diff --git a/Applications/ApplicationsLib/ProjectData.cpp b/Applications/ApplicationsLib/ProjectData.cpp
index de6d45adaa8c46c7ad637ac92f0e7d2bf29ae164..053e62e7882f539002979dfb09e6f4d96ee95073 100644
--- a/Applications/ApplicationsLib/ProjectData.cpp
+++ b/Applications/ApplicationsLib/ProjectData.cpp
@@ -38,6 +38,10 @@
#include "ProcessLib/CreateJacobianAssembler.h"
#include "ProcessLib/DeactivatedSubdomain.h"
+// PhreeqcIO
+#include "ChemistryLib/CreatePhreeqcIO.h"
+#include "ProcessLib/ComponentTransport/ComponentTransportProcess.h"
+
// FileIO
#include "GeoLib/IO/XmlIO/Boost/BoostXmlGmlInterface.h"
#include "MeshLib/IO/readMeshFromFile.h"
@@ -338,6 +342,11 @@ ProjectData::ProjectData(BaseLib::ConfigTree const& project_config,
//! \ogs_file_param{prj__nonlinear_solvers}
parseNonlinearSolvers(project_config.getConfigSubtree("nonlinear_solvers"));
+ parseChemicalSystem(
+ //! \ogs_file_param{prj__chemical_system}
+ project_config.getConfigSubtreeOptional("chemical_system"),
+ output_directory);
+
//! \ogs_file_param{prj__time_loop}
parseTimeLoop(project_config.getConfigSubtree("time_loop"),
output_directory);
@@ -923,8 +932,9 @@ void ProjectData::parseTimeLoop(BaseLib::ConfigTree const& config,
{
DBUG("Reading time loop configuration.");
- _time_loop = ProcessLib::createTimeLoop(
- config, output_directory, _processes, _nonlinear_solvers, _mesh_vec);
+ _time_loop = ProcessLib::createTimeLoop(config, output_directory,
+ _processes, _nonlinear_solvers,
+ _mesh_vec, _chemical_system);
if (!_time_loop)
{
@@ -996,3 +1006,52 @@ void ProjectData::parseCurves(
"The curve name is not unique.");
}
}
+
+void ProjectData::parseChemicalSystem(
+ boost::optional<BaseLib::ConfigTree> const& config,
+ std::string const& output_directory)
+{
+ if (!config)
+ return;
+
+ INFO(
+ "Ready for initializing interface to a chemical solver for water "
+ "chemistry calculation.");
+
+ auto const& process = _processes.begin()->second;
+ if (auto const* component_transport_process = dynamic_cast<
+ ProcessLib::ComponentTransport::ComponentTransportProcess const*>(
+ process.get()))
+ {
+ auto const chemical_solver =
+ //! \ogs_file_attr{prj__chemical_system__chemical_solver}
+ config->getConfigAttribute<std::string>("chemical_solver");
+
+ if (boost::iequals(chemical_solver, "Phreeqc"))
+ {
+ INFO(
+ "Configuring phreeqc interface for water chemistry "
+ "calculation.");
+
+ auto const& process_id_to_component_name_map =
+ component_transport_process->getProcessIDToComponentNameMap();
+
+ _chemical_system = ChemistryLib::createPhreeqcIO(
+ _mesh_vec[0]->getNumberOfBaseNodes(),
+ process_id_to_component_name_map, *config, output_directory);
+ }
+ else
+ {
+ OGS_FATAL(
+ "Unknown chemical solver. Please specify Phreeqc as the solver "
+ "for water chemistry calculation instead.");
+ }
+ }
+ else
+ {
+ OGS_FATAL(
+ "The specified type of the process to be solved is not component "
+ "transport process so that water chemistry calculation could not "
+ "be activated.");
+ }
+}
diff --git a/Applications/ApplicationsLib/ProjectData.h b/Applications/ApplicationsLib/ProjectData.h
index b319c3341ff2c285030afd1bccaccea57e29c29e..a488bc280e9965d5d7710aebe2d28c037f2a872a 100644
--- a/Applications/ApplicationsLib/ProjectData.h
+++ b/Applications/ApplicationsLib/ProjectData.h
@@ -21,6 +21,7 @@
#include "MaterialLib/MPL/Medium.h"
#include "MathLib/InterpolationAlgorithms/PiecewiseLinearInterpolation.h"
+#include "ChemistryLib/PhreeqcIO.h"
#include "ParameterLib/CoordinateSystem.h"
#include "ParameterLib/Parameter.h"
#include "ProcessLib/Process.h"
@@ -112,6 +113,9 @@ private:
void parseCurves(boost::optional<BaseLib::ConfigTree> const& config);
+ void parseChemicalSystem(boost::optional<BaseLib::ConfigTree> const& config,
+ const std::string& output_directory);
+
std::unique_ptr<MaterialPropertyLib::Medium> _medium;
std::vector<std::unique_ptr<MeshLib::Mesh>> _mesh_vec;
std::map<std::string, std::unique_ptr<ProcessLib::Process>> _processes;
@@ -134,4 +138,6 @@ private:
std::map<std::string,
std::unique_ptr<MathLib::PiecewiseLinearInterpolation>>
_curves;
+
+ std::unique_ptr<ChemistryLib::PhreeqcIO> _chemical_system;
};
diff --git a/BaseLib/ConfigTree.h b/BaseLib/ConfigTree.h
index 97b5aa726214d407ed2b8a6b6737e7d0aa4e9462..5ff3dbd421369eb2086023ed8ab169bb87d3b234 100644
--- a/BaseLib/ConfigTree.h
+++ b/BaseLib/ConfigTree.h
@@ -270,6 +270,9 @@ public:
//! used anymore!
ConfigTree& operator=(ConfigTree &&);
+ //! Used to get the project file name.
+ std::string const& getProjectFileName() const { return _filename; }
+
/*! \name Methods for directly accessing parameter values
*
*/
diff --git a/CMakeLists.txt b/CMakeLists.txt
index 3448b141bad5c4daac66de449359280a8d08f0a9..499a9d4658866459d0c2ed8d681f4e18bda8d91a 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -342,6 +342,7 @@ add_subdirectory( MathLib )
add_subdirectory( MeshLib )
add_subdirectory( MeshGeoToolsLib )
add_subdirectory( NumLib )
+add_subdirectory( ChemistryLib )
if(OGS_BUILD_CLI OR OGS_BUILD_UTILS OR BUILD_TESTING)
add_subdirectory( ParameterLib )
add_subdirectory( MaterialLib )
diff --git a/ChemistryLib/CMakeLists.txt b/ChemistryLib/CMakeLists.txt
new file mode 100644
index 0000000000000000000000000000000000000000..00b1349a2095b592ad7ffd16d2321697770bd7f2
--- /dev/null
+++ b/ChemistryLib/CMakeLists.txt
@@ -0,0 +1,21 @@
+#Source files grouped by a directory
+get_source_files(SOURCES)
+append_source_files(SOURCES PhreeqcIOData)
+
+# Create the library
+add_library(ChemistryLib ${SOURCES})
+if(BUILD_SHARED_LIBS)
+ install(TARGETS ChemistryLib LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR})
+endif()
+
+include(GenerateExportHeader)
+generate_export_header(ChemistryLib)
+
+target_link_libraries(ChemistryLib
+ PUBLIC iphreeqc
+ PRIVATE NumLib
+)
+
+if(OGS_USE_PCH)
+ cotire(ChemistryLib)
+endif()
diff --git a/ChemistryLib/CreateOutput.cpp b/ChemistryLib/CreateOutput.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..310a2037b74c3fa60b55521e3156ae17c85fd95e
--- /dev/null
+++ b/ChemistryLib/CreateOutput.cpp
@@ -0,0 +1,65 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#include <numeric>
+#include "CreateOutput.h"
+
+namespace ChemistryLib
+{
+std::unique_ptr<Output> createOutput(
+ std::vector<Component> const& components,
+ std::vector<EquilibriumPhase> const& equilibrium_phases,
+ std::vector<KineticReactant> const& kinetic_reactants,
+ std::string const& project_file_name)
+{
+ // Mark which phreeqc output items will be held.
+ std::vector<OutputItem> accepted_items{{"pH", ItemType::pH},
+ {"pe", ItemType::pe}};
+ for (auto const& component : components)
+ {
+ accepted_items.emplace_back(component.name, ItemType::Component);
+ }
+ for (auto const& equilibrium_phase : equilibrium_phases)
+ {
+ accepted_items.emplace_back(equilibrium_phase.name,
+ ItemType::EquilibriumPhase);
+ }
+ for (auto const& kinetic_reactant : kinetic_reactants)
+ {
+ accepted_items.emplace_back(kinetic_reactant.name,
+ ItemType::KineticReactant);
+ }
+
+ // Record ids of which phreeqc output items will be dropped.
+ BasicOutputSetups basic_output_setups(project_file_name);
+ auto const num_dropped_basic_items =
+ basic_output_setups.getNumberOfDroppedItems();
+ std::vector<int> dropped_item_ids(num_dropped_basic_items);
+ std::iota(dropped_item_ids.begin(), dropped_item_ids.end(), 0);
+
+ auto const num_dvalue_equilibrium_phases = equilibrium_phases.size();
+ auto const num_dvalue_kinetic_reactants = kinetic_reactants.size();
+ int const num_dvalue_items =
+ num_dvalue_equilibrium_phases + num_dvalue_kinetic_reactants;
+
+ auto const num_basic_items =
+ basic_output_setups.getNumberOfItemsInDisplay();
+ auto const num_components = components.size();
+ auto dvalue_item_id = num_basic_items + num_components + 1;
+ for (int i = 0; i < num_dvalue_items; ++i)
+ {
+ dropped_item_ids.push_back(dvalue_item_id);
+ dvalue_item_id += 2 * (i + 1);
+ }
+
+ return std::make_unique<Output>(basic_output_setups,
+ std::move(accepted_items),
+ std::move(dropped_item_ids));
+}
+} // namespace ChemistryLib
diff --git a/ChemistryLib/CreateOutput.h b/ChemistryLib/CreateOutput.h
new file mode 100644
index 0000000000000000000000000000000000000000..ae52db8b42a8898082b4da7378fe53b63f4dfa29
--- /dev/null
+++ b/ChemistryLib/CreateOutput.h
@@ -0,0 +1,26 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#pragma once
+
+#include <memory>
+
+#include "Output.h"
+#include "PhreeqcIOData/AqueousSolution.h"
+#include "PhreeqcIOData/EquilibriumPhase.h"
+#include "PhreeqcIOData/KineticReactant.h"
+
+namespace ChemistryLib
+{
+std::unique_ptr<Output> createOutput(
+ std::vector<Component> const& components,
+ std::vector<EquilibriumPhase> const& equilibrium_phases,
+ std::vector<KineticReactant> const& kinetic_reactants,
+ std::string const& project_file_name);
+} // namespace ChemistryLib
diff --git a/ChemistryLib/CreatePhreeqcIO.cpp b/ChemistryLib/CreatePhreeqcIO.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..9100dc63a6f636b5ddd9ca0cbdbeee9b2eec389a
--- /dev/null
+++ b/ChemistryLib/CreatePhreeqcIO.cpp
@@ -0,0 +1,125 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#include <fstream>
+
+#include "BaseLib/ConfigTreeUtil.h"
+#include "BaseLib/Error.h"
+#include "CreateOutput.h"
+#include "CreatePhreeqcIO.h"
+#include "PhreeqcIO.h"
+#include "PhreeqcIOData/AqueousSolution.h"
+#include "PhreeqcIOData/CreateAqueousSolution.h"
+#include "PhreeqcIOData/CreateEquilibriumPhase.h"
+#include "PhreeqcIOData/CreateKineticReactant.h"
+#include "PhreeqcIOData/CreateReactionRate.h"
+#include "PhreeqcIOData/EquilibriumPhase.h"
+#include "PhreeqcIOData/KineticReactant.h"
+#include "PhreeqcIOData/ReactionRate.h"
+
+namespace ChemistryLib
+{
+std::unique_ptr<PhreeqcIO> createPhreeqcIO(
+ std::size_t const num_nodes,
+ std::vector<std::pair<int, std::string>> const&
+ process_id_to_component_name_map,
+ BaseLib::ConfigTree const& config,
+ std::string const& output_directory)
+{
+ auto const& num_chemical_systems = num_nodes;
+
+ // database
+ //! \ogs_file_param{prj__chemical_system__database}
+ auto const database = config.getConfigParameter<std::string>("database");
+ auto path_to_database =
+ BaseLib::joinPaths(BaseLib::getProjectDirectory(), database);
+
+ if (BaseLib::IsFileExisting(path_to_database))
+ {
+ INFO("Found the specified thermodynamic database: %s",
+ path_to_database.c_str());
+ }
+ else
+ {
+ OGS_FATAL("Not found the specified thermodynamicdatabase: %s",
+ path_to_database.c_str());
+ }
+
+ // solution
+ auto const aqueous_solution_per_chem_sys = createAqueousSolution(
+ //! \ogs_file_param{prj__chemical_system__solution}
+ config.getConfigSubtree("solution"));
+
+ auto const& components_per_chem_sys =
+ aqueous_solution_per_chem_sys.components;
+ for (auto const& component : components_per_chem_sys)
+ {
+ auto process_id_to_component_name_map_element = std::find_if(
+ process_id_to_component_name_map.begin(),
+ process_id_to_component_name_map.end(),
+ [&component](std::pair<int, std::string> const& map_element) {
+ return map_element.second == component.name;
+ });
+
+ if (process_id_to_component_name_map_element ==
+ process_id_to_component_name_map.end())
+ {
+ OGS_FATAL(
+ "Component %s given in <solution>/<components> is not found in "
+ "specified coupled processes (see "
+ "<process>/<process_variables>/<concentration>).",
+ component.name.c_str());
+ }
+ }
+ if (components_per_chem_sys.size() + 1 !=
+ process_id_to_component_name_map.size())
+ {
+ OGS_FATAL(
+ "The number of components given in <solution>/<components> is not "
+ "in line with the number of transport processes - 1 which stands "
+ "for the transport process of hydrogen.");
+ }
+
+ std::vector<AqueousSolution> aqueous_solutions(
+ num_chemical_systems, aqueous_solution_per_chem_sys);
+
+ // equilibrium phases
+ auto const equilibrium_phases_per_chem_sys = createEquilibriumPhases(
+ //! \ogs_file_param{prj__chemical_system__equilibrium_phases}
+ config.getConfigSubtreeOptional("equilibrium_phases"));
+ std::vector<std::vector<EquilibriumPhase>> equilibrium_phases(
+ num_chemical_systems, equilibrium_phases_per_chem_sys);
+
+ // kinetic reactants
+ auto const kinetic_reactants_per_chem_sys = createKineticReactants(
+ //! \ogs_file_param{prj__chemical_system__kinetic_reactants}
+ config.getConfigSubtreeOptional("kinetic_reactants"));
+ std::vector<std::vector<KineticReactant>> kinetic_reactants(
+ num_chemical_systems, kinetic_reactants_per_chem_sys);
+
+ // rates
+ auto reaction_rates = createReactionRates(
+ //! \ogs_file_param{prj__chemical_system__rates}
+ config.getConfigSubtreeOptional("rates"));
+
+ // output
+ auto const project_file_name = BaseLib::joinPaths(
+ output_directory,
+ BaseLib::extractBaseNameWithoutExtension(config.getProjectFileName()));
+ auto output =
+ createOutput(components_per_chem_sys, equilibrium_phases_per_chem_sys,
+ kinetic_reactants_per_chem_sys, project_file_name);
+
+ return std::make_unique<PhreeqcIO>(
+ project_file_name, std::move(path_to_database),
+ std::move(aqueous_solutions), std::move(equilibrium_phases),
+ std::move(kinetic_reactants), std::move(reaction_rates),
+ std::move(output), process_id_to_component_name_map);
+}
+} // namespace ChemistryLib
diff --git a/ChemistryLib/CreatePhreeqcIO.h b/ChemistryLib/CreatePhreeqcIO.h
new file mode 100644
index 0000000000000000000000000000000000000000..46652a3d1bf48296d30c58bcd5413c5dcb346eb1
--- /dev/null
+++ b/ChemistryLib/CreatePhreeqcIO.h
@@ -0,0 +1,34 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#pragma once
+
+#include <memory>
+
+#include "PhreeqcIO.h"
+
+namespace BaseLib
+{
+class ConfigTree;
+}
+
+namespace ProcessLib
+{
+class Process;
+}
+
+namespace ChemistryLib
+{
+std::unique_ptr<PhreeqcIO> createPhreeqcIO(
+ std::size_t const num_nodes,
+ std::vector<std::pair<int, std::string>> const&
+ process_id_to_component_name_map,
+ BaseLib::ConfigTree const& config,
+ std::string const& output_directory);
+} // namespace ChemistryLib
diff --git a/ChemistryLib/Output.cpp b/ChemistryLib/Output.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..64593e54754665ea5c905a0806d55a370e4eba08
--- /dev/null
+++ b/ChemistryLib/Output.cpp
@@ -0,0 +1,75 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#include <fstream>
+
+#include "Output.h"
+
+namespace ChemistryLib
+{
+std::ofstream& operator<<(std::ofstream& out,
+ BasicOutputSetups const& basic_output_setups)
+{
+ out << "-file " << basic_output_setups.output_file << "\n";
+ out << "-high_precision " << std::boolalpha
+ << basic_output_setups.use_high_precision << "\n";
+ out << "-simulation " << std::boolalpha
+ << basic_output_setups.display_simulation_id << "\n";
+ out << "-state " << std::boolalpha << basic_output_setups.display_state
+ << "\n";
+ out << "-distance " << std::boolalpha
+ << basic_output_setups.display_distance << "\n";
+ out << "-time " << std::boolalpha
+ << basic_output_setups.display_current_time << "\n";
+ out << "-step " << std::boolalpha << basic_output_setups.display_time_step
+ << "\n";
+
+ return out;
+}
+
+std::ofstream& operator<<(std::ofstream& out, Output const& output)
+{
+ out << output.basic_output_setups;
+
+ auto const component_items =
+ output.getOutputItemsByItemType(ItemType::Component);
+ out << "-totals";
+ for (auto const& component_item : component_items)
+ {
+ out << " " << component_item.name;
+ }
+ out << "\n";
+
+ auto const equilibrium_phase_items =
+ output.getOutputItemsByItemType(ItemType::EquilibriumPhase);
+ if (!equilibrium_phase_items.empty())
+ {
+ out << "-equilibrium_phases";
+ for (auto const& equilibrium_phase_item : equilibrium_phase_items)
+ {
+ out << " " << equilibrium_phase_item.name;
+ }
+ out << "\n";
+ }
+
+ auto const kinetic_reactant_items =
+ output.getOutputItemsByItemType(ItemType::KineticReactant);
+ if (!kinetic_reactant_items.empty())
+ {
+ out << "-kinetic_reactants";
+ for (auto const& kinetic_reactant_item : kinetic_reactant_items)
+ {
+ out << " " << kinetic_reactant_item.name;
+ }
+ out << "\n";
+ }
+
+ return out;
+}
+} // namespace ChemistryLib
diff --git a/ChemistryLib/Output.h b/ChemistryLib/Output.h
new file mode 100644
index 0000000000000000000000000000000000000000..3af4978de90cd5d7235156e3795579c6a7c70878
--- /dev/null
+++ b/ChemistryLib/Output.h
@@ -0,0 +1,106 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#pragma once
+
+#include <algorithm>
+#include <iosfwd>
+#include <string>
+#include <vector>
+
+namespace ChemistryLib
+{
+class BasicOutputSetups
+{
+public:
+ explicit BasicOutputSetups(std::string const& project_file_name)
+ : output_file(project_file_name + "_phreeqc.out")
+ {
+ }
+
+ int getNumberOfItemsInDisplay()
+ {
+ return display_simulation_id + display_state + display_solution_id +
+ display_distance + display_current_time + display_time_step +
+ display_pH + display_pe;
+ }
+
+ int getNumberOfDroppedItems()
+ {
+ return display_simulation_id + display_state + display_solution_id +
+ display_distance + display_current_time + display_time_step;
+ }
+
+ friend std::ofstream& operator<<(
+ std::ofstream& out, BasicOutputSetups const& basic_output_setups);
+
+ std::string const output_file;
+
+private:
+ static const bool display_simulation_id = false;
+ static const bool display_state = true;
+ static const bool display_solution_id = true;
+ static const bool display_distance = false;
+ static const bool display_current_time = false;
+ static const bool display_time_step = false;
+ static const bool display_pH = true;
+ static const bool display_pe = true;
+ static const bool use_high_precision = true;
+};
+
+enum class ItemType
+{
+ pH,
+ pe,
+ Component,
+ EquilibriumPhase,
+ KineticReactant
+};
+
+struct OutputItem
+{
+ OutputItem(std::string name_, ItemType item_type_)
+ : name(std::move(name_)), item_type(item_type_)
+ {
+ }
+
+ std::string const name;
+ ItemType const item_type;
+};
+
+struct Output
+{
+ Output(BasicOutputSetups basic_output_setups_,
+ std::vector<OutputItem>&& accepted_items_,
+ std::vector<int>&& dropped_item_ids_)
+ : basic_output_setups(basic_output_setups_),
+ accepted_items(std::move(accepted_items_)),
+ dropped_item_ids(std::move(dropped_item_ids_))
+ {
+ }
+
+ std::vector<OutputItem> getOutputItemsByItemType(ItemType item_type) const
+ {
+ std::vector<OutputItem> matching_items;
+ std::copy_if(accepted_items.cbegin(),
+ accepted_items.cend(),
+ std::back_inserter(matching_items),
+ [&item_type](OutputItem const& accepted_item) {
+ return accepted_item.item_type == item_type;
+ });
+ return matching_items;
+ }
+
+ friend std::ofstream& operator<<(std::ofstream& out, Output const& output);
+
+ BasicOutputSetups const basic_output_setups;
+ std::vector<OutputItem> const accepted_items;
+ std::vector<int> const dropped_item_ids;
+};
+} // namespace ChemistryLib
diff --git a/ChemistryLib/PhreeqcIO.cpp b/ChemistryLib/PhreeqcIO.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..a07db023d84969827a87935b800ba8e54d846c31
--- /dev/null
+++ b/ChemistryLib/PhreeqcIO.cpp
@@ -0,0 +1,366 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#include <boost/algorithm/string.hpp>
+#include <cmath>
+#include <fstream>
+
+#include "BaseLib/Algorithm.h"
+#include "BaseLib/ConfigTreeUtil.h"
+#include "Output.h"
+#include "PhreeqcIO.h"
+#include "ThirdParty/iphreeqc/src/src/IPhreeqc.h"
+
+namespace ChemistryLib
+{
+void PhreeqcIO::doWaterChemistryCalculation(
+ std::vector<GlobalVector*>& process_solutions, double const dt)
+{
+ setAqueousSolutionsOrUpdateProcessSolutions(
+ process_solutions, Status::SettingAqueousSolutions);
+ setTimeStep(dt);
+
+ writeInputsToFile();
+
+ execute();
+
+ readOutputsFromFile();
+
+ setAqueousSolutionsOrUpdateProcessSolutions(
+ process_solutions, Status::UpdatingProcessSolutions);
+}
+
+void PhreeqcIO::setAqueousSolutionsOrUpdateProcessSolutions(
+ std::vector<GlobalVector*> const& process_solutions, Status const status)
+{
+ std::size_t const num_chemical_systems = _aqueous_solutions.size();
+ // Loop over chemical systems
+ for (std::size_t chemical_system_id = 0;
+ chemical_system_id < num_chemical_systems;
+ ++chemical_system_id)
+ {
+ // Get chemical compostion of solution in a particular chemical system
+ auto& aqueous_solution = _aqueous_solutions[chemical_system_id];
+ auto& components = aqueous_solution.components;
+ // Loop over transport process id map to retrieve component
+ // concentrations from process solutions or to update process solutions
+ // after chemical calculation by Phreeqc
+ for (auto const& process_id_to_component_name_map_element :
+ _process_id_to_component_name_map)
+ {
+ auto const& transport_process_id =
+ process_id_to_component_name_map_element.first;
+ auto const& transport_process_variable =
+ process_id_to_component_name_map_element.second;
+
+ auto& transport_process_solution =
+ process_solutions[transport_process_id];
+
+ auto component =
+ std::find_if(components.begin(), components.end(),
+ [&transport_process_variable](Component const& c) {
+ return c.name == transport_process_variable;
+ });
+
+ if (component != components.end())
+ {
+ switch (status)
+ {
+ case Status::SettingAqueousSolutions:
+ // Set component concentrations.
+ component->amount =
+ transport_process_solution->get(chemical_system_id);
+ break;
+ case Status::UpdatingProcessSolutions:
+ // Update solutions of component transport processes.
+ transport_process_solution->set(chemical_system_id,
+ component->amount);
+ break;
+ }
+ }
+
+ if (transport_process_variable == "H")
+ {
+ switch (status)
+ {
+ case Status::SettingAqueousSolutions:
+ {
+ // Set pH value by hydrogen concentration.
+ aqueous_solution.pH =
+ -std::log10(transport_process_solution->get(
+ chemical_system_id));
+ break;
+ }
+ case Status::UpdatingProcessSolutions:
+ {
+ // Update hydrogen concentration by pH value.
+ auto hydrogen_concentration =
+ std::pow(10, -aqueous_solution.pH);
+ transport_process_solution->set(chemical_system_id,
+ hydrogen_concentration);
+ break;
+ }
+ }
+ }
+ }
+ }
+}
+
+void PhreeqcIO::writeInputsToFile()
+{
+ DBUG("Writing phreeqc inputs into file '%s'.", _phreeqc_input_file.c_str());
+ std::ofstream out(_phreeqc_input_file, std::ofstream::out);
+
+ if (!out)
+ {
+ OGS_FATAL("Could not open file '%s' for writing phreeqc inputs.",
+ _phreeqc_input_file.c_str());
+ }
+
+ out << *this;
+
+ if (!out)
+ {
+ OGS_FATAL("Failed in generating phreeqc input file '%s'.",
+ _phreeqc_input_file.c_str());
+ }
+
+ out.close();
+}
+
+std::ofstream& operator<<(std::ofstream& out, PhreeqcIO const& phreeqc_io)
+{
+ out << "SELECTED_OUTPUT" << "\n";
+ out << *phreeqc_io._output << "\n";
+
+ auto const& reaction_rates = phreeqc_io._reaction_rates;
+ if (!reaction_rates.empty())
+ {
+ out << "RATES" << "\n";
+ out << reaction_rates << "\n";
+ }
+
+ std::size_t const num_chemical_systems =
+ phreeqc_io._aqueous_solutions.size();
+ for (std::size_t chemical_system_id = 0;
+ chemical_system_id < num_chemical_systems;
+ ++chemical_system_id)
+ {
+ auto const& aqueous_solution =
+ phreeqc_io._aqueous_solutions[chemical_system_id];
+ out << "SOLUTION " << chemical_system_id + 1 << "\n";
+ out << aqueous_solution << "\n";
+
+ auto const& equilibrium_phases =
+ phreeqc_io._equilibrium_phases[chemical_system_id];
+ if (!equilibrium_phases.empty())
+ {
+ out << "EQUILIBRIUM_PHASES " << chemical_system_id + 1 << "\n";
+ out << equilibrium_phases << "\n";
+ }
+
+ auto const& kinetic_reactants =
+ phreeqc_io._kinetic_reactants[chemical_system_id];
+ if (!kinetic_reactants.empty())
+ {
+ out << "KINETICS " << chemical_system_id + 1 << "\n";
+ out << kinetic_reactants;
+ out << "-steps " << phreeqc_io._dt << "\n" << "\n";
+ }
+
+ out << "END" << "\n" << "\n";
+ }
+
+ return out;
+}
+
+void PhreeqcIO::execute()
+{
+ INFO("Phreeqc: Executing chemical calculation.");
+ // initialize phreeqc configurations
+ auto const instance_id = CreateIPhreeqc();
+
+ // load a specific database in the working directory
+ if (LoadDatabase(instance_id, _database.c_str()) != 0)
+ {
+ OGS_FATAL(
+ "Failed in loading the specified thermodynamic database file: %s.",
+ _database.c_str());
+ }
+
+ SetSelectedOutputFileOn(instance_id, 1);
+
+ if (RunFile(instance_id, _phreeqc_input_file.c_str()) > 0)
+ {
+ OutputErrorString(instance_id);
+ OGS_FATAL(
+ "Failed in performing speciation calculation with the generated "
+ "phreeqc input file '%s'.",
+ _phreeqc_input_file.c_str());
+ }
+}
+
+void PhreeqcIO::readOutputsFromFile()
+{
+ auto const& basic_output_setups = _output->basic_output_setups;
+ auto const& phreeqc_result_file = basic_output_setups.output_file;
+ DBUG("Reading phreeqc results from file '%s'.",
+ phreeqc_result_file.c_str());
+ std::ifstream in(phreeqc_result_file);
+
+ if (!in)
+ {
+ OGS_FATAL("Could not open phreeqc result file '%s'.",
+ phreeqc_result_file.c_str());
+ }
+
+ in >> *this;
+
+ if (!in)
+ {
+ OGS_FATAL("Error when reading phreeqc result file '%s'",
+ phreeqc_result_file.c_str());
+ }
+
+ in.close();
+}
+
+std::ifstream& operator>>(std::ifstream& in, PhreeqcIO& phreeqc_io)
+{
+ // Skip the headline
+ in.ignore(std::numeric_limits<std::streamsize>::max(), '\n');
+
+ std::string line;
+ auto const& output = *phreeqc_io._output;
+ auto const& dropped_item_ids = output.dropped_item_ids;
+ std::size_t const num_chemical_systems =
+ phreeqc_io._aqueous_solutions.size();
+ for (std::size_t chemical_system_id = 0;
+ chemical_system_id < num_chemical_systems;
+ ++chemical_system_id)
+ {
+ // Skip equilibrium calculation result of initial solution
+ in.ignore(std::numeric_limits<std::streamsize>::max(), '\n');
+
+ // Get calculation result of the solution after the reaction
+ if (!std::getline(in, line))
+ {
+ OGS_FATAL(
+ "Error when reading calculation result of Solution %u after "
+ "the reaction.",
+ chemical_system_id);
+ }
+
+ std::vector<double> accepted_items;
+ std::vector<std::string> items;
+ boost::trim_if(line, boost::is_any_of("\t "));
+ boost::algorithm::split(items, line, boost::is_any_of("\t "),
+ boost::token_compress_on);
+ for (int item_id = 0; item_id < static_cast<int>(items.size());
+ ++item_id)
+ {
+ if (std::find(dropped_item_ids.begin(), dropped_item_ids.end(),
+ item_id) == dropped_item_ids.end())
+ {
+ double value;
+ try
+ {
+ value = std::stod(items[item_id]);
+ }
+ catch (const std::invalid_argument& e)
+ {
+ OGS_FATAL(
+ "Invalid argument. Could not convert string '%s' to "
+ "double for chemical system %d, column %d. Exception "
+ "'%s' was thrown.",
+ items[item_id].c_str(), chemical_system_id, item_id,
+ e.what());
+ }
+ catch (const std::out_of_range& e)
+ {
+ OGS_FATAL(
+ "Out of range error. Could not convert string '%s' to "
+ "double for chemical system %d, column %d. Exception "
+ "'%s' was thrown.",
+ items[item_id].c_str(), chemical_system_id, item_id,
+ e.what());
+ }
+ accepted_items.push_back(value);
+ }
+ }
+ assert(accepted_items.size() == output.accepted_items.size());
+
+ auto& aqueous_solution =
+ phreeqc_io._aqueous_solutions[chemical_system_id];
+ auto& components = aqueous_solution.components;
+ auto& equilibrium_phases =
+ phreeqc_io._equilibrium_phases[chemical_system_id];
+ auto& kinetic_reactants =
+ phreeqc_io._kinetic_reactants[chemical_system_id];
+ for (int item_id = 0; item_id < static_cast<int>(accepted_items.size());
+ ++item_id)
+ {
+ auto const& accepted_item = output.accepted_items[item_id];
+ auto const& item_name = accepted_item.name;
+
+ auto compare_by_name = [&item_name](auto const& item) {
+ return item.name == item_name;
+ };
+
+ switch (accepted_item.item_type)
+ {
+ case ItemType::pH:
+ {
+ // Update pH value
+ aqueous_solution.pH = accepted_items[item_id];
+ break;
+ }
+ case ItemType::pe:
+ {
+ // Update pe value
+ aqueous_solution.pe = accepted_items[item_id];
+ break;
+ }
+ case ItemType::Component:
+ {
+ // Update component concentrations
+ auto& component = BaseLib::findElementOrError(
+ components.begin(), components.end(), compare_by_name,
+ "Could not find component '" + item_name + "'.");
+ component.amount = accepted_items[item_id];
+ break;
+ }
+ case ItemType::EquilibriumPhase:
+ {
+ // Update amounts of equilibrium phases
+ auto& equilibrium_phase = BaseLib::findElementOrError(
+ equilibrium_phases.begin(), equilibrium_phases.end(),
+ compare_by_name,
+ "Could not find equilibrium phase '" + item_name +
+ "'.");
+ equilibrium_phase.amount = accepted_items[item_id];
+ break;
+ }
+ case ItemType::KineticReactant:
+ {
+ // Update amounts of kinetic reactants
+ auto& kinetic_reactant = BaseLib::findElementOrError(
+ kinetic_reactants.begin(), kinetic_reactants.end(),
+ compare_by_name,
+ "Could not find kinetic reactant '" + item_name + "'.");
+ kinetic_reactant.amount = accepted_items[item_id];
+ break;
+ }
+ }
+ }
+ }
+
+ return in;
+}
+} // namespace ChemistryLib
diff --git a/ChemistryLib/PhreeqcIO.h b/ChemistryLib/PhreeqcIO.h
new file mode 100644
index 0000000000000000000000000000000000000000..10e431d4bac321f953b642c459d5749a353ab01d
--- /dev/null
+++ b/ChemistryLib/PhreeqcIO.h
@@ -0,0 +1,85 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#pragma once
+
+#include <memory>
+
+#include "MathLib/LinAlg/GlobalMatrixVectorTypes.h"
+#include "Output.h"
+#include "PhreeqcIOData/AqueousSolution.h"
+#include "PhreeqcIOData/EquilibriumPhase.h"
+#include "PhreeqcIOData/KineticReactant.h"
+#include "PhreeqcIOData/ReactionRate.h"
+
+namespace ChemistryLib
+{
+enum class Status
+{
+ SettingAqueousSolutions,
+ UpdatingProcessSolutions
+};
+
+class PhreeqcIO
+{
+public:
+ PhreeqcIO(std::string const& project_file_name,
+ std::string&& database,
+ std::vector<AqueousSolution>&& aqueous_solutions,
+ std::vector<std::vector<EquilibriumPhase>>&& equilibrium_phases,
+ std::vector<std::vector<KineticReactant>>&& kinetic_reactants,
+ std::vector<ReactionRate>&& reaction_rates,
+ std::unique_ptr<Output>&& output,
+ std::vector<std::pair<int, std::string>> const&
+ process_id_to_component_name_map)
+ : _phreeqc_input_file(project_file_name + "_phreeqc.inp"),
+ _database(std::move(database)),
+ _aqueous_solutions(std::move(aqueous_solutions)),
+ _equilibrium_phases(std::move(equilibrium_phases)),
+ _kinetic_reactants(std::move(kinetic_reactants)),
+ _reaction_rates(std::move(reaction_rates)),
+ _output(std::move(output)),
+ _process_id_to_component_name_map(process_id_to_component_name_map)
+ {
+ }
+
+ void doWaterChemistryCalculation(
+ std::vector<GlobalVector*>& process_solutions, double const dt);
+
+ void setAqueousSolutionsOrUpdateProcessSolutions(
+ std::vector<GlobalVector*> const& process_solutions,
+ Status const status);
+
+ void setTimeStep(double const dt) { _dt = dt; }
+
+ void writeInputsToFile();
+
+ void execute();
+
+ void readOutputsFromFile();
+
+ friend std::ofstream& operator<<(std::ofstream& out,
+ PhreeqcIO const& phreeqc_io);
+
+ friend std::ifstream& operator>>(std::ifstream& in, PhreeqcIO& phreeqc_io);
+
+ std::string const _phreeqc_input_file;
+
+private:
+ std::string const _database;
+ std::vector<AqueousSolution> _aqueous_solutions;
+ std::vector<std::vector<EquilibriumPhase>> _equilibrium_phases;
+ std::vector<std::vector<KineticReactant>> _kinetic_reactants;
+ std::vector<ReactionRate> const _reaction_rates;
+ std::unique_ptr<Output> const _output;
+ std::vector<std::pair<int, std::string>> const&
+ _process_id_to_component_name_map;
+ double _dt;
+};
+} // namespace ChemistryLib
diff --git a/ChemistryLib/PhreeqcIOData/AqueousSolution.cpp b/ChemistryLib/PhreeqcIOData/AqueousSolution.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..932f3f6882b2da4078e5a33a9a07aef6be757c47
--- /dev/null
+++ b/ChemistryLib/PhreeqcIOData/AqueousSolution.cpp
@@ -0,0 +1,50 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#include <fstream>
+
+#include "AqueousSolution.h"
+
+namespace ChemistryLib
+{
+std::ofstream& operator<<(std::ofstream& out,
+ AqueousSolution const& aqueous_solution)
+{
+ out << "temp " << aqueous_solution.temperature << "\n";
+
+ out << "pressure " << aqueous_solution.pressure << "\n";
+
+ switch (aqueous_solution.means_of_adjusting_charge)
+ {
+ case MeansOfAdjustingCharge::pH:
+ out << "pH " << aqueous_solution.pH << " charge"
+ << "\n";
+ out << "pe " << aqueous_solution.pe << "\n";
+ break;
+ case MeansOfAdjustingCharge::pe:
+ out << "pH " << aqueous_solution.pH << "\n";
+ out << "pe " << aqueous_solution.pe << " charge"
+ << "\n";
+ break;
+ case MeansOfAdjustingCharge::Unspecified:
+ out << "pH " << aqueous_solution.pH << "\n";
+ out << "pe " << aqueous_solution.pe << "\n";
+ break;
+ }
+
+ out << "units mol/kgw\n";
+
+ for (auto const& component : aqueous_solution.components)
+ {
+ out << component.name << " " << component.amount << "\n";
+ }
+
+ return out;
+}
+} // namespace ChemistryLib
diff --git a/ChemistryLib/PhreeqcIOData/AqueousSolution.h b/ChemistryLib/PhreeqcIOData/AqueousSolution.h
new file mode 100644
index 0000000000000000000000000000000000000000..42844d77a7edb67a73f0acb6331fd6cdc7cdd6a7
--- /dev/null
+++ b/ChemistryLib/PhreeqcIOData/AqueousSolution.h
@@ -0,0 +1,58 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#pragma once
+
+#include <iosfwd>
+#include <string>
+#include <vector>
+
+namespace ChemistryLib
+{
+struct Component
+{
+ explicit Component(std::string name_) : name(std::move(name_)) {}
+
+ std::string const name;
+ double amount;
+};
+
+enum class MeansOfAdjustingCharge
+{
+ pH,
+ pe,
+ Unspecified
+};
+
+struct AqueousSolution
+{
+ AqueousSolution(double temperature_,
+ double pressure_,
+ double pe_,
+ std::vector<Component>&& components_,
+ MeansOfAdjustingCharge means_of_adjusting_charge_)
+ : temperature(temperature_),
+ pressure(pressure_),
+ pe(pe_),
+ components(std::move(components_)),
+ means_of_adjusting_charge(means_of_adjusting_charge_)
+ {
+ }
+
+ friend std::ofstream& operator<<(std::ofstream& out,
+ AqueousSolution const& aqueous_solution);
+
+ double temperature;
+ double pressure;
+ double pH;
+ double pe;
+ std::vector<Component> components;
+ MeansOfAdjustingCharge const means_of_adjusting_charge;
+};
+} // namespace ChemistryLib
diff --git a/ChemistryLib/PhreeqcIOData/CreateAqueousSolution.cpp b/ChemistryLib/PhreeqcIOData/CreateAqueousSolution.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..27946a8ac1b3b63e1b742b69ccf0d14f9cd460f3
--- /dev/null
+++ b/ChemistryLib/PhreeqcIOData/CreateAqueousSolution.cpp
@@ -0,0 +1,73 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#include "AqueousSolution.h"
+#include "BaseLib/ConfigTree.h"
+#include "BaseLib/Error.h"
+
+namespace ChemistryLib
+{
+AqueousSolution createAqueousSolution(BaseLib::ConfigTree const& config)
+{
+ //! \ogs_file_param{prj__chemical_system__solution__temperature}
+ auto const temperature = config.getConfigParameter<double>("temperature");
+
+ //! \ogs_file_param{prj__chemical_system__solution__pressure}
+ auto const pressure = config.getConfigParameter<double>("pressure");
+
+ //! \ogs_file_param{prj__chemical_system__solution__pe}
+ auto const pe = config.getConfigParameter<double>("pe");
+
+ //! \ogs_file_param{prj__chemical_system__solution__components}
+ auto comp_config = config.getConfigSubtree("components");
+
+ std::vector<Component> components;
+ for (
+ auto const& component_name :
+ //! \ogs_file_param{prj__chemical_system__solution__components__component}
+ comp_config.getConfigParameterList<std::string>("component"))
+ {
+ components.emplace_back(component_name);
+ }
+
+ // conversion the variable 'means_of_adjusting_charge' from std::string to
+ // enumerate class.
+ auto const means_of_adjusting_charge_in_str =
+ //! \ogs_file_param{prj__chemical_system__solution__means_of_adjusting_charge}
+ config.getConfigParameterOptional<std::string>(
+ "means_of_adjusting_charge");
+
+ MeansOfAdjustingCharge means_of_adjusting_charge;
+ if (means_of_adjusting_charge_in_str)
+ {
+ if (*means_of_adjusting_charge_in_str == "pH")
+ {
+ means_of_adjusting_charge = MeansOfAdjustingCharge::pH;
+ }
+ else if (*means_of_adjusting_charge_in_str == "pe")
+ {
+ means_of_adjusting_charge = MeansOfAdjustingCharge::pe;
+ }
+ else
+ {
+ OGS_FATAL(
+ "Error in specifying means of adjusting charge. Achieving "
+ "charge balance is currently supported with the way of "
+ "adjusting pH value or pe value.");
+ }
+ }
+ else
+ {
+ means_of_adjusting_charge = MeansOfAdjustingCharge::Unspecified;
+ }
+
+ return {temperature, pressure, pe, std::move(components),
+ means_of_adjusting_charge};
+}
+} // namespace ChemistryLib
diff --git a/ChemistryLib/PhreeqcIOData/CreateAqueousSolution.h b/ChemistryLib/PhreeqcIOData/CreateAqueousSolution.h
new file mode 100644
index 0000000000000000000000000000000000000000..ca1fa63545f0413637dffaf42cd9a0cbbb070c96
--- /dev/null
+++ b/ChemistryLib/PhreeqcIOData/CreateAqueousSolution.h
@@ -0,0 +1,25 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#pragma once
+
+namespace BaseLib
+{
+class ConfigTree;
+}
+
+namespace ChemistryLib
+{
+struct AqueousSolution;
+}
+
+namespace ChemistryLib
+{
+AqueousSolution createAqueousSolution(BaseLib::ConfigTree const& config);
+} // namespace ChemistryLib
diff --git a/ChemistryLib/PhreeqcIOData/CreateEquilibriumPhase.cpp b/ChemistryLib/PhreeqcIOData/CreateEquilibriumPhase.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..1f0f031a2eae100de2912fa82f5128f5ea7ff208
--- /dev/null
+++ b/ChemistryLib/PhreeqcIOData/CreateEquilibriumPhase.cpp
@@ -0,0 +1,49 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#include "BaseLib/ConfigTree.h"
+#include "EquilibriumPhase.h"
+
+namespace ChemistryLib
+{
+std::vector<EquilibriumPhase> createEquilibriumPhases(
+ boost::optional<BaseLib::ConfigTree> const& config)
+{
+ if (!config)
+ {
+ return {};
+ }
+
+ std::vector<EquilibriumPhase> equilibrium_phases;
+ for (
+ auto const& equilibrium_phase_config :
+ //! \ogs_file_param{prj__chemical_system__equilibrium_phases__equilibrium_phase}
+ config->getConfigSubtreeList("equilibrium_phase"))
+ {
+ auto name =
+ //! \ogs_file_param{prj__chemical_system__equilibrium_phases__equilibrium_phase__name}
+ equilibrium_phase_config.getConfigParameter<std::string>("name");
+
+ double const initial_amount =
+ //! \ogs_file_param{prj__chemical_system__equilibrium_phases__equilibrium_phase__initial_amount}
+ equilibrium_phase_config.getConfigParameter<double>(
+ "initial_amount");
+
+ double const saturation_index =
+ //! \ogs_file_param{prj__chemical_system__equilibrium_phases__equilibrium_phase__saturation_index}
+ equilibrium_phase_config.getConfigParameter<double>(
+ "saturation_index");
+
+ equilibrium_phases.emplace_back(
+ std::move(name), initial_amount, saturation_index);
+ }
+
+ return equilibrium_phases;
+}
+} // namespace ChemistryLib
diff --git a/ChemistryLib/PhreeqcIOData/CreateEquilibriumPhase.h b/ChemistryLib/PhreeqcIOData/CreateEquilibriumPhase.h
new file mode 100644
index 0000000000000000000000000000000000000000..36e6b087f95a1af1b678923e5158f24c7b92543c
--- /dev/null
+++ b/ChemistryLib/PhreeqcIOData/CreateEquilibriumPhase.h
@@ -0,0 +1,29 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#pragma once
+
+#include <boost/optional/optional.hpp>
+#include <vector>
+
+namespace BaseLib
+{
+class ConfigTree;
+}
+
+namespace ChemistryLib
+{
+struct EquilibriumPhase;
+}
+
+namespace ChemistryLib
+{
+std::vector<EquilibriumPhase> createEquilibriumPhases(
+ boost::optional<BaseLib::ConfigTree> const& config);
+} // namespace ChemistryLib
diff --git a/ChemistryLib/PhreeqcIOData/CreateKineticReactant.cpp b/ChemistryLib/PhreeqcIOData/CreateKineticReactant.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..2a95c1f2a8e09ed913071bdd2ff594e99025b8b7
--- /dev/null
+++ b/ChemistryLib/PhreeqcIOData/CreateKineticReactant.cpp
@@ -0,0 +1,47 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#include "BaseLib/ConfigTree.h"
+#include "KineticReactant.h"
+
+namespace ChemistryLib
+{
+std::vector<KineticReactant> createKineticReactants(
+ boost::optional<BaseLib::ConfigTree> const& config)
+{
+ if (!config)
+ {
+ return {};
+ }
+
+ std::vector<KineticReactant> kinetic_reactants;
+ for (
+ auto const& reactant_config :
+ //! \ogs_file_param{prj__chemical_system__kinetic_reactants__kinetic_reactant}
+ config->getConfigSubtreeList("kinetic_reactant"))
+ {
+ //! \ogs_file_param{prj__chemical_system__kinetic_reactants__kinetic_reactant__name}
+ auto name = reactant_config.getConfigParameter<std::string>("name");
+
+ double const initial_amount =
+ //! \ogs_file_param{prj__chemical_system__kinetic_reactants__kinetic_reactant__initial_amount}
+ reactant_config.getConfigParameter<double>("initial_amount");
+
+ auto parameters =
+ //! \ogs_file_param{prj__chemical_system__kinetic_reactants__kinetic_reactant__parameters}
+ reactant_config.getConfigParameterOptional<std::vector<double>>(
+ "parameters");
+
+ kinetic_reactants.emplace_back(
+ std::move(name), initial_amount, std::move(parameters));
+ }
+
+ return kinetic_reactants;
+}
+} // namespace ChemistryLib
diff --git a/ChemistryLib/PhreeqcIOData/CreateKineticReactant.h b/ChemistryLib/PhreeqcIOData/CreateKineticReactant.h
new file mode 100644
index 0000000000000000000000000000000000000000..8aaa80ac9e7fadfd46046126d15d3c36eb4ab666
--- /dev/null
+++ b/ChemistryLib/PhreeqcIOData/CreateKineticReactant.h
@@ -0,0 +1,29 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#pragma once
+
+#include <boost/optional/optional.hpp>
+#include <vector>
+
+namespace BaseLib
+{
+class ConfigTree;
+}
+
+namespace ChemistryLib
+{
+struct KineticReactant;
+}
+
+namespace ChemistryLib
+{
+std::vector<KineticReactant> createKineticReactants(
+ boost::optional<BaseLib::ConfigTree> const& config);
+} // namespace ChemistryLib
diff --git a/ChemistryLib/PhreeqcIOData/CreateReactionRate.cpp b/ChemistryLib/PhreeqcIOData/CreateReactionRate.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..d8688eaa203cb898279f4334e3cf959e8f843121
--- /dev/null
+++ b/ChemistryLib/PhreeqcIOData/CreateReactionRate.cpp
@@ -0,0 +1,50 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#include "BaseLib/ConfigTree.h"
+#include "ReactionRate.h"
+
+namespace ChemistryLib
+{
+std::vector<ReactionRate> createReactionRates(
+ boost::optional<BaseLib::ConfigTree> const& config)
+{
+ if (!config)
+ {
+ return {};
+ }
+
+ std::vector<ReactionRate> reaction_rates;
+ for (auto const& rate_config :
+ //! \ogs_file_param{prj__chemical_system__rates__rate}
+ config->getConfigSubtreeList("rate"))
+ {
+ auto kinetic_reactant =
+ //! \ogs_file_param{prj__chemical_system__rates__rate__kinetic_reactant}
+ rate_config.getConfigParameter<std::string>("kinetic_reactant");
+
+ std::vector<std::string> expression_statements;
+ auto const expression_config =
+ //! \ogs_file_param{prj__chemical_system__rates__rate__expression}
+ rate_config.getConfigSubtree("expression");
+ for (
+ auto const& expression_statement :
+ //! \ogs_file_param{prj__chemical_system__rates__rate__expression__statement}
+ expression_config.getConfigParameterList<std::string>("statement"))
+ {
+ expression_statements.push_back(expression_statement);
+ }
+
+ reaction_rates.emplace_back(std::move(kinetic_reactant),
+ std::move(expression_statements));
+ }
+
+ return reaction_rates;
+}
+} // namespace ChemistryLib
diff --git a/ChemistryLib/PhreeqcIOData/CreateReactionRate.h b/ChemistryLib/PhreeqcIOData/CreateReactionRate.h
new file mode 100644
index 0000000000000000000000000000000000000000..98092ffd2ec170aece011a2d0bf524ec976e1bd5
--- /dev/null
+++ b/ChemistryLib/PhreeqcIOData/CreateReactionRate.h
@@ -0,0 +1,29 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#pragma once
+
+#include <boost/optional/optional.hpp>
+#include <vector>
+
+namespace BaseLib
+{
+class ConfigTree;
+}
+
+namespace ChemistryLib
+{
+struct ReactionRate;
+}
+
+namespace ChemistryLib
+{
+std::vector<ReactionRate> createReactionRates(
+ boost::optional<BaseLib::ConfigTree> const& config);
+} // namespace ChemistryLib
diff --git a/ChemistryLib/PhreeqcIOData/EquilibriumPhase.cpp b/ChemistryLib/PhreeqcIOData/EquilibriumPhase.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..243263a9af322fefd641d0d84d2add06aa3682e4
--- /dev/null
+++ b/ChemistryLib/PhreeqcIOData/EquilibriumPhase.cpp
@@ -0,0 +1,30 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#include <fstream>
+
+#include "EquilibriumPhase.h"
+
+namespace ChemistryLib
+{
+std::ofstream& operator<<(
+ std::ofstream& out, std::vector<EquilibriumPhase> const& equilibrium_phases)
+{
+ for (auto const& equilibrium_phase : equilibrium_phases)
+ {
+ out << equilibrium_phase.name;
+
+ out << " " << equilibrium_phase.saturation_index;
+
+ out << " " << equilibrium_phase.amount << "\n";
+ }
+
+ return out;
+}
+} // namespace ChemistryLib
diff --git a/ChemistryLib/PhreeqcIOData/EquilibriumPhase.h b/ChemistryLib/PhreeqcIOData/EquilibriumPhase.h
new file mode 100644
index 0000000000000000000000000000000000000000..21a2d206e8c67ab45602c822e0c7fd33ab27fb7b
--- /dev/null
+++ b/ChemistryLib/PhreeqcIOData/EquilibriumPhase.h
@@ -0,0 +1,42 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#pragma once
+
+#include <iosfwd>
+#include <string>
+#include <vector>
+
+namespace BaseLib
+{
+class ConfigTree;
+}
+
+namespace ChemistryLib
+{
+struct EquilibriumPhase
+{
+ EquilibriumPhase(std::string name_,
+ double amount_,
+ double saturation_index_)
+ : name(std::move(name_)),
+ amount(amount_),
+ saturation_index(saturation_index_)
+ {
+ }
+
+ friend std::ofstream& operator<<(
+ std::ofstream& out,
+ std::vector<EquilibriumPhase> const& equilibrium_phases);
+
+ std::string const name;
+ double amount;
+ double const saturation_index;
+};
+} // namespace ChemistryLib
diff --git a/ChemistryLib/PhreeqcIOData/KineticReactant.cpp b/ChemistryLib/PhreeqcIOData/KineticReactant.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..7d014bb98cdc99bd921eecd7ec16bf680d0c0c7c
--- /dev/null
+++ b/ChemistryLib/PhreeqcIOData/KineticReactant.cpp
@@ -0,0 +1,38 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#include <fstream>
+
+#include "KineticReactant.h"
+
+namespace ChemistryLib
+{
+std::ofstream& operator<<(std::ofstream& out,
+ std::vector<KineticReactant> const& kinetic_reactants)
+{
+ for (auto const& kinetic_reactant : kinetic_reactants)
+ {
+ out << kinetic_reactant.name << "\n";
+
+ out << "-m " << kinetic_reactant.amount << "\n";
+
+ if (!kinetic_reactant.parameters.empty())
+ {
+ out << "-parms";
+ for (auto const& parameter : kinetic_reactant.parameters)
+ {
+ out << " " << parameter;
+ }
+ out << "\n";
+ }
+ }
+
+ return out;
+}
+} // namespace ChemistryLib
diff --git a/ChemistryLib/PhreeqcIOData/KineticReactant.h b/ChemistryLib/PhreeqcIOData/KineticReactant.h
new file mode 100644
index 0000000000000000000000000000000000000000..0c51aa50a50bde5634c06ec1f5b943177976f3c9
--- /dev/null
+++ b/ChemistryLib/PhreeqcIOData/KineticReactant.h
@@ -0,0 +1,40 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#pragma once
+
+#include <boost/optional/optional.hpp>
+#include <iosfwd>
+#include <string>
+#include <vector>
+
+namespace ChemistryLib
+{
+struct KineticReactant
+{
+ KineticReactant(std::string name_,
+ double amount_,
+ boost::optional<std::vector<double>>
+ parameters_)
+ : name(std::move(name_)),
+ amount(amount_),
+ parameters(parameters_ ? std::move(*parameters_)
+ : std::vector<double>{})
+ {
+ }
+
+ friend std::ofstream& operator<<(
+ std::ofstream& out,
+ std::vector<KineticReactant> const& kinetic_reactants);
+
+ std::string const name;
+ double amount;
+ std::vector<double> const parameters;
+};
+} // namespace ChemistryLib
diff --git a/ChemistryLib/PhreeqcIOData/ReactionRate.cpp b/ChemistryLib/PhreeqcIOData/ReactionRate.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..4de068ca057dbfe41170e3c5fd4d2edbe4e00375
--- /dev/null
+++ b/ChemistryLib/PhreeqcIOData/ReactionRate.cpp
@@ -0,0 +1,35 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#include <fstream>
+
+#include "ReactionRate.h"
+
+namespace ChemistryLib
+{
+std::ofstream& operator<<(std::ofstream& out,
+ std::vector<ReactionRate> const& reaction_rates)
+{
+ for (auto const& reaction_rate : reaction_rates)
+ {
+ out << reaction_rate.kinetic_reactant << "\n";
+ out << "-start" << "\n";
+ int line_number = 1;
+ for (auto const& expression_statement :
+ reaction_rate.expression_statements)
+ {
+ out << line_number << " " << expression_statement << "\n";
+ ++line_number;
+ }
+ out << "-end" << "\n";
+ }
+
+ return out;
+}
+} // namespace ChemistryLib
diff --git a/ChemistryLib/PhreeqcIOData/ReactionRate.h b/ChemistryLib/PhreeqcIOData/ReactionRate.h
new file mode 100644
index 0000000000000000000000000000000000000000..e894488c8b4c4a4a750f4709dd1b4688a440fa29
--- /dev/null
+++ b/ChemistryLib/PhreeqcIOData/ReactionRate.h
@@ -0,0 +1,34 @@
+/**
+ * \copyright
+ * Copyright (c) 2012-2019, OpenGeoSys Community (http://www.opengeosys.org)
+ * Distributed under a Modified BSD License.
+ * See accompanying file LICENSE.txt or
+ * http://www.opengeosys.org/project/license
+ *
+ */
+
+#pragma once
+
+#include <iosfwd>
+#include <string>
+#include <vector>
+
+namespace ChemistryLib
+{
+struct ReactionRate
+{
+ ReactionRate(std::string kinetic_reactant_,
+ std::vector<std::string>
+ expression_statements_)
+ : kinetic_reactant(std::move(kinetic_reactant_)),
+ expression_statements(std::move(expression_statements_))
+ {
+ }
+
+ friend std::ofstream& operator<<(
+ std::ofstream& out, std::vector<ReactionRate> const& reaction_rate);
+
+ std::string const kinetic_reactant;
+ std::vector<std::string> const expression_statements;
+};
+} // namespace ChemistryLib
diff --git a/Documentation/ProjectFile/prj/chemical_system/a_chemical_solver.md b/Documentation/ProjectFile/prj/chemical_system/a_chemical_solver.md
new file mode 100644
index 0000000000000000000000000000000000000000..c927c72534b014fe8c3b884977b1dfab76b2676c
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/a_chemical_solver.md
@@ -0,0 +1 @@
+specify a solver for geochemical calculation. At the moment, only Phreeqc is supported. Note that, the Phreeqc version used is 3.5.0.
diff --git a/Documentation/ProjectFile/prj/chemical_system/equilibrium_phases/equilibrium_phase/i_equilibrium_phase.md b/Documentation/ProjectFile/prj/chemical_system/equilibrium_phases/equilibrium_phase/i_equilibrium_phase.md
new file mode 100644
index 0000000000000000000000000000000000000000..1691af32ac7a8baf4bca132ae49fb234b638482f
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/equilibrium_phases/equilibrium_phase/i_equilibrium_phase.md
@@ -0,0 +1 @@
+specify a phase which can be a sort of mineral or gas. The chemical equilibrium between the phase and aqueous species has to be achieved in the geochemical calculation.
diff --git a/Documentation/ProjectFile/prj/chemical_system/equilibrium_phases/equilibrium_phase/t_initial_amount.md b/Documentation/ProjectFile/prj/chemical_system/equilibrium_phases/equilibrium_phase/t_initial_amount.md
new file mode 100644
index 0000000000000000000000000000000000000000..b35ba483adeb11a2cfc6e1444636903f849cde30
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/equilibrium_phases/equilibrium_phase/t_initial_amount.md
@@ -0,0 +1 @@
+set initial amount of the phase.
diff --git a/Documentation/ProjectFile/prj/chemical_system/equilibrium_phases/equilibrium_phase/t_name.md b/Documentation/ProjectFile/prj/chemical_system/equilibrium_phases/equilibrium_phase/t_name.md
new file mode 100644
index 0000000000000000000000000000000000000000..a44601e6d44a878779c86da82265af40d2ab0154
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/equilibrium_phases/equilibrium_phase/t_name.md
@@ -0,0 +1 @@
+specify name of a phase.
diff --git a/Documentation/ProjectFile/prj/chemical_system/equilibrium_phases/equilibrium_phase/t_saturation_index.md b/Documentation/ProjectFile/prj/chemical_system/equilibrium_phases/equilibrium_phase/t_saturation_index.md
new file mode 100644
index 0000000000000000000000000000000000000000..34ac76b9d11db6533426464247dd60373ab49067
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/equilibrium_phases/equilibrium_phase/t_saturation_index.md
@@ -0,0 +1 @@
+specify target saturation index for the phase. The specified saturation index will be attained in the geochemical calculation.
diff --git a/Documentation/ProjectFile/prj/chemical_system/equilibrium_phases/i_equilibrium_phases.md b/Documentation/ProjectFile/prj/chemical_system/equilibrium_phases/i_equilibrium_phases.md
new file mode 100644
index 0000000000000000000000000000000000000000..c4d27ab7b710aabe1ab8dbe41f20874e68b55505
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/equilibrium_phases/i_equilibrium_phases.md
@@ -0,0 +1 @@
+specify a set of equilibrium phases.
diff --git a/Documentation/ProjectFile/prj/chemical_system/i_chemical_system.md b/Documentation/ProjectFile/prj/chemical_system/i_chemical_system.md
new file mode 100644
index 0000000000000000000000000000000000000000..8f7fcf34f823ca8d8d1e7e931e5d349e21c5dc0a
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/i_chemical_system.md
@@ -0,0 +1 @@
+configure setting of a geochemical system.
diff --git a/Documentation/ProjectFile/prj/chemical_system/kinetic_reactants/i_kinetic_reactants.md b/Documentation/ProjectFile/prj/chemical_system/kinetic_reactants/i_kinetic_reactants.md
new file mode 100644
index 0000000000000000000000000000000000000000..32870475f3de89320ead8f9128ba6eaa5bd18aa0
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/kinetic_reactants/i_kinetic_reactants.md
@@ -0,0 +1 @@
+specify a set of kinetic reactants.
diff --git a/Documentation/ProjectFile/prj/chemical_system/kinetic_reactants/kinetic_reactant/i_kinetic_reactant.md b/Documentation/ProjectFile/prj/chemical_system/kinetic_reactants/kinetic_reactant/i_kinetic_reactant.md
new file mode 100644
index 0000000000000000000000000000000000000000..25e14db8687b477a2b100f081ff2b5442a9df976
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/kinetic_reactants/kinetic_reactant/i_kinetic_reactant.md
@@ -0,0 +1 @@
+specify a reactant whose chemical reaction is kinetic.
diff --git a/Documentation/ProjectFile/prj/chemical_system/kinetic_reactants/kinetic_reactant/t_initial_amount.md b/Documentation/ProjectFile/prj/chemical_system/kinetic_reactants/kinetic_reactant/t_initial_amount.md
new file mode 100644
index 0000000000000000000000000000000000000000..ba7ccbbae2f86dd585f11c9f7d02c0fd7ae39165
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/kinetic_reactants/kinetic_reactant/t_initial_amount.md
@@ -0,0 +1 @@
+set initial amount of a kinetic reactant.
diff --git a/Documentation/ProjectFile/prj/chemical_system/kinetic_reactants/kinetic_reactant/t_name.md b/Documentation/ProjectFile/prj/chemical_system/kinetic_reactants/kinetic_reactant/t_name.md
new file mode 100644
index 0000000000000000000000000000000000000000..c941b360d371209310cac4a153a29cc9b0ee9932
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/kinetic_reactants/kinetic_reactant/t_name.md
@@ -0,0 +1 @@
+name of a kinetic reactant.
diff --git a/Documentation/ProjectFile/prj/chemical_system/kinetic_reactants/kinetic_reactant/t_parameters.md b/Documentation/ProjectFile/prj/chemical_system/kinetic_reactants/kinetic_reactant/t_parameters.md
new file mode 100644
index 0000000000000000000000000000000000000000..4364d3876c7a14b673184b87a8a502ff8c6851d5
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/kinetic_reactants/kinetic_reactant/t_parameters.md
@@ -0,0 +1 @@
+set a list of parameters which can be used in the rate expression. The rate expression of this kinetic reaction has to be defined in RATES.
diff --git a/Documentation/ProjectFile/prj/chemical_system/rates/i_rates.md b/Documentation/ProjectFile/prj/chemical_system/rates/i_rates.md
new file mode 100644
index 0000000000000000000000000000000000000000..6535fed4149bec5992d4adefc7c34cf35e20778b
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/rates/i_rates.md
@@ -0,0 +1 @@
+define rate expressions of kinetic reactions.
diff --git a/Documentation/ProjectFile/prj/chemical_system/rates/rate/expression/i_expression.md b/Documentation/ProjectFile/prj/chemical_system/rates/rate/expression/i_expression.md
new file mode 100644
index 0000000000000000000000000000000000000000..e1eec150b21d7fda477eec155973d4649015b97b
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/rates/rate/expression/i_expression.md
@@ -0,0 +1 @@
+define a rate expression which consists of a number of BASIC language statments.
diff --git a/Documentation/ProjectFile/prj/chemical_system/rates/rate/expression/t_statement.md b/Documentation/ProjectFile/prj/chemical_system/rates/rate/expression/t_statement.md
new file mode 100644
index 0000000000000000000000000000000000000000..7cd6c28c7bb6190ce945e71febf86fe379aea7f9
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/rates/rate/expression/t_statement.md
@@ -0,0 +1 @@
+BASIC language statement of a rate expression.
diff --git a/Documentation/ProjectFile/prj/chemical_system/rates/rate/i_rate.md b/Documentation/ProjectFile/prj/chemical_system/rates/rate/i_rate.md
new file mode 100644
index 0000000000000000000000000000000000000000..a2c027f505a2f5cd7bf8525cbbaaed11917719b1
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/rates/rate/i_rate.md
@@ -0,0 +1 @@
+define rate expression of a particular kinetic reaction.
diff --git a/Documentation/ProjectFile/prj/chemical_system/rates/rate/t_kinetic_reactant.md b/Documentation/ProjectFile/prj/chemical_system/rates/rate/t_kinetic_reactant.md
new file mode 100644
index 0000000000000000000000000000000000000000..c4fcadfb2b06d3166876444890025c3ff02cc250
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/rates/rate/t_kinetic_reactant.md
@@ -0,0 +1 @@
+specify the associated kinetic reactant.
diff --git a/Documentation/ProjectFile/prj/chemical_system/solution/components/i_components.md b/Documentation/ProjectFile/prj/chemical_system/solution/components/i_components.md
new file mode 100644
index 0000000000000000000000000000000000000000..0064008382be384c73f27e9adcfb2ec2056f7583
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/solution/components/i_components.md
@@ -0,0 +1 @@
+define a list of elements in the initial solution.
diff --git a/Documentation/ProjectFile/prj/chemical_system/solution/components/t_component.md b/Documentation/ProjectFile/prj/chemical_system/solution/components/t_component.md
new file mode 100644
index 0000000000000000000000000000000000000000..b766de83340119e4e3222199e6b299aadf23cf7a
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/solution/components/t_component.md
@@ -0,0 +1 @@
+define a particular elment in the solution.
diff --git a/Documentation/ProjectFile/prj/chemical_system/solution/i_solution.md b/Documentation/ProjectFile/prj/chemical_system/solution/i_solution.md
new file mode 100644
index 0000000000000000000000000000000000000000..3d3a440c7f639438fabbe4e6e8c119d38aaa9dd7
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/solution/i_solution.md
@@ -0,0 +1 @@
+define temperature, pressure, and chemical composition of an initial solution.
diff --git a/Documentation/ProjectFile/prj/chemical_system/solution/t_means_of_adjusting_charge.md b/Documentation/ProjectFile/prj/chemical_system/solution/t_means_of_adjusting_charge.md
new file mode 100644
index 0000000000000000000000000000000000000000..db2ca966b706f7ca1f21d713c7b5aa1a5d45bbef
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/solution/t_means_of_adjusting_charge.md
@@ -0,0 +1 @@
+an optional tag to define by what means to achieve charge balance. Now, we support this functionality with the way of adjusting pH value or pe value. Simply fill in the tag with the string "pH" or "pe".
diff --git a/Documentation/ProjectFile/prj/chemical_system/solution/t_pe.md b/Documentation/ProjectFile/prj/chemical_system/solution/t_pe.md
new file mode 100644
index 0000000000000000000000000000000000000000..46b0b4d1206a68a96e8985d7228c255fd9eeb091
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/solution/t_pe.md
@@ -0,0 +1 @@
+define pe value, negative logarithm of the activity of the electron.
diff --git a/Documentation/ProjectFile/prj/chemical_system/solution/t_pressure.md b/Documentation/ProjectFile/prj/chemical_system/solution/t_pressure.md
new file mode 100644
index 0000000000000000000000000000000000000000..8b28f8a374906b7dd50216b6a6028a2a3c7740b9
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/solution/t_pressure.md
@@ -0,0 +1 @@
+define hydrostatic pressure in unit of bar.
diff --git a/Documentation/ProjectFile/prj/chemical_system/solution/t_temperature.md b/Documentation/ProjectFile/prj/chemical_system/solution/t_temperature.md
new file mode 100644
index 0000000000000000000000000000000000000000..a2907f333f38593ad8ec39b390a4be1fbde04330
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/solution/t_temperature.md
@@ -0,0 +1 @@
+define temperature in unit of celsius degree.
diff --git a/Documentation/ProjectFile/prj/chemical_system/t_database.md b/Documentation/ProjectFile/prj/chemical_system/t_database.md
new file mode 100644
index 0000000000000000000000000000000000000000..77c95f9eff580e2bc8b0f01408e387771f606c16
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/t_database.md
@@ -0,0 +1 @@
+specify a thermodynamic database file.
diff --git a/ProcessLib/CMakeLists.txt b/ProcessLib/CMakeLists.txt
index eaae9cbab5f7ad8657a8ff2cbc638f2a2a2c712e..fac38bcd24df1a04d0096b8d6232ca0e4d179e1b 100644
--- a/ProcessLib/CMakeLists.txt
+++ b/ProcessLib/CMakeLists.txt
@@ -32,6 +32,7 @@ target_link_libraries(ProcessLib
MeshLib
NumLib
logog
+ ChemistryLib
PRIVATE
ParameterLib
)
diff --git a/ProcessLib/ComponentTransport/ComponentTransportProcess.cpp b/ProcessLib/ComponentTransport/ComponentTransportProcess.cpp
index cbc71e52f2ccc4b2695673ff72db707889f057d8..fe54ae8b9c3508ec7d76f5c2c5d217937aac87f9 100644
--- a/ProcessLib/ComponentTransport/ComponentTransportProcess.cpp
+++ b/ProcessLib/ComponentTransport/ComponentTransportProcess.cpp
@@ -30,13 +30,16 @@ ComponentTransportProcess::ComponentTransportProcess(
SecondaryVariableCollection&& secondary_variables,
NumLib::NamedFunctionCaller&& named_function_caller,
bool const use_monolithic_scheme,
- std::unique_ptr<ProcessLib::SurfaceFluxData>&& surfaceflux)
+ std::unique_ptr<ProcessLib::SurfaceFluxData>&& surfaceflux,
+ std::vector<std::pair<int, std::string>>&& process_id_to_component_name_map)
: Process(mesh, std::move(jacobian_assembler), parameters,
integration_order, std::move(process_variables),
std::move(secondary_variables), std::move(named_function_caller),
use_monolithic_scheme),
_process_data(std::move(process_data)),
- _surfaceflux(std::move(surfaceflux))
+ _surfaceflux(std::move(surfaceflux)),
+ _process_id_to_component_name_map(
+ std::move(process_id_to_component_name_map))
{
}
diff --git a/ProcessLib/ComponentTransport/ComponentTransportProcess.h b/ProcessLib/ComponentTransport/ComponentTransportProcess.h
index 054d88b3e2ec82cf2ef72c369f609bcce4bd72c4..1166ff5334b84f2379738895c3377802f556e506 100644
--- a/ProcessLib/ComponentTransport/ComponentTransportProcess.h
+++ b/ProcessLib/ComponentTransport/ComponentTransportProcess.h
@@ -101,7 +101,9 @@ public:
SecondaryVariableCollection&& secondary_variables,
NumLib::NamedFunctionCaller&& named_function_caller,
bool const use_monolithic_scheme,
- std::unique_ptr<ProcessLib::SurfaceFluxData>&& surfaceflux);
+ std::unique_ptr<ProcessLib::SurfaceFluxData>&& surfaceflux,
+ std::vector<std::pair<int, std::string>>&&
+ process_id_to_component_name_map);
//! \name ODESystem interface
//! @{
@@ -113,6 +115,12 @@ public:
MathLib::Point3d const& p, double const t,
GlobalVector const& x) const override;
+ std::vector<std::pair<int, std::string>> const&
+ getProcessIDToComponentNameMap() const
+ {
+ return _process_id_to_component_name_map;
+ }
+
void setCoupledTermForTheStaggeredSchemeToLocalAssemblers() override;
void preTimestepConcreteProcess(GlobalVector const& x, const double /*t*/,
@@ -150,6 +158,9 @@ private:
std::vector<std::unique_ptr<GlobalVector>> _xs_previous_timestep;
std::unique_ptr<ProcessLib::SurfaceFluxData> _surfaceflux;
+
+ std::vector<std::pair<int, std::string>> const
+ _process_id_to_component_name_map;
};
} // namespace ComponentTransport
diff --git a/ProcessLib/ComponentTransport/CreateComponentTransportProcess.cpp b/ProcessLib/ComponentTransport/CreateComponentTransportProcess.cpp
index aba644015886ca73ea48984d348f597c01e0579c..576a0cc5642f2717bc5413d770d05b6b18ecacdf 100644
--- a/ProcessLib/ComponentTransport/CreateComponentTransportProcess.cpp
+++ b/ProcessLib/ComponentTransport/CreateComponentTransportProcess.cpp
@@ -80,6 +80,7 @@ std::unique_ptr<Process> createComponentTransportProcess(
it->get().getNumberOfComponents());
}
+ std::vector<std::pair<int, std::string>> process_id_to_component_name_map;
// Allocate the collected process variables into a two-dimensional vector,
// depending on what scheme is adopted
if (use_monolithic_scheme) // monolithic scheme.
@@ -96,6 +97,16 @@ std::unique_ptr<Process> createComponentTransportProcess(
per_process_variable.emplace_back(pv);
process_variables.push_back(std::move(per_process_variable));
}
+
+ auto variable_id = 0;
+ for (unsigned process_id = 1; process_id < process_variables.size();
+ process_id++)
+ {
+ auto const& transport_process_variable =
+ process_variables[process_id][variable_id].get().getName();
+ process_id_to_component_name_map.emplace_back(
+ process_id, transport_process_variable);
+ }
}
MaterialLib::PorousMedium::PorousMediaProperties porous_media_properties{
@@ -188,7 +199,8 @@ std::unique_ptr<Process> createComponentTransportProcess(
mesh, std::move(jacobian_assembler), parameters, integration_order,
std::move(process_variables), std::move(process_data),
std::move(secondary_variables), std::move(named_function_caller),
- use_monolithic_scheme, std::move(surfaceflux));
+ use_monolithic_scheme, std::move(surfaceflux),
+ std::move(process_id_to_component_name_map));
}
} // namespace ComponentTransport
diff --git a/ProcessLib/ComponentTransport/Tests.cmake b/ProcessLib/ComponentTransport/Tests.cmake
index 9ec4bda1248d166e8baa6dd2f7cdedd4a5e7e901..ff92aed5443b46242b5595872c7cc8c09fa18ce7 100644
--- a/ProcessLib/ComponentTransport/Tests.cmake
+++ b/ProcessLib/ComponentTransport/Tests.cmake
@@ -897,3 +897,72 @@ AddTest(
theis_pcs_0_ts_73_t_100000.000000.vtu
theis_pcs_0_ts_73_t_100000.000000.vtu darcy_velocity darcy_velocity 1e-10 1e-6
)
+
+AddTest(
+ NAME 1D_ReactiveMassTransport_EquilibriumPhaseBlockTest
+ PATH Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase
+ EXECUTABLE ogs
+ EXECUTABLE_ARGS calcite.prj
+ WRAPPER time
+ TESTER vtkdiff
+ REQUIREMENTS NOT OGS_USE_MPI
+ DIFF_DATA
+ calcite_pcs_5_ts_42_t_4200.000000_expected.vtu calcite_pcs_5_ts_42_t_4200.000000.vtu pressure pressure 1e-6 1e-10
+ calcite_pcs_5_ts_84_t_8400.000000_expected.vtu calcite_pcs_5_ts_84_t_8400.000000.vtu pressure pressure 1e-6 1e-10
+ calcite_pcs_5_ts_126_t_12600.000000_expected.vtu calcite_pcs_5_ts_126_t_12600.000000.vtu pressure pressure 1e-6 1e-10
+ calcite_pcs_5_ts_168_t_16800.000000_expected.vtu calcite_pcs_5_ts_168_t_16800.000000.vtu pressure pressure 1e-6 1e-10
+ calcite_pcs_5_ts_210_t_21000.000000_expected.vtu calcite_pcs_5_ts_210_t_21000.000000.vtu pressure pressure 1e-6 1e-10
+ calcite_pcs_5_ts_42_t_4200.000000_expected.vtu calcite_pcs_5_ts_42_t_4200.000000.vtu Ca Ca 1e-10 1e-16
+ calcite_pcs_5_ts_84_t_8400.000000_expected.vtu calcite_pcs_5_ts_84_t_8400.000000.vtu Ca Ca 1e-10 1e-16
+ calcite_pcs_5_ts_126_t_12600.000000_expected.vtu calcite_pcs_5_ts_126_t_12600.000000.vtu Ca Ca 1e-10 1e-16
+ calcite_pcs_5_ts_168_t_16800.000000_expected.vtu calcite_pcs_5_ts_168_t_16800.000000.vtu Ca Ca 1e-10 1e-16
+ calcite_pcs_5_ts_210_t_21000.000000_expected.vtu calcite_pcs_5_ts_210_t_21000.000000.vtu Ca Ca 1e-10 1e-16
+ calcite_pcs_5_ts_42_t_4200.000000_expected.vtu calcite_pcs_5_ts_42_t_4200.000000.vtu Cl Cl 1e-10 1e-16
+ calcite_pcs_5_ts_84_t_8400.000000_expected.vtu calcite_pcs_5_ts_84_t_8400.000000.vtu Cl Cl 1e-10 1e-16
+ calcite_pcs_5_ts_126_t_12600.000000_expected.vtu calcite_pcs_5_ts_126_t_12600.000000.vtu Cl Cl 1e-10 1e-16
+ calcite_pcs_5_ts_168_t_16800.000000_expected.vtu calcite_pcs_5_ts_168_t_16800.000000.vtu Cl Cl 1e-10 1e-16
+ calcite_pcs_5_ts_210_t_21000.000000_expected.vtu calcite_pcs_5_ts_210_t_21000.000000.vtu Cl Cl 1e-10 1e-16
+ calcite_pcs_5_ts_42_t_4200.000000_expected.vtu calcite_pcs_5_ts_42_t_4200.000000.vtu H H 1e-10 1e-16
+ calcite_pcs_5_ts_84_t_8400.000000_expected.vtu calcite_pcs_5_ts_84_t_8400.000000.vtu H H 1e-10 1e-16
+ calcite_pcs_5_ts_126_t_12600.000000_expected.vtu calcite_pcs_5_ts_126_t_12600.000000.vtu H H 1e-10 1e-16
+ calcite_pcs_5_ts_168_t_16800.000000_expected.vtu calcite_pcs_5_ts_168_t_16800.000000.vtu H H 1e-10 1e-16
+ calcite_pcs_5_ts_210_t_21000.000000_expected.vtu calcite_pcs_5_ts_210_t_21000.000000.vtu H H 1e-10 1e-16
+ calcite_pcs_5_ts_42_t_4200.000000_expected.vtu calcite_pcs_5_ts_42_t_4200.000000.vtu Mg Mg 1e-10 1e-16
+ calcite_pcs_5_ts_84_t_8400.000000_expected.vtu calcite_pcs_5_ts_84_t_8400.000000.vtu Mg Mg 1e-10 1e-16
+ calcite_pcs_5_ts_126_t_12600.000000_expected.vtu calcite_pcs_5_ts_126_t_12600.000000.vtu Mg Mg 1e-10 1e-16
+ calcite_pcs_5_ts_168_t_16800.000000_expected.vtu calcite_pcs_5_ts_168_t_16800.000000.vtu Mg Mg 1e-10 1e-16
+ calcite_pcs_5_ts_210_t_21000.000000_expected.vtu calcite_pcs_5_ts_210_t_21000.000000.vtu Mg Mg 1e-10 1e-16
+ RUNTIME 25
+)
+
+AddTest(
+ NAME 1D_ReactiveMassTransport_KineticReactantBlockTest
+ PATH Parabolic/ComponentTransport/ReactiveTransport/KineticReactant
+ EXECUTABLE ogs
+ EXECUTABLE_ARGS 1d_isofrac.prj
+ WRAPPER time
+ TESTER vtkdiff
+ REQUIREMENTS NOT OGS_USE_MPI
+ DIFF_DATA
+ 1d_isofrac_pcs_3_ts_42_t_4200.000000_expected.vtu 1d_isofrac_pcs_3_ts_42_t_4200.000000.vtu pressure pressure 1e-6 1e-10
+ 1d_isofrac_pcs_3_ts_84_t_8400.000000_expected.vtu 1d_isofrac_pcs_3_ts_84_t_8400.000000.vtu pressure pressure 1e-6 1e-10
+ 1d_isofrac_pcs_3_ts_126_t_12600.000000_expected.vtu 1d_isofrac_pcs_3_ts_126_t_12600.000000.vtu pressure pressure 1e-6 1e-10
+ 1d_isofrac_pcs_3_ts_168_t_16800.000000_expected.vtu 1d_isofrac_pcs_3_ts_168_t_16800.000000.vtu pressure pressure 1e-6 1e-10
+ 1d_isofrac_pcs_3_ts_210_t_21000.000000_expected.vtu 1d_isofrac_pcs_3_ts_210_t_21000.000000.vtu pressure pressure 1e-6 1e-10
+ 1d_isofrac_pcs_3_ts_42_t_4200.000000_expected.vtu 1d_isofrac_pcs_3_ts_42_t_4200.000000.vtu Synthetica Synthetica 1e-10 1e-16
+ 1d_isofrac_pcs_3_ts_84_t_8400.000000_expected.vtu 1d_isofrac_pcs_3_ts_84_t_8400.000000.vtu Synthetica Synthetica 1e-10 1e-16
+ 1d_isofrac_pcs_3_ts_126_t_12600.000000_expected.vtu 1d_isofrac_pcs_3_ts_126_t_12600.000000.vtu Synthetica Synthetica 1e-10 1e-16
+ 1d_isofrac_pcs_3_ts_168_t_16800.000000_expected.vtu 1d_isofrac_pcs_3_ts_168_t_16800.000000.vtu Synthetica Synthetica 1e-10 1e-16
+ 1d_isofrac_pcs_3_ts_210_t_21000.000000_expected.vtu 1d_isofrac_pcs_3_ts_210_t_21000.000000.vtu Synthetica Synthetica 1e-10 1e-16
+ 1d_isofrac_pcs_3_ts_42_t_4200.000000_expected.vtu 1d_isofrac_pcs_3_ts_42_t_4200.000000.vtu Syntheticb Syntheticb 1e-10 1e-16
+ 1d_isofrac_pcs_3_ts_84_t_8400.000000_expected.vtu 1d_isofrac_pcs_3_ts_84_t_8400.000000.vtu Syntheticb Syntheticb 1e-10 1e-16
+ 1d_isofrac_pcs_3_ts_126_t_12600.000000_expected.vtu 1d_isofrac_pcs_3_ts_126_t_12600.000000.vtu Syntheticb Syntheticb 1e-10 1e-16
+ 1d_isofrac_pcs_3_ts_168_t_16800.000000_expected.vtu 1d_isofrac_pcs_3_ts_168_t_16800.000000.vtu Syntheticb Syntheticb 1e-10 1e-16
+ 1d_isofrac_pcs_3_ts_210_t_21000.000000_expected.vtu 1d_isofrac_pcs_3_ts_210_t_21000.000000.vtu Syntheticb Syntheticb 1e-10 1e-16
+ 1d_isofrac_pcs_3_ts_42_t_4200.000000_expected.vtu 1d_isofrac_pcs_3_ts_42_t_4200.000000.vtu H H 1e-10 1e-16
+ 1d_isofrac_pcs_3_ts_84_t_8400.000000_expected.vtu 1d_isofrac_pcs_3_ts_84_t_8400.000000.vtu H H 1e-10 1e-16
+ 1d_isofrac_pcs_3_ts_126_t_12600.000000_expected.vtu 1d_isofrac_pcs_3_ts_126_t_12600.000000.vtu H H 1e-10 1e-16
+ 1d_isofrac_pcs_3_ts_168_t_16800.000000_expected.vtu 1d_isofrac_pcs_3_ts_168_t_16800.000000.vtu H H 1e-10 1e-16
+ 1d_isofrac_pcs_3_ts_210_t_21000.000000_expected.vtu 1d_isofrac_pcs_3_ts_210_t_21000.000000.vtu H H 1e-10 1e-16
+ RUNTIME 85
+)
diff --git a/ProcessLib/CreateTimeLoop.cpp b/ProcessLib/CreateTimeLoop.cpp
index 9a0de21c25335c649a53a6a9f3bd8f242d6edb09..71bbe024db3f7efd8e962efeec52cf03a5821b12 100644
--- a/ProcessLib/CreateTimeLoop.cpp
+++ b/ProcessLib/CreateTimeLoop.cpp
@@ -25,7 +25,8 @@ std::unique_ptr<TimeLoop> createTimeLoop(
const std::map<std::string, std::unique_ptr<Process>>& processes,
const std::map<std::string, std::unique_ptr<NumLib::NonlinearSolverBase>>&
nonlinear_solvers,
- std::vector<std::unique_ptr<MeshLib::Mesh>> const& meshes)
+ std::vector<std::unique_ptr<MeshLib::Mesh>> const& meshes,
+ std::unique_ptr<ChemistryLib::PhreeqcIO>& phreeqc_io)
{
auto const& coupling_config
//! \ogs_file_param{prj__time_loop__global_process_coupling}
@@ -93,6 +94,7 @@ std::unique_ptr<TimeLoop> createTimeLoop(
return std::make_unique<TimeLoop>(
std::move(output), std::move(per_process_data), max_coupling_iterations,
- std::move(global_coupling_conv_criteria), start_time, end_time);
+ std::move(global_coupling_conv_criteria), std::move(phreeqc_io),
+ start_time, end_time);
}
} // namespace ProcessLib
diff --git a/ProcessLib/CreateTimeLoop.h b/ProcessLib/CreateTimeLoop.h
index 86f6d9d89316e045d4b6210da5114a0f5620c647..167e0e68ccbdff2b6f2759890989b7c46b5233cb 100644
--- a/ProcessLib/CreateTimeLoop.h
+++ b/ProcessLib/CreateTimeLoop.h
@@ -31,6 +31,11 @@ namespace NumLib
class NonlinearSolverBase;
}
+namespace ChemistryLib
+{
+class PhreeqcIO;
+}
+
namespace ProcessLib
{
class TimeLoop;
@@ -45,6 +50,7 @@ std::unique_ptr<TimeLoop> createTimeLoop(
std::map<std::string, std::unique_ptr<Process>> const& processes,
std::map<std::string, std::unique_ptr<NumLib::NonlinearSolverBase>> const&
nonlinear_solvers,
- std::vector<std::unique_ptr<MeshLib::Mesh>> const& meshes);
+ std::vector<std::unique_ptr<MeshLib::Mesh>> const& meshes,
+ std::unique_ptr<ChemistryLib::PhreeqcIO>& phreeqc_io);
} // namespace ProcessLib
diff --git a/ProcessLib/TimeLoop.cpp b/ProcessLib/TimeLoop.cpp
index 116280db9a04926fb299ebefe9a9c07a7de39e48..ba4850a7fc03c263b445da3183bc325e809f5140 100644
--- a/ProcessLib/TimeLoop.cpp
+++ b/ProcessLib/TimeLoop.cpp
@@ -13,9 +13,12 @@
#include "BaseLib/Error.h"
#include "BaseLib/RunTime.h"
+#include "ChemistryLib/CreatePhreeqcIO.h"
#include "MathLib/LinAlg/LinAlg.h"
#include "NumLib/ODESolver/ConvergenceCriterionPerComponent.h"
#include "NumLib/ODESolver/TimeDiscretizedODESystem.h"
+#include "ProcessLib/CreateProcessData.h"
+#include "ProcessLib/Output/CreateOutput.h"
#include "CoupledSolutionsForStaggeredScheme.h"
#include "ProcessData.h"
@@ -207,13 +210,15 @@ TimeLoop::TimeLoop(std::unique_ptr<Output>&& output,
const int global_coupling_max_iterations,
std::vector<std::unique_ptr<NumLib::ConvergenceCriterion>>&&
global_coupling_conv_crit,
+ std::unique_ptr<ChemistryLib::PhreeqcIO>&& chemical_system,
const double start_time, const double end_time)
: _output(std::move(output)),
_per_process_data(std::move(per_process_data)),
_start_time(start_time),
_end_time(end_time),
_global_coupling_max_iterations(global_coupling_max_iterations),
- _global_coupling_conv_crit(std::move(global_coupling_conv_crit))
+ _global_coupling_conv_crit(std::move(global_coupling_conv_crit)),
+ _chemical_system(std::move(chemical_system))
{
}
@@ -720,6 +725,16 @@ TimeLoop::solveCoupledEquationSystemsByStaggeredScheme(
timestep_id, t);
}
+ if (_chemical_system != nullptr)
+ {
+ // Sequential non-iterative approach applied here to perform water
+ // chemistry calculation followed by resolving component transport
+ // process.
+ // TODO: move into a global loop to consider both mass balance over
+ // space and localized chemical equilibrium between solutes.
+ _chemical_system->doWaterChemistryCalculation(_process_solutions, dt);
+ }
+
int process_id = 0;
for (auto& process_data : _per_process_data)
{
diff --git a/ProcessLib/TimeLoop.h b/ProcessLib/TimeLoop.h
index 1aca083d9d4d028e538e078e0faad20aea92b6d3..3597dad777aa5fce738434303a4df8432b5a8d51 100644
--- a/ProcessLib/TimeLoop.h
+++ b/ProcessLib/TimeLoop.h
@@ -27,6 +27,11 @@ namespace NumLib
class ConvergenceCriterion;
}
+namespace ChemistryLib
+{
+class PhreeqcIO;
+}
+
namespace ProcessLib
{
struct ProcessData;
@@ -40,6 +45,7 @@ public:
const int global_coupling_max_iterations,
std::vector<std::unique_ptr<NumLib::ConvergenceCriterion>>&&
global_coupling_conv_crit,
+ std::unique_ptr<ChemistryLib::PhreeqcIO>&& chemical_system,
const double start_time, const double end_time);
bool loop();
@@ -124,6 +130,7 @@ private:
std::vector<std::unique_ptr<NumLib::ConvergenceCriterion>>
_global_coupling_conv_crit;
+ std::unique_ptr<ChemistryLib::PhreeqcIO> _chemical_system;
/**
* Vector of solutions of the coupled processes.
* Each vector element stores the references of the solution vectors
diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/NAPSI_290502.dat b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/NAPSI_290502.dat
new file mode 100644
index 0000000000000000000000000000000000000000..0296837b4ff1532137acbac5790a8d57df403d23
--- /dev/null
+++ b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/NAPSI_290502.dat
@@ -0,0 +1,2855 @@
+# Obtained from http://www.phreeplot.org/ppihtml/NAPSI_290502(260802).DAT.html
+#
+# Nagra/PSI Chemical Thermodynamic Data Base Version 01/01 (Nagra/PSI TDB 01/01)
+# NAPSI_290502.DAT LAST MOD. 26-AUG-2002
+# #####################################################################################################
+#
+# This file contains the Nagra/PSI TDB 01/01 formatted for PHREEQC. It was developed by
+#
+# W. Hummel, U. Berner, E. Curti, and T. Thoenen from the
+# Waste Management Laboratory
+# Paul Scherrer Institut
+# CH-5232 Villigen PSI
+# Switzerland
+#
+# and by F.J. Pearson from
+# Ground-Water Geochemistry
+# 411 East Front St.
+# New Bern, NC, 28560
+# U.S.A.
+#
+# The Nagra/PSI Chemical Thermodynamic Data Base has been updated from version 05/92 to 01/01in order
+# to support the ongoing safety assessment of a planned Swiss repository for high-level radioactive
+# waste. This update is thoroughly documented in Hummel et al. (2002).
+# Data base version 05/92 distinguished between "core data" (Pearson & Berner 1991) and "supplemental
+# data" (Pearson, Berner & Hummel 1992). Core data are for elements commonly found as major solutes in
+# natural waters. These data are well established and have not been changed to any significant degree.
+# Supplemental data comprise actinides and fission products, as well as Mn, Fe, Si and Al. The update
+# from version 05/92 to 01/01 involved major revisions for most of the supplemental data. Altogether,
+# more than 70% of the data base contents have been updated.
+# Thermodynamic data for Th, Sn, Eu, Pd, Al, and solubility and metal complexation of sulfides and
+# silicates were extensively reviewed.
+# Data for Zr, Ni and Se were examined less rigorously, since these elements are currently being
+# reviewed in phase II of the NEA TDB (Nuclear Energy Agency Thermochemical Data Base) project.
+# Data for U, Np, Pu, Am and Tc recommended by the NEA TDB project were included in the update.
+# In several cases NEA recommendations were not accepted, detailed discussions can be found in Hummel
+# et al. (2002).
+#
+# WARNING: TEMPERATURE EXTRAPOLATIONS
+#
+# The Nagra/PSI Chemical Thermodynamic Data Base 01/01 provides thermodynamic data for use at 25 C.
+# PHREEQC allows the calculation of equilibria at temperatures other than 25 C. The temperature de-
+# pendence of an equilibrium constant is taken care of by either an analytical expression of the form
+# logK(T) = A + B T + C/T + D logT + E/T^2
+# or by the integrated van't Hoff equation
+# logK(T) = logK(T0) - (1/T - 1/T0) (deltaH[reaction]/(R ln10))
+# if only the reaction enthalpy is known.
+# Both types of data are available for some but not all of the species and phases contained in the
+# data base.
+# If a temperature differing from 25 C is used in a PHREEQC calculation, but reaction enthalpies or
+# analytical expressions are known only for some of the species, PHREEQC will use the data valid at
+# 25 C for all the other species. This may lead to inconsistencies, and it is therefore essential that
+# users examine outputs carefully to determine whether species with insufficient data for temperature
+# extrapolations have had a significant effect on the calculation results.
+# Users are advised to restrict their calculations at temperatures other than 25 C to subsets of the
+# data base that contain all necessary data.
+# In the light of these caveats, all lines containing data for temperature extrapolations (delta_h for
+# the integrated van't Hoff equation and -a_ for the analytical expression) have been commented out.
+# In order to use these data, the #-signs at the beginning of the corresponding lines have to be
+# deleted.
+#
+# WARNING: LIMITATIONS OF THIS DATA BASE
+#
+# Some of the stability constants in the Nagra/PSI TDB 01/01 are given as limiting values only or as
+# approximate values:
+# Ni+2 + 2 CO3-2 = Ni(CO3)2-2 logK < 6
+# Ni+2 + HCO3- = NiHCO3+ logK approximately 1
+# Pd+2 + 2 Cl- + 2 H2O - 2 H+ = PdCl2(OH)2-2 logK < -7.0
+# TcO(OH)2 + 2 H+ - 2 H2O = TcO+2 logK < 4
+# NpO2+2 + 3 H2O - 3 H+ = NpO2(OH)3- logK <= -19
+# NpO2+2 + 4 H2O - 4 H+ = NpO2(OH)4-2 logK <= -33
+# PuO2+ + H2O - H+ = PuO2OH logK <= -9.73
+# Since PHREEQC (and other speciation codes) cannot handle inequalities, the logK values of these
+# equilibria are given as exact. This has to be kept in mind for the interpretation of calculation
+# results.
+# In the course of the review process for the Nagra/PSI TDB 01/01 we identified important cases of
+# insufficient chemical knowledge leading to gaps in the data base. These are discussed in Hummel et
+# al. (2002). In the case of ternary hydroxide-carbonate complexes of tetravalent actinides, reliable
+# experimental data are only available for ThCO3(OH)3-, while data for the corresponding complexes of
+# U+4, Np+4, and Pu+4 are missing. Hummel and Berner (2001) and Hummel and Berner (submitted) have
+# estimated the missing complexation constants. However, these estimates are not part of the
+# official Nagra/PSI TDB 01/01 and are therefore not part of this PHREEQC data file. Hummel and Berner
+# (2001) and Hummel and Berner (submitted) also estimated several missing complexation constants for
+# hydroxide, carbonate, sulfate, fluoride, chloride, and silicate complexes of Np+3 and Pu+3. These
+# constants are also not part of this PHREEQC data file.
+#
+# NOTE: TIN
+#
+# Sn+2 and Sn+4 are not redox coupled in the Nagra/PSI TDB 01/01, i.e., there is no redox reaction
+# relating Sn+2 with Sn+4. Therefore, two elements for tin appear in this data base, Sn for divalent
+# tin (as, e.g., in SnOH+) and Tn for tetravalent tin (as, e.g., in Tn(OH)5-).
+#
+#
+# NOTE: ACTIVITY COEFFICIENTS OF UNCHARGED SPECIES
+#
+# With the Nagra/PSI TDB 01/01 activity coefficients of uncharged species are calculated by PHREEQC
+# according to the Setchenow equation:
+# ln(gamma) = b*I,
+# where I is the ionic strength, and b = 0.1 (default value, because the Nagra/PSI TDB 01/01 does not
+# provide any values of b for uncharged species). In order to use an activity coefficient of one for
+# uncharged species,the #-signs at the beginning of the lines with "-gamma 0.00 0.00" have to
+# be deleted.
+#
+# REFERENCES:
+#
+# Hummel W., Berner U. (2001): Application of the Nagra/PSI Thermochemical Data Base 01/01: Solubility
+# and sorption of Th, U, Np and Pu. PSI Internal Report TM-44-01-04, Paul Scherrer Institut,
+# Villigen, Switzerland.
+# Hummel W., Berner U. (submitted): Solubility of actinides in a planned underground repository:
+# Application of chemical thermodynamics for estimation of limiting values. Submitted to Applied
+# Geochemistry.
+# Hummel W., Berner U., Curti E., Pearson F.J. & Thoenen T. (2002): Nagra/PSI Chemical Thermodynamic
+# Data Base 01/01. Universal Publishers/uPUBLISH.com USA, available from:
+# http://www.upublish.com/books/hummel.htm. Also issued as Nagra Technical Report NTB 02-16,
+# Nagra, Wettingen, Switzerland.
+# Pearson F.J. & Berner U. (1991): Nagra Thermochemical Data Base I. Core Data. Nagra Technical Report
+# NTB 91-17, Nagra, Wettingen, Switzerland.
+# Pearson F.J., Berner U. & Hummel W. (1992): Nagra Thermochemical Data Base II. Supplemental Data
+# 05/92. Nagra Technical Report NTB 91-18, Nagra, Wettingen, Switzerland.
+
+
+SOLUTION_MASTER_SPECIES
+
+
+# ATOMIC WEIGHTS
+# Naturally occuring elements: IUPAC 1993 Table 1 rounded to 0.001
+# Radioelements: Mass number of longest-lived isotope
+#
+#
+#
+# elemen species alk gfw_formula element_gfw atomic
+# number
+#
+H H+ -1.0 H 1.008 # 1
+H(0) H2 0.0 H #
+H(1) H+ -1.0 H #
+E e- 0.0 0.0 0.0 #
+O H2O 0.0 O 15.999 # 8
+O(0) O2 0.0 O #
+O(-2) H2O 0.0 O #
+Al Al+3 0.0 Al 26.982 # 13
+Am Am+3 0.0 Am 243 # 95
+As HAsO4-2 0.0 As 74.922 # 33
+As(3) As(OH)3 0.0 As #
+As(5) HAsO4-2 1.0 As #
+B B(OH)3 0.0 B 10.812 # 5
+Ba Ba+2 0.0 Ba 137.328 # 56
+Br Br- 0.0 Br 79.904 # 35
+C HCO3- 1.0 C 12.011 # 6
+C(+4) HCO3- 1.0 HCO3- #
+C(-4) CH4 0.0 CH4 #
+Alkalinity HCO3- 1.0 HCO3- 61.016 #
+Ca Ca+2 0.0 Ca 40.078 # 20
+Cl Cl- 0.0 Cl 35.453 # 17
+Cs Cs+ 0.0 Cs 132.905 # 55
+Eu Eu+3 0.0 Eu 151.966 # 63
+Eu(2) Eu+2 0.0 Eu #
+Eu(3) Eu+3 0.0 Eu #
+F F- 0.0 F 18.998 # 9
+Fe Fe+2 0.0 Fe 55.845 # 26
+Fe(2) Fe+2 0.0 Fe #
+Fe(3) Fe+3 0.0 Fe #
+I I- 0.0 I 126.904 # 53
+I(-1) I- 0.0 I #
+I(0) I2 0.0 I #
+K K+ 0.0 K 39.098 # 19
+Li Li+ 0.0 Li 6.941 # 6
+Mg Mg+2 0.0 Mg 24.305 # 12
+Mn Mn+2 0.0 Mn 54.938 # 25
+Mo MoO4-2 0.0 Mo 95.941 # 42
+N NO3- 0.0 N 14.007 # 7
+N(0) N2 0.0 N2 #
+N(-3) NH4+ 0.0 NH4 #
+N(5) NO3- 0.0 NO3 #
+Na Na+ 0.0 Na 22.99 # 11
+Nb NbO3- 0.0 Nb 92.906 # 41
+Ni Ni+2 0.0 Ni 58.693 # 28
+Np NpO2+2 0.0 Np 237 # 93
+Np(3) Np+3 0.0 Np #
+Np(4) Np+4 0.0 Np #
+Np(5) NpO2+ 0.0 Np #
+Np(6) NpO2+2 0.0 Np #
+P HPO4-2 1.0 P 30.974 # 15
+Pd Pd+2 0.0 Pd 106.421 # 46
+Pu PuO2+2 0.0 Pu 242 # 94
+Pu(3) Pu+3 0.0 Pu #
+Pu(4) Pu+4 0.0 Pu #
+Pu(5) PuO2+ 0.0 Pu #
+Pu(6) PuO2+2 0.0 Pu #
+Ra Ra+2 0.0 Ra 226 # 88
+S SO4-2 0.0 S 32.067 # 16
+S(-2) HS- 1.0 HS #
+S(2) S2O3-2 0.0 S2O3 #
+S(4) SO3-2 0.0 SO3 #
+S(6) SO4-2 0.0 SO4 #
+Se SeO3-2 0.0 Se 78.963 # 34
+Se(4) SeO3-2 0.0 Se #
+Se(-2) H2Se 0.0 Se #
+Se(6) HSeO4- 0.0 Se #
+Si Si(OH)4 0.0 Si 28.086 # 14
+Sn Sn+2 0.0 Sn 118.711 # 50
+Tn Tn(OH)4 0.0 Tn(OH)4 186.739 #
+Sr Sr+2 0.0 Sr 87.621 # 38
+Tc TcO4- 0.0 Tc 98 # 43
+Tc(7) TcO4- 0.0 TcO4 #
+Tc(4) TcO(OH)2 -1.0 TcO(OH)2 #
+Th Th+4 0.0 Th 232.038 # 90
+U UO2+2 0.0 U 238.029 # 92
+U(4) U+4 0.0 U #
+U(5) UO2+ 0.0 U #
+U(6) UO2+2 0.0 UO2 #
+Zr Zr+4 0.0 Zr 91.224 # 40
+
+SOLUTION_SPECIES
+
+# PMATCH MASTER SPECIES
+
+H+ = H+
+ log_k 0.0
+ -gamma 9.00 0.00
+
+e- = e-
+ log_k 0.0
+
+H2O = H2O
+ log_k 0.0
+
+Al+3 = Al+3
+ log_k 0.0
+ -gamma 6.65 0.19
+
+Am+3 = Am+3
+ log_k 0.0
+ -gamma 9.00 0.00
+
+HAsO4-2 = HAsO4-2
+ log_k 0.0
+ -gamma 4.00 0.00
+
+B(OH)3 = B(OH)3
+ log_k 0.0
+# -gamma 0.00 0.00
+
+Ba+2 = Ba+2
+ log_k 0.0
+ -gamma 4.55 0.09
+
+Br- = Br-
+ log_k 0.0
+ -gamma 3.00 0.00
+
+HCO3- = HCO3-
+ log_k 0.0
+ -gamma 5.40 0.00
+
+Ca+2 = Ca+2
+ log_k 0.0
+ -gamma 4.86 0.15
+
+Cl- = Cl-
+ log_k 0.0
+ -gamma 3.71 0.01
+
+Cs+ = Cs+
+ log_k 0.0
+ -gamma 2.50 0.00
+
+Eu+3 = Eu+3
+ log_k 0.0
+ -gamma 9.00 0.00
+
+F- = F-
+ log_k 0.0
+ -gamma 3.46 0.08
+
+Fe+2 = Fe+2
+ log_k 0.0
+ -gamma 5.08 0.16
+
+I- = I-
+ log_k 0.0
+ -gamma 3.00 0.00
+
+K+ = K+
+ log_k 0.0
+ -gamma 3.71 0.01
+
+Li+ = Li+
+ log_k 0.0
+ -gamma 4.76 0.20
+
+Mg+2 = Mg+2
+ log_k 0.0
+ -gamma 5.46 0.22
+
+Mn+2 = Mn+2
+ log_k 0.0
+ -gamma 7.04 0.22
+
+MoO4-2 = MoO4-2
+ log_k 0.0
+ -gamma 5.00 0.00
+
+NO3- = NO3-
+ log_k 0.0
+ -gamma 3.00 0.00
+
+Na+ = Na+
+ log_k 0.0
+ -gamma 4.32 0.06
+
+NbO3- = NbO3-
+ log_k 0.0
+ -gamma 3.00 0.00
+
+Ni+2 = Ni+2
+ log_k 0.0
+ -gamma 5.51 0.22
+
+NpO2+2 = NpO2+2
+ log_k 0.0
+ -gamma 4.00 0.00
+
+HPO4-2 = HPO4-2
+ log_k 0.0
+ -gamma 4.00 0.00
+
+Pd+2 = Pd+2
+ log_k 0.0
+ -gamma 5.50 0.00
+
+PuO2+2 = PuO2+2
+ log_k 0.0
+ -gamma 4.00 0.00
+
+Ra+2 = Ra+2
+ log_k 0.0
+ -gamma 5.00 0.00
+
+SO4-2 = SO4-2
+ log_k 0.0
+ -gamma 5.31 -0.07
+
+SeO3-2 = SeO3-2
+ log_k 0.0
+ -gamma 4.50 0.00
+
+Si(OH)4 = Si(OH)4
+ log_k 0.0
+# -gamma 0.00 0.00
+
+Sn+2 = Sn+2
+ log_k 0.0
+ -gamma 6.00 0.00
+
+Sr+2 = Sr+2
+ log_k 0.0
+ -gamma 5.48 0.11
+
+TcO4- = TcO4-
+ log_k 0.0
+ -gamma 3.50 0.00
+
+Th+4 = Th+4
+ log_k 0.0
+ -gamma 11.00 0.00
+
+UO2+2 = UO2+2
+ log_k 0.0
+ -gamma 4.00 0.00
+
+Zr+4 = Zr+4
+ log_k 0.0
+ -gamma 11.00 0.00
+
+Tn(OH)4 = Tn(OH)4
+ log_k 0.0
+# -gamma 0.00 0.00
+
+
+# PMATCH SECONDARY MASTER SPECIES
+
+ +2.000H+ +2.000e- = H2
+ log_k -3.1055
+# delta_h -4.0390
+# -a_e -7.645285E+01 -6.533210E-03 3.037267E+03 2.631234E+01 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +2.000H2O -4.000H+ -4.000e- = O2
+ log_k -85.9862
+# delta_h 559.6010
+# -a_e -2.163762E+01 4.101330E-03 -2.747501E+04 1.074196E+01 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000HAsO4-2 +4.000H+ +2.000e- -1.000H2O = As(OH)3
+ log_k 28.4412
+# delta_h -121.6899
+# -a_e -4.012500E+00 0.000000E+00 6.852070E+03 3.827857E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000HCO3- +9.000H+ +8.000e- -3.000H2O = CH4
+ log_k 27.8493
+# delta_h -255.8820
+# -a_e 1.366894E+02 4.100659E-02 2.778061E+03 -5.730937E+01 1.015550E+06
+# -gamma 0.00 0.00
+
+ +2.000NO3- +12.000H+ +10.000e- -6.000H2O = N2
+ log_k 207.2676
+# delta_h -1311.7170
+# -a_e -2.637226E+02 0.000000E+00 7.925347E+04 8.291702E+01 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000NO3- +10.000H+ +8.000e- -3.000H2O = NH4+
+ log_k 119.1372
+# delta_h -783.9000
+# -a_e -1.151682E+02 0.000000E+00 4.526337E+04 3.333745E+01 -0.000000E+00
+ -gamma 2.50 0.00
+
+ +1.000NpO2+2 +4.000H+ +3.000e- -2.000H2O = Np+3
+ log_k 33.5000
+# delta_h -238.1600
+# -a_e -8.213169E+00 0.000000E+00 1.244018E+04 0.000000E+00 -0.000000E+00
+ -gamma 9.00 0.00
+
+ +1.000NpO2+2 +4.000H+ +2.000e- -2.000H2O = Np+4
+ log_k 29.8000
+# delta_h -266.9600
+# -a_e -1.695543E+01 0.000000E+00 1.394454E+04 0.000000E+00 -0.000000E+00
+ -gamma 11.00 0.00
+
+ +1.000NpO2+2 +1.000e- = NpO2+
+ log_k 19.5900
+# delta_h -117.5000
+# -a_e -9.810953E-01 0.000000E+00 6.137562E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000PuO2+2 +4.000H+ +3.000e- -2.000H2O = Pu+3
+ log_k 50.9700
+# delta_h -341.4600
+# -a_e -8.861393E+00 0.000000E+00 1.783602E+04 0.000000E+00 -0.000000E+00
+ -gamma 9.00 0.00
+
+ +1.000PuO2+2 +4.000H+ +2.000e- -2.000H2O = Pu+4
+ log_k 33.2800
+# delta_h -289.5600
+# -a_e -1.746350E+01 0.000000E+00 1.512504E+04 0.000000E+00 -0.000000E+00
+ -gamma 11.00 0.00
+
+ +1.000PuO2+2 +1.000e- = PuO2+
+ log_k 15.8200
+# delta_h -88.1000
+# -a_e 3.679107E-01 0.000000E+00 4.601865E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +2.000SO4-2 +10.000H+ +8.000e- -5.000H2O = S2O3-2
+ log_k 38.0145
+# delta_h -258.9700
+# -a_e -3.450029E+02 0.000000E+00 2.855787E+04 1.160806E+02 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000SO4-2 +9.000H+ +8.000e- -4.000H2O = HS-
+ log_k 33.6900
+# delta_h -250.2800
+# -a_e -1.956803E+02 0.000000E+00 2.133208E+04 6.378207E+01 -0.000000E+00
+ -gamma 3.50 0.00
+
+ +1.000TcO4- +4.000H+ +3.000e- -1.000H2O = TcO(OH)2
+ log_k 29.4000
+# -a_e 2.940000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000UO2+2 +4.000H+ +2.000e- -2.000H2O = U+4
+ log_k 9.0380
+# delta_h -143.8600
+# -a_e -1.616564E+01 0.000000E+00 7.514465E+03 0.000000E+00 -0.000000E+00
+ -gamma 11.00 0.00
+
+ +1.000UO2+2 +1.000e- = UO2+
+ log_k 1.4840
+# delta_h -6.1270
+# -a_e 4.105766E-01 0.000000E+00 3.200412E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000H2O -1.000H+ = OH-
+ log_k -13.9995
+# delta_h 55.9043
+# -a_e -2.839710E+02 -5.069842E-02 1.332300E+04 1.022445E+02 -1.119669E+06
+ -gamma 10.65 0.00
+
+ +1.000H+ -1.000H2O +1.000HCO3- = CO2
+ log_k 6.3519
+# delta_h -9.1092
+# -a_e 3.563094E+02 6.091964E-02 -2.183437E+04 -1.268339E+02 1.684915E+06
+# -gamma 0.00 0.00
+
+ -1.000H+ +1.000HCO3- = CO3-2
+ log_k -10.3289
+# delta_h 14.9007
+# -a_e -1.078871E+02 -3.252849E-02 5.151790E+03 3.892561E+01 -5.637139E+05
+ -gamma 5.40 0.00
+
+ +1.000HPO4-2 +2.000H+ = H3PO4
+ log_k 9.3520
+# delta_h 4.8800
+# -a_e 1.020695E+01 0.000000E+00 -2.549047E+02 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000HPO4-2 +1.000H+ = H2PO4-
+ log_k 7.2120
+# delta_h -3.6000
+# -a_e 6.581296E+00 0.000000E+00 1.880444E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.50 0.00
+
+ +1.000HPO4-2 -1.000H+ = PO4-3
+ log_k -12.3500
+# delta_h 14.6000
+# -a_e -9.792144E+00 0.000000E+00 -7.626247E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000NH4+ -1.000H+ = NH3
+ log_k -9.2370
+# delta_h 52.0900
+# -a_e -1.110615E-01 0.000000E+00 -2.720899E+03 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Fe+2 -1.000e- = Fe+3
+ log_k -13.0200
+# delta_h 40.5000
+# -a_e -5.924578E+00 0.000000E+00 -2.115500E+03 0.000000E+00 -0.000000E+00
+ -gamma 9.00 0.00
+
+ +1.000Eu+3 +1.000e- = Eu+2
+ log_k -5.9200
+# delta_h 78.1000
+# -a_e 7.761165E+00 0.000000E+00 -4.079520E+03 0.000000E+00 -0.000000E+00
+ -gamma 6.00 0.00
+
+ +1.000Si(OH)4 -1.000H+ = SiO(OH)3-
+ log_k -9.8100
+# delta_h 25.6000
+# -a_e -5.324993E+00 0.000000E+00 -1.337205E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Si(OH)4 -2.000H+ = SiO2(OH)2-2
+ log_k -23.1400
+# delta_h 75.0000
+# -a_e -1.000033E+01 0.000000E+00 -3.917592E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Al+3 +4.000H2O -4.000H+ = Al(OH)4-
+ log_k -22.8797
+# delta_h 180.8990
+# -a_e 2.886657E+01 0.000000E+00 -1.034188E+04 -6.894257E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000SO4-2 +2.000H+ +2.000e- -1.000H2O = SO3-2
+ log_k -3.3974
+# delta_h -11.9900
+# -a_e -1.576202E+02 0.000000E+00 7.398158E+03 5.229849E+01 -0.000000E+00
+ -gamma 4.50 0.00
+
+ +2.000I- -2.000e- = I2
+ log_k 20.9500
+# -a_e 2.095000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 0.00 0.00
+
+ +1.000SeO3-2 +1.000H2O -1.000H+ -2.000e- = HSeO4-
+ log_k -25.5800
+# -a_e -2.558000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000SeO3-2 +8.000H+ +6.000e- -3.000H2O = H2Se
+ log_k 57.3900
+# -a_e 5.739000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+
+# PMATCH PRODUCT SPECIES
+
+ +1.000Al+3 +1.000F- = AlF+2
+ log_k 7.0800
+# delta_h 4.8000
+# -a_e 7.920939E+00 0.000000E+00 -2.507259E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Al+3 +2.000F- = AlF2+
+ log_k 12.7300
+# delta_h 8.1000
+# -a_e 1.414908E+01 0.000000E+00 -4.231000E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Al+3 +3.000F- = AlF3
+ log_k 16.7800
+# delta_h 8.9000
+# -a_e 1.833924E+01 0.000000E+00 -4.648876E+02 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Al+3 +4.000F- = AlF4-
+ log_k 19.2900
+# delta_h 10.1000
+# -a_e 2.105948E+01 0.000000E+00 -5.275691E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Al+3 +5.000F- = AlF5-2
+ log_k 20.3000
+# delta_h 7.0000
+# -a_e 2.152637E+01 0.000000E+00 -3.656420E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Al+3 +6.000F- = AlF6-3
+ log_k 20.3000
+# delta_h 0.5000
+# -a_e 2.038760E+01 0.000000E+00 -2.611728E+01 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Al+3 +2.000H2O -2.000H+ = Al(OH)2+
+ log_k -10.5943
+# delta_h 98.2820
+# -a_e -4.036210E+01 0.000000E+00 -3.042071E+03 1.615359E+01 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Al+3 +3.000H2O -3.000H+ = Al(OH)3
+ log_k -16.4328
+# delta_h 144.7040
+# -a_e -4.553311E+01 0.000000E+00 -5.134577E+03 1.872013E+01 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Al+3 +1.000SO4-2 = AlSO4+
+ log_k 3.9000
+# -a_e 3.900000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000As(OH)3 +1.000H2O -1.000H+ = As(OH)4-
+ log_k -9.2314
+# delta_h 27.3399
+# -a_e -4.441558E+00 0.000000E+00 -1.428089E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.50 0.00
+
+ +1.000HAsO4-2 -1.000H+ = AsO4-3
+ log_k -11.6036
+# delta_h 18.2000
+# -a_e -8.414995E+00 0.000000E+00 -9.506691E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000B(OH)3 +1.000H2O -1.000H+ = B(OH)4-
+ log_k -9.2352
+# delta_h 14.0528
+# -a_e 3.496000E+00 -1.722150E-02 -2.264920E+03 0.000000E+00 0.000000E+00
+ -gamma 4.50 0.00
+
+ +1.000Ba+2 -1.000H+ +1.000HCO3- = BaCO3
+ log_k -7.6157
+# delta_h 29.7422
+# -a_e -1.077741E+02 -2.380749E-02 5.151790E+03 3.892561E+01 -5.637139E+05
+# -gamma 0.00 0.00
+
+ +1.000Ba+2 +1.000HCO3- = BaHCO3+
+ log_k 0.9816
+# delta_h 23.2621
+# -a_e -3.093800E+00 1.366900E-02 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ba+2 +1.000H2O -1.000H+ = BaOH+
+ log_k -13.4700
+# -a_e -1.347000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ba+2 +1.000SO4-2 = BaSO4
+ log_k 2.7000
+# -a_e 2.700000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Ca+2 -1.000H+ +1.000HCO3- = CaCO3
+ log_k -7.1048
+# delta_h 29.7327
+# -a_e -1.336619E+03 -3.319725E-01 4.066454E+04 5.247436E+02 -5.637139E+05
+# -gamma 0.00 0.00
+
+ +1.000Ca+2 +1.000F- = CaF+
+ log_k 0.9400
+# delta_h 17.2381
+# -a_e 3.960036E+00 0.000000E+00 -9.004236E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ca+2 +1.000HCO3- = CaHCO3+
+ log_k 1.1057
+# delta_h 11.2630
+# -a_e 1.209120E+03 3.129400E-01 -3.476505E+04 -4.787820E+02 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ca+2 +1.000H2O -1.000H+ = CaOH+
+ log_k -12.7800
+# -a_e -1.278000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ca+2 +1.000SO4-2 = CaSO4
+ log_k 2.3000
+# delta_h 6.9036
+# -a_e 3.509480E+00 0.000000E+00 -3.606066E+02 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +2.000H2O -2.000H+ +1.000Fe+3 = Fe(OH)2+
+ log_k -5.6700
+# delta_h 71.5475
+# -a_e 6.864807E+00 0.000000E+00 -3.737253E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +3.000H2O -3.000H+ +1.000Fe+3 = Fe(OH)3
+ log_k -12.5600
+# delta_h 103.7643
+# -a_e 5.619048E+00 0.000000E+00 -5.420083E+03 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +4.000H2O -4.000H+ +1.000Fe+3 = Fe(OH)4-
+ log_k -21.6000
+# delta_h 133.4707
+# -a_e 1.783479E+00 0.000000E+00 -6.971784E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +2.000SO4-2 +1.000Fe+3 = Fe(SO4)2-
+ log_k 5.3800
+# delta_h 19.2475
+# -a_e 8.752077E+00 0.000000E+00 -1.005385E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +2.000H2O -2.000H+ +2.000Fe+3 = Fe2(OH)2+4
+ log_k -2.9500
+# delta_h 56.4862
+# -a_e 6.946133E+00 0.000000E+00 -2.950532E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +4.000H2O -4.000H+ +3.000Fe+3 = Fe3(OH)4+5
+ log_k -6.3000
+# delta_h 59.8345
+# -a_e 4.182741E+00 0.000000E+00 -3.125429E+03 0.000000E+00 -0.000000E+00
+ -gamma 9.00 0.00
+
+ +1.000Fe+2 +1.000Cl- = FeCl+
+ log_k 0.1400
+# -a_e 1.400000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Cl- +1.000Fe+3 = FeCl+2
+ log_k 1.4800
+# delta_h 23.4315
+# -a_e 5.585096E+00 0.000000E+00 -1.223934E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +2.000Cl- +1.000Fe+3 = FeCl2+
+ log_k 2.1300
+# -a_e 2.130000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +3.000Cl- +1.000Fe+3 = FeCl3
+ log_k 1.1300
+# -a_e 1.130000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Fe+2 +1.000HCO3- -1.000H+ = FeCO3
+ log_k -5.9490
+# -a_e -5.949000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Fe+2 +1.000F- = FeF+
+ log_k 1.0000
+# -a_e 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000F- +1.000Fe+3 = FeF+2
+ log_k 6.2000
+# delta_h 11.2970
+# -a_e 8.179185E+00 0.000000E+00 -5.900939E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +2.000F- +1.000Fe+3 = FeF2+
+ log_k 10.8000
+# delta_h 20.0840
+# -a_e 1.431863E+01 0.000000E+00 -1.049079E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +3.000F- +1.000Fe+3 = FeF3
+ log_k 14.0000
+# delta_h 22.5950
+# -a_e 1.795854E+01 0.000000E+00 -1.180240E+03 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Fe+2 +1.000HCO3- = FeHCO3+
+ log_k 2.0000
+# -a_e 2.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Fe+2 +1.000H+ +1.000SO4-2 = FeHSO4+
+ log_k 3.0680
+# -a_e 3.068000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000H+ +1.000SO4-2 +1.000Fe+3 = FeHSO4+2
+ log_k 4.4680
+# -a_e 4.468000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Fe+2 +1.000H2O -1.000H+ = FeOH+
+ log_k -9.5000
+# delta_h 55.2288
+# -a_e 1.758424E-01 0.000000E+00 -2.884852E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000H2O -1.000H+ +1.000Fe+3 = FeOH+2
+ log_k -2.1900
+# delta_h 43.5147
+# -a_e 5.433584E+00 0.000000E+00 -2.272971E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000SO4-2 +1.000Fe+3 = FeSO4+
+ log_k 4.0400
+# delta_h 16.3605
+# -a_e 6.906288E+00 0.000000E+00 -8.545836E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Fe+2 +1.000SO4-2 = FeSO4
+ log_k 2.2500
+# delta_h 13.5143
+# -a_e 4.617649E+00 0.000000E+00 -7.059146E+02 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000HAsO4-2 +1.000H+ = H2AsO4-
+ log_k 6.7645
+# delta_h -3.2200
+# -a_e 6.200347E+00 0.000000E+00 1.681953E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.50 0.00
+
+ +1.000SeO3-2 +2.000H+ = H2SeO3
+ log_k 11.2000
+# delta_h 12.0900
+# -a_e 1.331811E+01 0.000000E+00 -6.315159E+02 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000HAsO4-2 +2.000H+ = H3AsO4
+ log_k 9.0273
+# delta_h 3.8400
+# -a_e 9.700054E+00 0.000000E+00 -2.005807E+02 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000H+ +1.000F- = HF
+ log_k 3.1760
+# delta_h 13.3063
+# -a_e -2.033000E+00 1.264500E-02 4.290100E+02 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000H+ +2.000F- = HF2-
+ log_k 3.6201
+# delta_h 15.2000
+# -a_e -8.943484E+01 0.000000E+00 3.467009E+03 3.290711E+01 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000H2Se -1.000H+ = HSe-
+ log_k -3.8000
+# -a_e -3.800000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 3.50 0.00
+
+ +1.000SeO3-2 +1.000H+ = HSeO3-
+ log_k 8.4000
+# delta_h 5.0200
+# -a_e 9.279482E+00 0.000000E+00 -2.622175E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000H+ +1.000SO3-2 = HSO3-
+ log_k 7.2202
+# delta_h 120.9500
+# -a_e 2.841007E+01 0.000000E+00 -6.317771E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000H+ +1.000SO4-2 = HSO4-
+ log_k 1.9878
+# delta_h 16.1276
+# -a_e -5.688900E+01 6.473000E-03 2.307900E+03 1.988580E+01 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000K+ +1.000H2O -1.000H+ = KOH
+ log_k -14.4600
+# -a_e -1.446000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000K+ +1.000SO4-2 = KSO4-
+ log_k 0.8500
+# delta_h 9.4140
+# -a_e 2.499291E+00 0.000000E+00 -4.917362E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Li+ +1.000H2O -1.000H+ = LiOH
+ log_k -13.6400
+# -a_e -1.364000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Li+ +1.000SO4-2 = LiSO4-
+ log_k 0.6400
+# -a_e 6.400000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Mg+2 -1.000H+ +1.000HCO3- = MgCO3
+ log_k -7.3492
+# delta_h 26.2518
+# -a_e -1.068961E+02 -2.585849E-02 5.151790E+03 3.892561E+01 -5.637139E+05
+# -gamma 0.00 0.00
+
+ +1.000Mg+2 +1.000F- = MgF+
+ log_k 1.8200
+# delta_h 13.3888
+# -a_e 4.165659E+00 0.000000E+00 -6.993582E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Mg+2 +1.000HCO3- = MgHCO3+
+ log_k 1.0682
+# delta_h 3.2881
+# -a_e -5.921500E+01 0.000000E+00 2.537455E+03 2.092298E+01 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Mg+2 +1.000H2O -1.000H+ = MgOH+
+ log_k -11.4400
+# -a_e -1.144000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Mg+2 +1.000SO4-2 = MgSO4
+ log_k 2.3700
+# delta_h 19.0372
+# -a_e 5.705234E+00 0.000000E+00 -9.943999E+02 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Mn+2 +1.000Cl- = MnCl+
+ log_k 0.6100
+# -a_e 6.100000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Mn+2 +2.000Cl- = MnCl2
+ log_k 0.2500
+# -a_e 2.500000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Mn+2 +3.000Cl- = MnCl3-
+ log_k -0.3100
+# -a_e -3.100000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Mn+2 +1.000HCO3- -1.000H+ = MnCO3
+ log_k -5.4290
+# -a_e -5.429000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Mn+2 +1.000F- = MnF+
+ log_k 0.8400
+# -a_e 8.400000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Mn+2 +1.000HCO3- = MnHCO3+
+ log_k 1.9500
+# -a_e 1.950000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Mn+2 +1.000H2O -1.000H+ = MnOH+
+ log_k -10.5900
+# delta_h 60.2496
+# -a_e -3.453554E-02 0.000000E+00 -3.147112E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Mn+2 +1.000SO4-2 = MnSO4
+ log_k 2.2500
+# delta_h 14.1001
+# -a_e 4.720272E+00 0.000000E+00 -7.365116E+02 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Na+ -1.000H+ +1.000HCO3- = NaCO3-
+ log_k -9.0590
+# delta_h 52.1800
+# -a_e 8.270610E-02 0.000000E+00 -2.725600E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Na+ +1.000F- = NaF
+ log_k -0.2400
+# -a_e -2.400000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Na+ +1.000HCO3- = NaHCO3
+ log_k -0.2500
+# -a_e -2.500000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Na+ +1.000H2O -1.000H+ = NaOH
+ log_k -14.1800
+# -a_e -1.418000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Na+ +1.000SO4-2 = NaSO4-
+ log_k 0.7000
+# delta_h 4.6861
+# -a_e 1.520981E+00 0.000000E+00 -2.447754E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000NbO3- +2.000H+ +1.000H2O = Nb(OH)4+
+ log_k 6.896
+# log_k entered manually, -a_e changed accordingly
+# -a_e 6.896000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000NbO3- +1.000H+ +2.000H2O = Nb(OH)5
+ log_k 7.344
+# log_k entered manually, -a_e changed accordingly
+# -a_e 7.344000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Pd+2 +1.000Cl- = PdCl+
+ log_k 5.1000
+# -a_e 5.100000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Pd+2 +2.000Cl- = PdCl2
+ log_k 8.3000
+# -a_e 8.300000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Pd+2 +3.000Cl- = PdCl3-
+ log_k 10.9000
+# -a_e 1.090000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Pd+2 +4.000Cl- = PdCl4-2
+ log_k 11.7000
+# -a_e 1.170000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Pd+2 +1.000NH3 = PdNH3+2
+ log_k 9.6000
+# -a_e 9.600000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Pd+2 +2.000NH3 = Pd(NH3)2+2
+ log_k 18.5000
+# -a_e 1.850000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Pd+2 +3.000NH3 = Pd(NH3)3+2
+ log_k 26.0000
+# -a_e 2.600000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Pd+2 +4.000NH3 = Pd(NH3)4+2
+ log_k 32.8000
+# -a_e 3.280000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Pd+2 -2.000H+ +2.000H2O = Pd(OH)2
+ log_k -4.0000
+# -a_e -4.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Pd+2 -3.000H+ +3.000H2O = Pd(OH)3-
+ log_k -15.5000
+# -a_e -1.550000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000HSeO4- -1.000H+ = SeO4-2
+ log_k -1.8000
+# delta_h -23.8000
+# -a_e -5.969655E+00 0.000000E+00 1.243183E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Sr+2 -1.000H+ +1.000HCO3- = SrCO3
+ log_k -7.5238
+# delta_h 36.7281
+# -a_e -1.089061E+02 -1.970249E-02 5.151790E+03 3.892561E+01 -5.637139E+05
+# -gamma 0.00 0.00
+
+ +1.000Sr+2 +1.000HCO3- = SrHCO3+
+ log_k 1.1846
+# delta_h 25.3008
+# -a_e -3.248000E+00 1.486700E-02 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Sr+2 +1.000H2O -1.000H+ = SrOH+
+ log_k -13.2900
+# -a_e -1.329000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Sr+2 +1.000SO4-2 = SrSO4
+ log_k 2.2900
+# delta_h 8.7027
+# -a_e 3.814678E+00 0.000000E+00 -4.545828E+02 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Am+3 +1.000H2O -1.000H+ = AmOH+2
+ log_k -7.3000
+# -a_e -7.300000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Am+3 +2.000H2O -2.000H+ = Am(OH)2+
+ log_k -15.2000
+# -a_e -1.520000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Am+3 +3.000H2O -3.000H+ = Am(OH)3
+ log_k -25.7000
+# -a_e -2.570000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Am+3 +1.000F- = AmF+2
+ log_k 3.4000
+# -a_e 3.400000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Am+3 +2.000F- = AmF2+
+ log_k 5.8000
+# -a_e 5.800000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Am+3 +1.000Cl- = AmCl+2
+ log_k 1.0500
+# -a_e 1.050000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Am+3 +1.000SO4-2 = AmSO4+
+ log_k 3.8500
+# -a_e 3.850000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Am+3 +2.000SO4-2 = Am(SO4)2-
+ log_k 5.4000
+# -a_e 5.400000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Am+3 +1.000NO3- = AmNO3+2
+ log_k 1.3300
+# -a_e 1.330000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Am+3 +1.000H2PO4- = AmH2PO4+2
+ log_k 3.0000
+# -a_e 3.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Am+3 +1.000CO3-2 = AmCO3+
+ log_k 7.8000
+# -a_e 7.800000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Am+3 +2.000CO3-2 = Am(CO3)2-
+ log_k 12.3000
+# -a_e 1.230000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Am+3 +3.000CO3-2 = Am(CO3)3-3
+ log_k 15.2000
+# -a_e 1.520000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Eu+3 +1.000H2O -1.000H+ = EuOH+2
+ log_k -7.6400
+# -a_e -7.640000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Eu+3 +2.000H2O -2.000H+ = Eu(OH)2+
+ log_k -15.1000
+# -a_e -1.510000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Eu+3 +3.000H2O -3.000H+ = Eu(OH)3
+ log_k -23.7000
+# -a_e -2.370000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Eu+3 +4.000H2O -4.000H+ = Eu(OH)4-
+ log_k -36.2000
+# -a_e -3.620000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Eu+3 +1.000CO3-2 = EuCO3+
+ log_k 8.1000
+# -a_e 8.100000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Eu+3 +2.000CO3-2 = Eu(CO3)2-
+ log_k 12.1000
+# -a_e 1.210000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Eu+3 +1.000SO4-2 = EuSO4+
+ log_k 3.9500
+# -a_e 3.950000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Eu+3 +2.000SO4-2 = Eu(SO4)2-
+ log_k 5.7000
+# -a_e 5.700000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Eu+3 +1.000F- = EuF+2
+ log_k 3.8000
+# -a_e 3.800000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Eu+3 +2.000F- = EuF2+
+ log_k 6.5000
+# -a_e 6.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Eu+3 +1.000Cl- = EuCl+2
+ log_k 1.1000
+# -a_e 1.100000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Eu+3 +2.000Cl- = EuCl2+
+ log_k 1.5000
+# -a_e 1.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ni+2 +1.000H2O -1.000H+ = NiOH+
+ log_k -9.5000
+# delta_h 50.0000
+# -a_e -7.402203E-01 0.000000E+00 -2.611728E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ni+2 +2.000H2O -2.000H+ = Ni(OH)2
+ log_k -18.0000
+# delta_h 85.7600
+# -a_e -2.975226E+00 0.000000E+00 -4.479636E+03 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Ni+2 +3.000H2O -3.000H+ = Ni(OH)3-
+ log_k -29.7000
+# delta_h 120.5900
+# -a_e -8.573163E+00 0.000000E+00 -6.298966E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ni+2 +4.000H2O -4.000H+ = Ni(OH)4-2
+ log_k -44.9000
+# -a_e -4.490000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +2.000Ni+2 +1.000H2O -1.000H+ = Ni2OH+3
+ log_k -9.8000
+# delta_h 35.0000
+# -a_e -3.668154E+00 0.000000E+00 -1.828210E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +4.000Ni+2 +4.000H2O -4.000H+ = Ni4(OH)4+4
+ log_k -27.9000
+# delta_h 170.0000
+# -a_e 1.883251E+00 0.000000E+00 -8.879876E+03 0.000000E+00 -0.000000E+00
+ -gamma 5.00 0.00
+
+ +1.000Ni+2 +1.000F- = NiF+
+ log_k 1.3000
+# -a_e 1.300000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ni+2 +1.000Cl- = NiCl+
+ log_k 0.4000
+# -a_e 4.000000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ni+2 +2.000Cl- = NiCl2
+ log_k 0.9600
+# -a_e 9.600000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Ni+2 +1.000HS- = NiHS+
+ log_k 5.5000
+# -a_e 5.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ni+2 +1.000SO4-2 = NiSO4
+ log_k 2.3100
+# delta_h 13.9750
+# -a_e 4.758358E+00 0.000000E+00 -7.299781E+02 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Ni+2 +2.000SO4-2 = Ni(SO4)2-2
+ log_k 3.2000
+# -a_e 3.200000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ni+2 +1.000NO3- = NiNO3+
+ log_k 0.4000
+# -a_e 4.000000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ni+2 +2.000NO3- = Ni(NO3)2
+ log_k -0.6000
+# -a_e -6.000000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Ni+2 +1.000NH3 = NiNH3+2
+ log_k 2.7000
+# -a_e 2.700000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ni+2 +2.000NH3 = Ni(NH3)2+2
+ log_k 4.9000
+# -a_e 4.900000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ni+2 +3.000NH3 = Ni(NH3)3+2
+ log_k 6.5000
+# -a_e 6.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ni+2 +4.000NH3 = Ni(NH3)4+2
+ log_k 7.6000
+# -a_e 7.600000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ni+2 +5.000NH3 = Ni(NH3)5+2
+ log_k 8.3000
+# -a_e 8.300000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ni+2 +6.000NH3 = Ni(NH3)6+2
+ log_k 8.2000
+# -a_e 8.200000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ni+2 +1.000H2PO4- = NiH2PO4+
+ log_k 1.5440
+# -a_e 1.544000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ni+2 +1.000HPO4-2 = NiHPO4
+ log_k 2.9340
+# -a_e 2.934000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Ni+2 +1.000PO4-3 = NiPO4-
+ log_k 8.3740
+# -a_e 8.374000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ni+2 +2.000HPO4-2 +1.000H+ -1.000H2O = NiHP2O7-
+ log_k 9.2580
+# -a_e 9.258000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ni+2 +2.000HPO4-2 -1.000H2O = NiP2O7-2
+ log_k 3.0880
+# delta_h 9.9170
+# -a_e 4.825415E+00 0.000000E+00 -5.180102E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ni+2 +1.000CO3-2 = NiCO3
+ log_k 4.0000
+# -a_e 4.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Ni+2 +2.000CO3-2 = Ni(CO3)2-2
+ log_k 6.0000
+# -a_e 6.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ni+2 +1.000HCO3- = NiHCO3+
+ log_k 1.0000
+# -a_e 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Np+3 +1.000H2O -1.000H+ = NpOH+2
+ log_k -6.8000
+# -a_e -6.800000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 5.00 0.00
+
+ +1.000Np+4 +1.000H2O -1.000H+ = NpOH+3
+ log_k -0.2900
+# -a_e -2.900000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Np+4 +4.000H2O -4.000H+ = Np(OH)4
+ log_k -9.8000
+# -a_e -9.800000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Np+4 +1.000F- = NpF+3
+ log_k 8.9600
+# delta_h 1.5000
+# -a_e 9.222793E+00 0.000000E+00 -7.835185E+01 0.000000E+00 -0.000000E+00
+ -gamma 6.00 0.00
+
+ +1.000Np+4 +2.000F- = NpF2+2
+ log_k 15.7000
+# -a_e 1.570000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Np+4 +1.000Cl- = NpCl+3
+ log_k 1.5000
+# -a_e 1.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 6.00 0.00
+
+ +1.000Np+4 +1.000SO4-2 = NpSO4+2
+ log_k 6.8500
+# delta_h 29.8000
+# -a_e 1.207083E+01 0.000000E+00 -1.556590E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Np+4 +2.000SO4-2 = Np(SO4)2
+ log_k 11.0500
+# delta_h 55.4000
+# -a_e 2.075584E+01 0.000000E+00 -2.893795E+03 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Np+4 +1.000NO3- = NpNO3+3
+ log_k 1.9000
+# -a_e 1.900000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 6.00 0.00
+
+ +1.000Np+4 +4.000CO3-2 = Np(CO3)4-4
+ log_k 36.6900
+# -a_e 3.669000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 6.00 0.00
+
+ +1.000Np+4 +5.000CO3-2 = Np(CO3)5-6
+ log_k 35.6200
+# -a_e 3.562000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 9.00 0.00
+
+ +1.000NpO2+ +1.000H2O -1.000H+ = NpO2(OH)
+ log_k -11.3000
+# -a_e -1.130000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000NpO2+ +2.000H2O -2.000H+ = NpO2(OH)2-
+ log_k -23.6000
+# -a_e -2.360000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000NpO2+ +1.000F- = NpO2F
+ log_k 1.2000
+# -a_e 1.200000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000NpO2+ +1.000SO4-2 = NpO2SO4-
+ log_k 0.4400
+# delta_h 23.2000
+# -a_e 4.504538E+00 0.000000E+00 -1.211842E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000NpO2+ +1.000HPO4-2 = NpO2HPO4-
+ log_k 2.9500
+# -a_e 2.950000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000NpO2+ +1.000CO3-2 = NpO2CO3-
+ log_k 4.9600
+# -a_e 4.960000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000NpO2+ +2.000CO3-2 = NpO2(CO3)2-3
+ log_k 6.5300
+# -a_e 6.530000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000NpO2+ +3.000CO3-2 = NpO2(CO3)3-5
+ log_k 5.5000
+# delta_h -13.3000
+# -a_e 3.169899E+00 0.000000E+00 6.947197E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000NpO2+ +2.000CO3-2 +1.000H2O -1.000H+ = NpO2(CO3)2OH-4
+ log_k -5.3000
+# -a_e -5.300000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000NpO2+2 +1.000H2O -1.000H+ = NpO2OH+
+ log_k -5.1000
+# -a_e -5.100000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000NpO2+2 +3.000H2O -3.000H+ = NpO2(OH)3-
+ log_k -19.0000
+# -a_e -1.900000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000NpO2+2 +4.000H2O -4.000H+ = NpO2(OH)4-2
+ log_k -33.0000
+# -a_e -3.300000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +2.000NpO2+2 +2.000H2O -2.000H+ = (NpO2)2(OH)2+2
+ log_k -6.2700
+# -a_e -6.270000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +3.000NpO2+2 +5.000H2O -5.000H+ = (NpO2)3(OH)5+
+ log_k -17.1200
+# -a_e -1.712000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 3.00 0.00
+
+ +1.000NpO2+2 +1.000F- = NpO2F+
+ log_k 4.5700
+# -a_e 4.570000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000NpO2+2 +2.000F- = NpO2F2
+ log_k 7.6000
+# -a_e 7.600000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000NpO2+2 +1.000Cl- = NpO2Cl+
+ log_k 0.4000
+# -a_e 4.000000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000NpO2+2 +1.000SO4-2 = NpO2SO4
+ log_k 3.2800
+# delta_h 16.7000
+# -a_e 6.205766E+00 0.000000E+00 -8.723173E+02 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000NpO2+2 +2.000SO4-2 = NpO2(SO4)2-2
+ log_k 4.7000
+# delta_h 26.0000
+# -a_e 9.255085E+00 0.000000E+00 -1.358099E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000NpO2+2 +1.000CO3-2 = NpO2CO3
+ log_k 9.3200
+# -a_e 9.320000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000NpO2+2 +2.000CO3-2 = NpO2(CO3)2-2
+ log_k 16.5200
+# -a_e 1.652000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000NpO2+2 +3.000CO3-2 = NpO2(CO3)3-4
+ log_k 19.3700
+# delta_h -41.9000
+# -a_e 1.202930E+01 0.000000E+00 2.188628E+03 0.000000E+00 -0.000000E+00
+ -gamma 3.00 0.00
+
+ +3.000NpO2+2 +6.000CO3-2 = (NpO2)3(CO3)6-6
+ log_k 49.8400
+# -a_e 4.984000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Pu+3 +1.000H2O -1.000H+ = PuOH+2
+ log_k -6.9000
+# -a_e -6.900000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Pu+3 +1.000Cl- = PuCl+2
+ log_k 1.2000
+# -a_e 1.200000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Pu+3 +1.000SO4-2 = PuSO4+
+ log_k 3.9000
+# delta_h 17.2000
+# -a_e 6.913364E+00 0.000000E+00 -8.984345E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Pu+3 +2.000SO4-2 = Pu(SO4)2-
+ log_k 5.7000
+# delta_h 12.0000
+# -a_e 7.802347E+00 0.000000E+00 -6.268148E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Pu+4 +1.000H2O -1.000H+ = PuOH+3
+ log_k -0.7800
+# delta_h 36.0000
+# -a_e 5.527041E+00 0.000000E+00 -1.880444E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Pu+4 +4.000H2O -4.000H+ = Pu(OH)4
+ log_k -8.4000
+# -a_e -8.400000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Pu+4 +1.000F- = PuF+3
+ log_k 8.8400
+# delta_h 9.1000
+# -a_e 1.043428E+01 0.000000E+00 -4.753346E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Pu+4 +2.000F- = PuF2+2
+ log_k 15.7000
+# delta_h 11.0000
+# -a_e 1.762715E+01 0.000000E+00 -5.745802E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Pu+4 +1.000Cl- = PuCl+3
+ log_k 1.8000
+# -a_e 1.800000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Pu+4 +1.000SO4-2 = PuSO4+2
+ log_k 6.8900
+# -a_e 6.890000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Pu+4 +2.000SO4-2 = Pu(SO4)2
+ log_k 11.1400
+# -a_e 1.114000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Pu+4 +1.000NO3- = PuNO3+3
+ log_k 1.9500
+# -a_e 1.950000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Pu+4 +1.000H3PO4 = PuH3PO4+4
+ log_k 2.4000
+# -a_e 2.400000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Pu+4 +4.000CO3-2 = Pu(CO3)4-4
+ log_k 35.9000
+# -a_e 3.590000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Pu+4 +5.000CO3-2 = Pu(CO3)5-6
+ log_k 34.5000
+# -a_e 3.450000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 6.00 0.00
+
+ +1.000PuO2+ +1.000H2O -1.000H+ = PuO2OH
+ log_k -9.7300
+# -a_e -9.730000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000PuO2+ +1.000CO3-2 = PuO2CO3-
+ log_k 5.1200
+# -a_e 5.120000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000PuO2+ +3.000CO3-2 = PuO2(CO3)3-5
+ log_k 5.0000
+# delta_h -19.1100
+# -a_e 1.652012E+00 0.000000E+00 9.982026E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000PuO2+2 +1.000H2O -1.000H+ = PuO2OH+
+ log_k -5.5000
+# delta_h 28.0000
+# -a_e -5.945234E-01 0.000000E+00 -1.462568E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000PuO2+2 +2.000H2O -2.000H+ = PuO2(OH)2
+ log_k -13.2000
+# -a_e -1.320000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +2.000PuO2+2 +2.000H2O -2.000H+ = (PuO2)2(OH)2+2
+ log_k -7.5000
+# -a_e -7.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000PuO2+2 +1.000F- = PuO2F+
+ log_k 4.5600
+# -a_e 4.560000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000PuO2+2 +2.000F- = PuO2F2
+ log_k 7.2500
+# -a_e 7.250000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000PuO2+2 +1.000Cl- = PuO2Cl+
+ log_k 0.7000
+# -a_e 7.000000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000PuO2+2 +2.000Cl- = PuO2Cl2
+ log_k -0.6000
+# -a_e -6.000000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000PuO2+2 +1.000SO4-2 = PuO2SO4
+ log_k 3.3800
+# delta_h 16.1000
+# -a_e 6.200649E+00 0.000000E+00 -8.409765E+02 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000PuO2+2 +2.000SO4-2 = PuO2(SO4)2-2
+ log_k 4.4000
+# delta_h 43.0000
+# -a_e 1.193341E+01 0.000000E+00 -2.246086E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000PuO2+2 +1.000CO3-2 = PuO2CO3
+ log_k 9.3000
+# -a_e 9.300000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000PuO2+2 +2.000CO3-2 = PuO2(CO3)2-2
+ log_k 14.6000
+# delta_h -27.0000
+# -a_e 9.869719E+00 0.000000E+00 1.410333E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000PuO2+2 +3.000CO3-2 = PuO2(CO3)3-4
+ log_k 17.7000
+# delta_h -38.6000
+# -a_e 1.093745E+01 0.000000E+00 2.016254E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ra+2 +1.000OH- = RaOH+
+ log_k 0.5000
+# delta_h 4.6000
+# -a_e 1.305900E+00 0.000000E+00 -2.402790E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ra+2 +1.000Cl- = RaCl+
+ log_k -0.1000
+# delta_h 2.1000
+# -a_e 2.679107E-01 0.000000E+00 -1.096926E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ra+2 +1.000CO3-2 = RaCO3
+ log_k 2.5000
+# delta_h 4.4800
+# -a_e 3.284876E+00 0.000000E+00 -2.340109E+02 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Ra+2 +1.000SO4-2 = RaSO4
+ log_k 2.7500
+# delta_h 5.4000
+# -a_e 3.696056E+00 0.000000E+00 -2.820667E+02 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000TcO(OH)2 +2.000H+ -2.000H2O = TcO+2
+ log_k 4.0000
+# -a_e 4.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.50 0.00
+
+ +1.000TcO(OH)2 +1.000H+ -1.000H2O = TcO(OH)+
+ log_k 2.5000
+# -a_e 2.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000TcO(OH)2 +1.000H2O -1.000H+ = TcO(OH)3-
+ log_k -10.9000
+# -a_e -1.090000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000TcO(OH)2 +1.000CO3-2 +2.000H+ -1.000H2O = TcCO3(OH)2
+ log_k 19.3000
+# -a_e 1.930000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000TcO(OH)2 +1.000H+ +1.000CO3-2 = TcCO3(OH)3-
+ log_k 11.0000
+# -a_e 1.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000UO2+2 +1.000H2O -1.000H+ = UO2OH+
+ log_k -5.2000
+# -a_e -5.200000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000UO2+2 +2.000H2O -2.000H+ = UO2(OH)2
+ log_k -12.0000
+# -a_e -1.200000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000UO2+2 +3.000H2O -3.000H+ = UO2(OH)3-
+ log_k -19.2000
+# -a_e -1.920000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000UO2+2 +4.000H2O -4.000H+ = UO2(OH)4-2
+ log_k -33.0000
+# -a_e -3.300000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +2.000UO2+2 +1.000H2O -1.000H+ = (UO2)2OH+3
+ log_k -2.7000
+# -a_e -2.700000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +2.000UO2+2 +2.000H2O -2.000H+ = (UO2)2(OH)2+2
+ log_k -5.6200
+# -a_e -5.620000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +3.000UO2+2 +4.000H2O -4.000H+ = (UO2)3(OH)4+2
+ log_k -11.9000
+# -a_e -1.190000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +3.000UO2+2 +5.000H2O -5.000H+ = (UO2)3(OH)5+
+ log_k -15.5500
+# -a_e -1.555000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +3.000UO2+2 +7.000H2O -7.000H+ = (UO2)3(OH)7-
+ log_k -31.0000
+# -a_e -3.100000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +4.000UO2+2 +7.000H2O -7.000H+ = (UO2)4(OH)7+
+ log_k -21.9000
+# -a_e -2.190000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000U+4 +1.000H2O -1.000H+ = UOH+3
+ log_k -0.5400
+# delta_h 46.9100
+# -a_e 7.678481E+00 0.000000E+00 -2.450324E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000U+4 +4.000H2O -4.000H+ = U(OH)4
+ log_k -9.0000
+# -a_e -9.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000UO2+2 +1.000F- = UO2F+
+ log_k 5.0900
+# delta_h 1.7000
+# -a_e 5.387833E+00 0.000000E+00 -8.879876E+01 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000UO2+2 +2.000F- = UO2F2
+ log_k 8.6200
+# delta_h 2.1000
+# -a_e 8.987911E+00 0.000000E+00 -1.096926E+02 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000UO2+2 +3.000F- = UO2F3-
+ log_k 10.9000
+# delta_h 2.3500
+# -a_e 1.131171E+01 0.000000E+00 -1.227512E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000UO2+2 +4.000F- = UO2F4-2
+ log_k 11.7000
+# delta_h 0.2900
+# -a_e 1.175081E+01 0.000000E+00 -1.514802E+01 0.000000E+00 -0.000000E+00
+ -gamma 6.00 0.00
+
+ +1.000U+4 +1.000F- = UF+3
+ log_k 9.2800
+# delta_h -5.6000
+# -a_e 8.298905E+00 0.000000E+00 2.925136E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000U+4 +2.000F- = UF2+2
+ log_k 16.2300
+# delta_h -3.5000
+# -a_e 1.561682E+01 0.000000E+00 1.828210E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000U+4 +3.000F- = UF3+
+ log_k 21.6000
+# delta_h 0.5000
+# -a_e 2.168760E+01 0.000000E+00 -2.611728E+01 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000U+4 +4.000F- = UF4
+ log_k 25.6000
+# delta_h -4.2060
+# -a_e 2.486365E+01 0.000000E+00 2.196986E+02 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000U+4 +5.000F- = UF5-
+ log_k 27.0100
+# -a_e 2.701000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000U+4 +6.000F- = UF6-2
+ log_k 29.0800
+# -a_e 2.908000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000UO2+2 +1.000Cl- = UO2Cl+
+ log_k 0.1700
+# delta_h 8.0000
+# -a_e 1.571565E+00 0.000000E+00 -4.178765E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000UO2+2 +2.000Cl- = UO2Cl2
+ log_k -1.1000
+# delta_h 15.0000
+# -a_e 1.527934E+00 0.000000E+00 -7.835185E+02 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000U+4 +1.000Cl- = UCl+3
+ log_k 1.7200
+# delta_h -19.0000
+# -a_e -1.608716E+00 0.000000E+00 9.924568E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000UO2+2 +1.000SO4-2 = UO2SO4
+ log_k 3.1500
+# delta_h 19.5000
+# -a_e 6.566314E+00 0.000000E+00 -1.018574E+03 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000UO2+2 +2.000SO4-2 = UO2(SO4)2-2
+ log_k 4.1400
+# delta_h 35.1000
+# -a_e 1.028937E+01 0.000000E+00 -1.833433E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000U+4 +1.000SO4-2 = USO4+2
+ log_k 6.5800
+# delta_h 8.0000
+# -a_e 7.981565E+00 0.000000E+00 -4.178765E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000U+4 +2.000SO4-2 = U(SO4)2
+ log_k 10.5100
+# delta_h 32.7000
+# -a_e 1.623890E+01 0.000000E+00 -1.708070E+03 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000UO2+2 +1.000NO3- = UO2NO3+
+ log_k 0.3000
+# -a_e 3.000000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000U+4 +1.000NO3- = UNO3+3
+ log_k 1.4700
+# -a_e 1.470000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000U+4 +2.000NO3- = U(NO3)2+2
+ log_k 2.3000
+# -a_e 2.300000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000UO2+2 +1.000PO4-3 = UO2PO4-
+ log_k 13.2300
+# -a_e 1.323000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000UO2+2 +1.000HPO4-2 = UO2HPO4
+ log_k 7.2400
+# -a_e 7.240000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000UO2+2 +1.000H3PO4 -1.000H+ = UO2H2PO4+
+ log_k 1.1200
+# -a_e 1.120000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000UO2+2 +1.000H3PO4 = UO2H3PO4+2
+ log_k 0.7600
+# -a_e 7.600000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000UO2+2 +2.000H3PO4 -2.000H+ = UO2(H2PO4)2
+ log_k 0.6400
+# -a_e 6.400000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000UO2+2 +1.000CO3-2 = UO2CO3
+ log_k 9.6700
+# delta_h 5.0000
+# -a_e 1.054598E+01 0.000000E+00 -2.611728E+02 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000UO2+2 +2.000CO3-2 = UO2(CO3)2-2
+ log_k 16.9400
+# delta_h 18.5000
+# -a_e 2.018112E+01 0.000000E+00 -9.663395E+02 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000UO2+2 +3.000CO3-2 = UO2(CO3)3-4
+ log_k 21.6000
+# delta_h -39.2000
+# -a_e 1.473233E+01 0.000000E+00 2.047595E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +3.000UO2+2 +6.000CO3-2 = (UO2)3(CO3)6-6
+ log_k 54.0000
+# delta_h -62.7000
+# -a_e 4.301524E+01 0.000000E+00 3.275107E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +2.000UO2+2 +3.000H2O -3.000H+ +1.000CO3-2 = (UO2)2CO3(OH)3-
+ log_k -0.8600
+# -a_e -8.600000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000U+4 +4.000CO3-2 = U(CO3)4-4
+ log_k 35.2200
+# -a_e 3.522000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000U+4 +5.000CO3-2 = U(CO3)5-6
+ log_k 34.1000
+# delta_h -20.0000
+# -a_e 3.059609E+01 0.000000E+00 1.044691E+03 0.000000E+00 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Th+4 +1.000H2O -1.000H+ = ThOH+3
+ log_k -2.4000
+# -a_e -2.400000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Th+4 +4.000H2O -4.000H+ = Th(OH)4
+ log_k -18.4000
+# -a_e -1.840000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Th+4 +1.000F- = ThF+3
+ log_k 8.0000
+# -a_e 8.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Th+4 +2.000F- = ThF2+2
+ log_k 14.2000
+# -a_e 1.420000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Th+4 +3.000F- = ThF3+
+ log_k 18.9000
+# -a_e 1.890000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Th+4 +4.000F- = ThF4
+ log_k 22.3000
+# -a_e 2.230000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Th+4 +5.000CO3-2 = Th(CO3)5-6
+ log_k 29.8000
+# -a_e 2.980000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Th+4 +1.000CO3-2 -3.000H+ +3.000H2O = ThCO3(OH)3-
+ log_k -3.1000
+# -a_e -3.100000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Th+4 +1.000HPO4-2 = ThHPO4+2
+ log_k 13.0000
+# -a_e 1.300000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Th+4 +1.000SO4-2 = ThSO4+2
+ log_k 7.6000
+# -a_e 7.600000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Th+4 +2.000SO4-2 = Th(SO4)2
+ log_k 11.6000
+# -a_e 1.160000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Th+4 +3.000SO4-2 = Th(SO4)3-2
+ log_k 12.4000
+# -a_e 1.240000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +2.000UO2+2 +1.000PuO2+2 +6.000CO3-2 = (UO2)2PuO2(CO3)6-6
+ log_k 52.7000
+# -a_e 5.270000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 6.00 0.00
+
+ +2.000NpO2+2 +1.000CO3-2 +3.000H2O -3.000H+ = (NpO2)2CO3(OH)3-
+ log_k -2.8700
+# -a_e -2.870000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +2.000UO2+2 +1.000NpO2+2 +6.000CO3-2 = (UO2)2NpO2(CO3)6-6
+ log_k 53.5900
+# -a_e 5.359000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 6.00 0.00
+
+ +1.000UO2+2 +2.000H3PO4 -1.000H+ = UO2H2PO4H3PO4+
+ log_k 1.6500
+# -a_e 1.650000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000UO2+ +3.000CO3-2 = UO2(CO3)3-5
+ log_k 7.4100
+# -a_e 7.410000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Zr+4 +1.000H2O -1.000H+ = ZrOH+3
+ log_k 0.3000
+# -a_e 3.000000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Zr+4 +4.000H2O -4.000H+ = Zr(OH)4
+ log_k -9.7000
+# -a_e -9.700000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Zr+4 +5.000H2O -5.000H+ = Zr(OH)5-
+ log_k -16.0000
+# -a_e -1.600000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Zr+4 +2.000F- = ZrF2+2
+ log_k 18.5000
+# -a_e 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Zr+4 +3.000F- = ZrF3+
+ log_k 24.7000
+# -a_e 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Zr+4 +4.000F- = ZrF4
+ log_k 30.1000
+# -a_e 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Zr+4 +1.000SO4-2 = ZrSO4+2
+ log_k 7.0000
+# -a_e 7.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Zr+4 +6.000F- = ZrF6-2
+ log_k 38.4000
+# -a_e 3.840000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Zr+4 +1.000F- = ZrF+3
+ log_k 10.2000
+# -a_e 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Zr+4 +5.000F- = ZrF5-
+ log_k 34.7000
+# -a_e 3.470000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Zr+4 +1.000Cl- = ZrCl+3
+ log_k 1.5000
+# -a_e 1.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Sn+2 +1.000H2O -1.000H+ = SnOH+
+ log_k -3.8000
+# -a_e -3.800000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Sn+2 +3.000H2O -3.000H+ = Sn(OH)3-
+ log_k -17.5000
+# -a_e -1.750000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +3.000Sn+2 +4.000H2O -4.000H+ = Sn3(OH)4+2
+ log_k -5.6000
+# -a_e -5.600000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Sn+2 +1.000Cl- = SnCl+
+ log_k 1.7000
+# -a_e 1.700000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Sn+2 +3.000Cl- = SnCl3-
+ log_k 2.1000
+# -a_e 2.100000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Sn+2 +1.000F- = SnF+
+ log_k 5.0000
+# -a_e 5.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000HS- -1.000H+ = S-2
+ log_k -19.0000
+# -a_e -1.900000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 5.00 0.00
+
+ +1.000Sn+2 +2.000H2O -2.000H+ = Sn(OH)2
+ log_k -7.7000
+# -a_e -7.700000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Ni+2 +2.000HS- = Ni(HS)2
+ log_k 11.1000
+# -a_e 1.110000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000HS- +1.000H+ = H2S
+ log_k 6.9900
+# delta_h -22.3000
+# -a_e 3.083138E+00 0.000000E+00 1.164831E+03 0.000000E+00 -0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Sn+2 +1.000SO4-2 = SnSO4
+ log_k 2.6000
+# -a_e 2.600000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Sn+2 +1.000H2O +1.000Cl- -1.000H+ = SnOHCl
+ log_k -3.1000
+# -a_e -3.100000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Sn+2 +2.000Cl- = SnCl2
+ log_k 2.3600
+# -a_e 2.360000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Tn(OH)4 +1.000H2O -1.000H+ = Tn(OH)5-
+ log_k -8.0000
+# -a_e -8.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Tn(OH)4 +2.000H2O -2.000H+ = Tn(OH)6-2
+ log_k -18.4000
+# -a_e -1.840000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Pd+2 +3.000Cl- +1.000H2O -1.000H+ = PdCl3OH-2
+ log_k 2.5000
+# -a_e 2.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Pd+2 +2.000Cl- +2.000H2O -2.000H+ = PdCl2(OH)2-2
+ log_k -7.0000
+# -a_e -7.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Al+3 +2.000SO4-2 = Al(SO4)2-
+ log_k 5.9000
+# -a_e 5.900000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +3.000UO2+2 +1.000CO3-2 +3.000H2O -3.000H+ = (UO2)3O(OH)2HCO3+
+ log_k 0.6600
+# -a_e 6.600000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000NpO2+2 +1.000HPO4-2 = NpO2HPO4
+ log_k 6.2000
+# -a_e 6.200000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000NpO2+2 +1.000H2PO4- = NpO2H2PO4+
+ log_k 3.3200
+# -a_e 3.320000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000NpO2+2 +2.000HPO4-2 = NpO2(HPO4)2-2
+ log_k 9.5000
+# -a_e 9.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ca+2 +1.000SiO(OH)3- = CaSiO(OH)3+
+ log_k 1.2000
+# -a_e 1.200000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Ca+2 +1.000SiO2(OH)2-2 = CaSiO2(OH)2
+ log_k 4.6000
+# -a_e 4.600000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Mg+2 +1.000SiO(OH)3- = MgSiO(OH)3+
+ log_k 1.5000
+# -a_e 1.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Mg+2 +1.000SiO2(OH)2-2 = MgSiO2(OH)2
+ log_k 5.7000
+# -a_e 5.700000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+# -gamma 0.00 0.00
+
+ +1.000Al+3 +1.000SiO(OH)3- = AlSiO(OH)3+2
+ log_k 7.4000
+# -a_e 7.400000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Fe+3 +1.000SiO(OH)3- = FeSiO(OH)3+2
+ log_k 9.7000
+# -a_e 9.700000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Eu+3 +1.000SiO(OH)3- = EuSiO(OH)3+2
+ log_k 7.9000
+# -a_e 7.900000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Eu+3 +2.000SiO(OH)3- = Eu(SiO(OH)3)2+
+ log_k 12.8000
+# -a_e 1.280000E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Am+3 +1.000SiO(OH)3- = AmSiO(OH)3+2
+ log_k 8.1000
+# -a_e 8.100000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Al+3 +1.000H2O -1.000H+ = AlOH+2
+ log_k -4.9573
+# delta_h 49.7980
+# -a_e -4.073126E+01 0.000000E+00 -6.202912E+02 1.529820E+01 -0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000Al(OH)4- +1.000Si(OH)4 -1.000H2O = Al(OH)6SiO-
+ log_k 3.6000
+# -a_e 3.600000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+ +1.000I- +1.000I2 = I3-
+ log_k 2.8700
+# -a_e 2.870000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
+ -gamma 4.00 0.00
+
+
+PHASES
+
+# PMATCH MINERALS
+
+Anhydrite
+CaSO4 = +1.000Ca+2 +1.000SO4-2
+ log_k -4.3575
+# delta_h -7.1558
+# -a_e 1.975200E+02 -0.000000E+00 -8.668800E+03 -6.983500E+01 -0.000000E+00
+
+Aragonite
+CaCO3 = +1.000Ca+2 -1.000H+ +1.000HCO3-
+ log_k 1.9928
+# delta_h -25.7343
+# -a_e -6.409020E+01 -4.546451E-02 -2.248497E+03 3.266939E+01 5.637139E+05
+
+As(cr)
+As = +1.000HAsO4-2 +7.000H+ +5.000e- -4.000H2O
+ log_k -40.9902
+# delta_h 236.9800
+# -a_e 5.276891E-01 -0.000000E+00 -1.237855E+04 -0.000000E+00 0.000000E+00
+
+Barite
+BaSO4 = +1.000Ba+2 +1.000SO4-2
+ log_k -9.9704
+# delta_h 26.5742
+# -a_e 1.360350E+02 -0.000000E+00 -7.680410E+03 -4.859500E+01 -0.000000E+00
+
+Brucite
+Mg(OH)2 = +1.000Mg+2 +2.000H2O -2.000H+
+ log_k 16.8400
+# delta_h -113.3864
+# -a_e -3.024798E+00 -0.000000E+00 5.922689E+03 -0.000000E+00 0.000000E+00
+
+Calcite
+CaCO3 = +1.000Ca+2 -1.000H+ +1.000HCO3-
+ log_k 1.8490
+# delta_h -24.5095
+# -a_e -6.401940E+01 -4.546451E-02 -2.312471E+03 3.266939E+01 5.637139E+05
+
+Celestite
+SrSO4 = +1.000Sr+2 +1.000SO4-2
+ log_k -6.6319
+# delta_h -4.3389
+# -a_e -1.480596E+04 -2.466092E+00 7.569685E+05 5.436359E+03 -4.055360E+07
+
+Dolomite(dis)
+CaMg(CO3)2 = +1.000Ca+2 +1.000Mg+2 -2.000H+ +2.000HCO3-
+ log_k 4.1180
+# delta_h -76.2020
+# -a_e -9.232255E+00 -0.000000E+00 3.980378E+03 -0.000000E+00 0.000000E+00
+
+Dolomite(ord)
+CaMg(CO3)2 = +1.000Ca+2 +1.000Mg+2 -2.000H+ +2.000HCO3-
+ log_k 3.5680
+# delta_h -69.2820
+# -a_e -8.569901E+00 -0.000000E+00 3.618915E+03 -0.000000E+00 0.000000E+00
+
+Fe(cr)
+Fe = +1.000Fe+2 +2.000e-
+ log_k 13.8229
+# delta_h -89.1000
+# -a_e -1.786995E+00 -0.000000E+00 4.654100E+03 -0.000000E+00 0.000000E+00
+
+Fluorite
+CaF2 = +1.000Ca+2 +2.000F-
+ log_k -10.5997
+# delta_h 19.6419
+# -a_e 6.634800E+01 -0.000000E+00 -4.298200E+03 -2.527100E+01 -0.000000E+00
+
+Goethite
+FeOOH = +2.000H2O -3.000H+ +1.000Fe+3
+ log_k -1.0000
+# -a_e -1.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Graphite
+C = +1.000HCO3- +5.000H+ +4.000e- -3.000H2O
+ log_k -21.8197
+# delta_h 167.2750
+# -a_e -2.081775E+02 -4.106888E-02 4.606129E+03 7.863525E+01 -1.015550E+06
+
+Gypsum
+CaSO4:2H2O = +1.000Ca+2 +1.000SO4-2 +2.000H2O
+ log_k -4.5809
+# delta_h -0.4543
+# -a_e 6.824010E+01 -0.000000E+00 -3.221510E+03 -2.506270E+01 -0.000000E+00
+
+Hausmannite
+Mn3O4 = +3.000Mn+2 +4.000H2O -8.000H+ -2.000e-
+ log_k 61.0300
+# delta_h -421.0778
+# -a_e -1.274097E+01 -0.000000E+00 2.199481E+04 -0.000000E+00 0.000000E+00
+
+Manganite
+MnOOH = +1.000Mn+2 +2.000H2O -3.000H+ -1.000e-
+ log_k 25.3400
+# -a_e 2.534000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Melanterite
+FeSO4:7H2O = +1.000Fe+2 +1.000SO4-2 +7.000H2O
+ log_k -2.2093
+# delta_h 20.5364
+# -a_e 1.447000E+00 -4.153000E-03 -0.000000E+00 -0.000000E+00 -2.149490E+05
+
+Mo(cr)
+Mo = +1.000MoO4-2 +8.000H+ +6.000e- -4.000H2O
+ log_k -19.6675
+# delta_h 145.4200
+# -a_e 5.809486E+00 -0.000000E+00 -7.595951E+03 -0.000000E+00 0.000000E+00
+
+Tugarinovite
+MoO2 = +1.000MoO4-2 +4.000H+ +2.000e- -2.000H2O
+ log_k -29.9567
+# delta_h 162.7000
+# -a_e -1.452371E+00 -0.000000E+00 -8.498564E+03 -0.000000E+00 0.000000E+00
+
+Molybdite
+MoO3 = +1.000MoO4-2 +2.000H+ -1.000H2O
+ log_k -12.0552
+# delta_h 33.0200
+# -a_e -6.270250E+00 -0.000000E+00 -1.724785E+03 -0.000000E+00 0.000000E+00
+
+Nb2O5(cr)
+Nb2O5 = +2.000NbO3- +2.000H+ -1.000H2O
+ log_k -24.3417
+# -a_e -2.434168E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+NbO2(cr)
+NbO2 = +1.000NbO3- +2.000H+ +1.000e- -1.000H2O
+ log_k -7.9784
+# -a_e -7.978407E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Portlandite
+Ca(OH)2 = +1.000Ca+2 +2.000H2O -2.000H+
+ log_k 22.8000
+# delta_h -129.7040
+# -a_e 7.643067E-02 -0.000000E+00 6.775032E+03 -0.000000E+00 0.000000E+00
+
+Pyrochroite
+Mn(OH)2 = +1.000Mn+2 +2.000H2O -2.000H+
+ log_k 15.2000
+# -a_e 1.520000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Pyrolusite
+MnO2 = +1.000Mn+2 +2.000H2O -4.000H+ -2.000e-
+ log_k 41.3800
+# delta_h -272.4202
+# -a_e -6.346826E+00 -0.000000E+00 1.422975E+04 -0.000000E+00 0.000000E+00
+
+Rhodochrosite
+MnCO3 = +1.000Mn+2 +1.000HCO3- -1.000H+
+ log_k -0.8011
+# delta_h -20.8838
+# -a_e 9.570888E+01 3.252849E-02 -4.839264E+03 -3.892561E+01 5.637139E+05
+
+Rhodochrosite(syn)
+MnCO3 = +1.000Mn+2 +1.000HCO3- -1.000H+
+ log_k -0.0611
+# delta_h -14.9007
+# -a_e 9.749710E+01 3.252849E-02 -5.151790E+03 -3.892561E+01 5.637139E+05
+
+Siderite
+FeCO3 = +1.000Fe+2 +1.000HCO3- -1.000H+
+ log_k -0.5612
+# delta_h -25.2770
+# -a_e 9.517921E+01 3.252849E-02 -4.609790E+03 -3.892561E+01 5.637139E+05
+
+FeCO3(pr)
+FeCO3 = +1.000Fe+2 +1.000HCO3- -1.000H+
+ log_k -0.1211
+# delta_h -14.9007
+# -a_e 9.743710E+01 3.252849E-02 -5.151790E+03 -3.892561E+01 5.637139E+05
+
+Strontianite
+SrCO3 = +1.000Sr+2 -1.000H+ +1.000HCO3-
+ log_k 1.0583
+# delta_h -16.5756
+# -a_e 2.629176E+02 3.252849E-02 -1.239138E+04 -9.551199E+01 5.637139E+05
+
+Witherite
+BaCO3 = +1.000Ba+2 -1.000H+ +1.000HCO3-
+ log_k 1.7672
+# delta_h -11.9609
+# -a_e 7.155291E+02 1.536265E-01 -2.516304E+04 -2.754204E+02 5.637139E+05
+
+Hematite
+Fe2O3 = +3.000H2O -6.000H+ +2.000Fe+3
+ log_k 1.1200
+# -a_e 1.120000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Pyrite
+FeS2 = +1.000Fe+2 +2.000HS- -2.000H+ -2.000e-
+ log_k -18.5000
+# -a_e -1.850000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Troilite
+FeS = +1.000Fe+2 +1.000HS- -1.000H+
+ log_k -5.3100
+# -a_e -5.310000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Magnesite
+MgCO3 = +1.000Mg+2 -1.000H+ +1.000HCO3-
+ log_k 2.0410
+# -a_e 2.041000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Am(OH)3(cr)
+Am(OH)3 = +1.000Am+3 +3.000H2O -3.000H+
+ log_k 15.2000
+# -a_e 1.520000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Am(OH)3(am)
+Am(OH)3 = +1.000Am+3 +3.000H2O -3.000H+
+ log_k 17.0000
+# -a_e 1.700000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+AmCO3OH(cr)
+AmCO3OH = +1.000Am+3 +1.000CO3-2 +1.000OH-
+ log_k -21.2000
+# -a_e -2.120000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Am(CO3)1.5(cr)
+Am(CO3)1.5 = +1.000Am+3 +1.500CO3-2
+ log_k -16.7000
+# -a_e -1.670000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Eu(OH)3(cr)
+Eu(OH)3 = +1.000Eu+3 +3.000H2O -3.000H+
+ log_k 14.9000
+# delta_h -124.3900
+# -a_e -6.892580E+00 -0.000000E+00 6.497458E+03 -0.000000E+00 0.000000E+00
+
+Eu(OH)3(am)
+Eu(OH)3 = +1.000Eu+3 +3.000H2O -3.000H+
+ log_k 17.6000
+# -a_e 1.760000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Eu2(CO3)3(cr)
+Eu2(CO3)3 = +2.000Eu+3 +3.000CO3-2
+ log_k -35.0000
+# -a_e -3.500000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+EuOHCO3(cr)
+EuOHCO3 = +1.000Eu+3 +1.000OH- +1.000CO3-2
+ log_k -21.7000
+# -a_e -2.170000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+EuF3(cr)
+EuF3 = +1.000Eu+3 +3.000F-
+ log_k -17.4000
+# -a_e -1.740000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Theophrastite
+Ni(OH)2 = +1.000Ni+2 +2.000H2O -2.000H+
+ log_k 10.5000
+# -a_e 1.050000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+NiCO3(cr)
+NiCO3 = +1.000Ni+2 +1.000CO3-2
+ log_k -11.2000
+# -a_e -1.120000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+NpO2(am,hyd)
+NpO2 = +1.000Np+4 +2.000H2O -4.000H+
+ log_k 1.5000
+# -a_e 1.500000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+NpO2OH(am,fr)
+NpO2OH = +1.000NpO2+ +1.000H2O -1.000H+
+ log_k 5.3000
+# delta_h -41.1000
+# -a_e -1.900539E+00 -0.000000E+00 2.146841E+03 -0.000000E+00 0.000000E+00
+
+NpO2CO3(s)
+NpO2CO3 = +1.000NpO2+2 +1.000CO3-2
+ log_k -14.6000
+# -a_e -1.460000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Pu(OH)3(cr)
+Pu(OH)3 = +1.000Pu+3 +3.000H2O -3.000H+
+ log_k 15.8000
+# -a_e 1.580000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Pu(HPO4)2(am,hyd)
+Pu(HPO4)2 = +1.000Pu+4 +2.000HPO4-2
+ log_k -30.4500
+# -a_e -3.045000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+PuO2OH(am)
+PuO2OH = +1.000PuO2+ +1.000H2O -1.000H+
+ log_k 5.0000
+# -a_e 5.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+RaCO3(cr)
+RaCO3 = +1.000Ra+2 +1.000CO3-2
+ log_k -8.3000
+# delta_h 11.7000
+# -a_e -6.250212E+00 -0.000000E+00 -6.111444E+02 -0.000000E+00 0.000000E+00
+
+RaSO4(cr)
+RaSO4 = +1.000Ra+2 +1.000SO4-2
+ log_k -10.2600
+# delta_h 39.3000
+# -a_e -3.374813E+00 -0.000000E+00 -2.052818E+03 -0.000000E+00 0.000000E+00
+
+TcO2:1.6H2O(s)
+TcO2:1.6(H2O) = +1.000TcO(OH)2 +0.600H2O
+ log_k -8.4000
+# -a_e -8.400000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+UO2(s)
+UO2 = +1.000U+4 +2.000H2O -4.000H+
+ log_k -0.0000
+# -a_e -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Schoepite
+UO3:2H2O = +1.000UO2+2 +3.000H2O -2.000H+
+ log_k 5.9600
+# -a_e 5.960000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+UF4:2.5H2O(cr)
+UF4:2.5H2O = +1.000U+4 +4.000F- +2.500H2O
+ log_k -29.3800
+# -a_e -2.938000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+U(OH)2SO4(cr)
+U(OH)2SO4 = +1.000U+4 +1.000SO4-2 +2.000H2O -2.000H+
+ log_k -3.1700
+# -a_e -3.170000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Rutherfordine
+UO2CO3 = +1.000UO2+2 +1.000CO3-2
+ log_k -14.4900
+# -a_e -1.449000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+NpO2OH(am,ag)
+NpO2OH = +1.000NpO2+ +1.000H2O -1.000H+
+ log_k 4.7000
+# delta_h -41.1000
+# -a_e -2.500539E+00 -0.000000E+00 2.146841E+03 -0.000000E+00 0.000000E+00
+
+PuO2(hyd,ag)
+PuO2 = +1.000Pu+4 +2.000H2O -4.000H+
+ log_k -2.0000
+# -a_e -2.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+ThO2(s)
+ThO2 = +1.000Th+4 +2.000H2O -4.000H+
+ log_k 9.9000
+# -a_e 9.900000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+ThF4(cr)
+ThF4 = +1.000Th+4 +4.000F-
+ log_k -30.2000
+# -a_e -3.020000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+PuO2(OH)2:H2O(cr)
+PuO2(OH)2:H2O = +1.000PuO2+2 +3.000H2O -2.000H+
+ log_k 5.5000
+# -a_e 5.500000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+PuO2CO3(s)
+PuO2CO3 = +1.000PuO2+2 +1.000CO3-2
+ log_k -14.2000
+# -a_e -1.420000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+NaNpO2CO3:3.5H2O(s,fr)
+NaNpO2CO3:3.5H2O = +1.000Na+ +1.000NpO2+ +1.000CO3-2 +3.500H2O
+ log_k -11.1600
+# -a_e -1.116000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+NaNpO2CO3(s,ag)
+NaNpO2CO3 = +1.000Na+ +1.000NpO2+ +1.000CO3-2
+ log_k -11.6600
+# -a_e -1.166000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Na3NpO2(CO3)2(s)
+Na3NpO2(CO3)2 = +3.000Na+ +1.000NpO2+ +2.000CO3-2
+ log_k -14.7000
+# -a_e -1.470000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+NpO3:H2O(cr)
+NpO3H2O = +1.000NpO2+2 +2.000H2O -2.000H+
+ log_k 5.4700
+# -a_e 5.470000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+K4NpO2(CO3)3(s)
+K4NpO2(CO3)3 = +4.000K+ +1.000NpO2+2 +3.000CO3-2
+ log_k -26.4000
+# -a_e -2.640000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+(NH4)4NpO2(CO3)3(s)
+(NH4)4NpO2(CO3)3 = +4.000NH4+ +1.000NpO2+2 +3.000CO3-2
+ log_k -26.8100
+# -a_e -2.681000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Chernikovite
+UO2HPO4:4H2O = +1.000UO2+2 +1.000H3PO4 +4.000H2O -2.000H+
+ log_k -2.5000
+# -a_e -2.500000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+USiO4(s)
+USiO4 = +1.000U+4 +1.000Si(OH)4 -4.000H+
+ log_k -2.988
+# log_k entered manually, -a_e changed accordingly
+# -a_e -2.988000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Sn(cr)
+Sn = +1.000Sn+2 +2.000e-
+ log_k 4.6300
+# delta_h -7.7000
+# -a_e 3.281413E+00 -0.000000E+00 4.022062E+02 -0.000000E+00 0.000000E+00
+
+SnO(s)
+SnO = +1.000Sn+2 +1.000H2O -2.000H+
+ log_k 2.5000
+# -a_e 2.500000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+SnS(pr)
+SnS = +1.000Sn+2 +1.000HS- -1.000H+
+ log_k -14.7000
+# -a_e -1.470000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+S(rhomb)
+S = +1.000HS- -1.000H+ -2.000e-
+ log_k -2.1440
+# delta_h -16.3000
+# -a_e -5.000608E+00 -0.000000E+00 8.514234E+02 -0.000000E+00 0.000000E+00
+
+Cassiterite
+TnO2 = +1.000Tn(OH)4 -2.000H2O
+ log_k -8.0000
+# -a_e -8.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+SnO2(am)
+TnO2 = +1.000Tn(OH)4 -2.000H2O
+ log_k -7.3000
+# -a_e -7.300000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+CaSn(OH)6(s)
+CaTn(OH)6 = +1.000Tn(OH)4 +2.000H2O +1.000Ca+2 -2.000H+
+ log_k 8.7000
+# -a_e 8.700000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Baddeleyite
+ZrO2 = +1.000Zr+4 +2.000H2O -4.000H+
+ log_k -1.9000
+# -a_e -1.900000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Fe(OH)3(am)
+Fe(OH)3 = +3.000H2O -3.000H+ +1.000Fe+3
+ log_k 5.0000
+# -a_e 5.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Fe(OH)3(mic)
+Fe(OH)3 = +3.000H2O -3.000H+ +1.000Fe+3
+ log_k 3.0000
+# -a_e 3.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Pd(cr)
+Pd = +1.000Pd+2 +2.000e-
+ log_k -30.8000
+# delta_h 177.2000
+# -a_e 2.452738E-01 -0.000000E+00 -9.255965E+03 -0.000000E+00 0.000000E+00
+
+Pd(OH)2(s)
+Pd(OH)2 = +1.000Pd+2 -2.000H+ +2.000H2O
+ log_k -3.3000
+# -a_e -3.300000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Magnetite
+Fe3O4 = +1.000Fe+2 +4.000H2O -8.000H+ +2.000Fe+3
+ log_k 10.0200
+# -a_e 1.002000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+PuPO4(s,hyd)
+PuPO4 = +1.000Pu+3 +1.000PO4-3
+ log_k -24.6000
+# -a_e -2.460000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Quartz
+SiO2 = +1.000Si(OH)4 -2.000H2O
+ log_k -3.7460
+# delta_h 20.6370
+# -a_e -1.325045E+01 -0.000000E+00 -4.939341E+02 4.510415E+00 0.000000E+00
+
+SiO2(am)
+SiO2 = +1.000Si(OH)4 -2.000H2O
+ log_k -2.7140
+# delta_h 14.5940
+# -a_e -1.571955E-01 -0.000000E+00 -7.623113E+02 -0.000000E+00 0.000000E+00
+
+Kaolinite
+Al2Si2O5(OH)4 = +2.000Al+3 +2.000Si(OH)4 +1.000H2O -6.000H+
+ log_k 7.4350
+# delta_h -147.7000
+# -a_e -1.844139E+01 -0.000000E+00 7.715045E+03 -0.000000E+00 0.000000E+00
+
+Gibbsite
+Al(OH)3 = +1.000Al+3 +3.000H2O -3.000H+
+ log_k 7.7561
+# delta_h -102.7840
+# -a_e -1.069028E+01 -0.000000E+00 5.388423E+03 1.509445E-01 0.000000E+00
+
+(UO2)3(PO4)2:4H2O(cr)
+(UO2)3(PO4)2:4H2O = +3.000UO2+2 +2.000H3PO4 +4.000H2O -6.000H+
+ log_k -5.9600
+# -a_e -5.960000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+Se(cr)
+Se = +1.000SeO3-2 +6.000H+ +4.000e- -3.000H2O
+ log_k -61.2900
+# -a_e -6.129000E+01 -0.000000E+00 -0.000000E+00 -0.000000E+00 -0.000000E+00
+
+
+# PMATCH GASES
+
+CH4(g)
+CH4 = +1.000CH4
+ log_k -2.8565
+# delta_h -13.7966
+# -a_e -7.806599E+01 -6.229365E-05 3.957200E+03 2.503828E+01 -0.000000E+00
+
+CO2(g)
+CO2 = +1.000H+ -1.000H2O +1.000HCO3-
+ log_k -7.8198
+# delta_h -10.8748
+# -a_e -2.479229E+02 -4.106888E-02 1.491484E+04 8.638236E+01 -1.015550E+06
+
+H2(g)
+H2 = +1.000H2
+ log_k -3.1056
+# delta_h -4.0394
+# -a_e -7.645288E+01 -6.533210E-03 3.037284E+03 2.631230E+01 -0.000000E+00
+
+N2(g)
+N2 = +1.000N2
+ log_k -3.1864
+# delta_h -10.4374
+# -a_e -6.990691E+01 3.663863E-03 3.662355E+03 2.155827E+01 -0.000000E+00
+
+O2(g)
+O2 = +1.000O2
+ log_k -2.8944
+# delta_h -12.0593
+# -a_e -6.096651E+01 4.101330E-03 3.376712E+03 1.839764E+01 -0.000000E+00
+
+H2S(g)
+H2S = +1.000HS- +1.000H+
+ log_k -8.0100
+# delta_h 4.3000
+# -a_e -7.256659E+00 -0.000000E+00 -2.246086E+02 -0.000000E+00 0.000000E+00
+
+
+END
diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/calcite.gml b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/calcite.gml
new file mode 100644
index 0000000000000000000000000000000000000000..84fdc946f1e1268c8c14562b41c1609aa90b7246
--- /dev/null
+++ b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/calcite.gml
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:bdbdd63e2c98e475116dfc68a9ec47e772427ca10478200a772e0829e9bf6d76
+size 402
diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/calcite.prj b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/calcite.prj
new file mode 100644
index 0000000000000000000000000000000000000000..4db4971d499abb21d03f02d80557411c05395b85
--- /dev/null
+++ b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/calcite.prj
@@ -0,0 +1,566 @@
+<?xml version="1.0" encoding="ISO-8859-1"?>
+<OpenGeoSysProject>
+ <mesh>calcite.vtu</mesh>
+ <geometry>calcite.gml</geometry>
+ <processes>
+ <process>
+ <name>hc</name>
+ <type>ComponentTransport</type>
+ <integration_order>2</integration_order>
+ <coupling_scheme>staggered</coupling_scheme>
+ <process_variables>
+ <concentration>C(4)</concentration>
+ <concentration>Ca</concentration>
+ <concentration>Mg</concentration>
+ <concentration>Cl</concentration>
+ <concentration>H</concentration>
+ <pressure>pressure</pressure>
+ </process_variables>
+ <fluid>
+ <density>
+ <type>Constant</type>
+ <value>1e3</value>
+ </density>
+ <viscosity>
+ <type>Constant</type>
+ <value>1e-3</value>
+ </viscosity>
+ </fluid>
+ <porous_medium>
+ <porous_medium id="0">
+ <permeability>
+ <type>Constant</type>
+ <permeability_tensor_entries>kappa</permeability_tensor_entries>
+ </permeability>
+ <porosity>
+ <type>Constant</type>
+ <porosity_parameter>porosity</porosity_parameter>
+ </porosity>
+ <storage>
+ <type>Constant</type>
+ <value>0.0</value>
+ </storage>
+ </porous_medium>
+ </porous_medium>
+ <fluid_reference_density>rho_fluid</fluid_reference_density>
+ <retardation_factor>retardation</retardation_factor>
+ <decay_rate>decay</decay_rate>
+ <specific_body_force>0 0</specific_body_force>
+ <secondary_variables>
+ <secondary_variable type="static" internal_name="darcy_velocity" output_name="darcy_velocity"/>
+ </secondary_variables>
+ </process>
+ </processes>
+ <media>
+ <medium id="0">
+ <phases>
+ <phase>
+ <type>AqueousLiquid</type>
+ <components>
+ <component>
+ <name>C(4)</name>
+ <properties>
+ <property>
+ <name>molecular_diffusion</name>
+ <type>Constant</type>
+ <value>0</value>
+ </property>
+ </properties>
+ </component>
+ <component>
+ <name>Ca</name>
+ <properties>
+ <property>
+ <name>molecular_diffusion</name>
+ <type>Constant</type>
+ <value>0</value>
+ </property>
+ </properties>
+ </component>
+ <component>
+ <name>Mg</name>
+ <properties>
+ <property>
+ <name>molecular_diffusion</name>
+ <type>Constant</type>
+ <value>0</value>
+ </property>
+ </properties>
+ </component>
+ <component>
+ <name>Cl</name>
+ <properties>
+ <property>
+ <name>molecular_diffusion</name>
+ <type>Constant</type>
+ <value>0</value>
+ </property>
+ </properties>
+ </component>
+ <component>
+ <name>H</name>
+ <properties>
+ <property>
+ <name>molecular_diffusion</name>
+ <type>Constant</type>
+ <value>0</value>
+ </property>
+ </properties>
+ </component>
+ </components>
+ </phase>
+ </phases>
+ <properties>
+ <property>
+ <name>longitudinal_dispersivity</name>
+ <type>Constant</type>
+ <value>0.0067</value>
+ </property>
+ <property>
+ <name>transversal_dispersivity</name>
+ <type>Constant</type>
+ <value>0.1</value>
+ </property>
+ </properties>
+ </medium>
+ </media>
+ <time_loop>
+ <global_process_coupling>
+ <max_iter>6</max_iter>
+ <convergence_criteria>
+ <!-- convergence criterion for the first process (p) -->
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <!-- convergence criterion for the second process (C(4)) -->
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <!-- convergence criterion for the second process (Ca) -->
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <!-- convergence criterion for the second process (Mg) -->
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <!-- convergence criterion for the second process (Cl) -->
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <!-- convergence criterion for the second process (H) -->
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ </convergence_criteria>
+ </global_process_coupling>
+ <processes>
+ <!-- convergence criterion for hydraulic equation -->
+ <process ref="hc">
+ <nonlinear_solver>basic_picard</nonlinear_solver>
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <time_discretization>
+ <type>BackwardEuler</type>
+ </time_discretization>
+ <time_stepping>
+ <type>FixedTimeStepping</type>
+ <t_initial>0.0</t_initial>
+ <t_end>21000</t_end>
+ <timesteps>
+ <pair>
+ <repeat>210</repeat>
+ <delta_t>100</delta_t>
+ </pair>
+ </timesteps>
+ </time_stepping>
+ </process>
+ <!-- convergence criterion for component transport equation (C(4)) -->
+ <process ref="hc">
+ <nonlinear_solver>basic_picard</nonlinear_solver>
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <time_discretization>
+ <type>BackwardEuler</type>
+ </time_discretization>
+ <time_stepping>
+ <type>FixedTimeStepping</type>
+ <t_initial>0.0</t_initial>
+ <t_end>21000</t_end>
+ <timesteps>
+ <pair>
+ <repeat>210</repeat>
+ <delta_t>100</delta_t>
+ </pair>
+ </timesteps>
+ </time_stepping>
+ </process>
+ <!-- convergence criterion for component transport equation (Ca) -->
+ <process ref="hc">
+ <nonlinear_solver>basic_picard</nonlinear_solver>
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <time_discretization>
+ <type>BackwardEuler</type>
+ </time_discretization>
+ <time_stepping>
+ <type>FixedTimeStepping</type>
+ <t_initial>0.0</t_initial>
+ <t_end>21000</t_end>
+ <timesteps>
+ <pair>
+ <repeat>210</repeat>
+ <delta_t>100</delta_t>
+ </pair>
+ </timesteps>
+ </time_stepping>
+ </process>
+ <!-- convergence criterion for component transport equation (Mg) -->
+ <process ref="hc">
+ <nonlinear_solver>basic_picard</nonlinear_solver>
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <time_discretization>
+ <type>BackwardEuler</type>
+ </time_discretization>
+ <time_stepping>
+ <type>FixedTimeStepping</type>
+ <t_initial>0.0</t_initial>
+ <t_end>21000</t_end>
+ <timesteps>
+ <pair>
+ <repeat>210</repeat>
+ <delta_t>100</delta_t>
+ </pair>
+ </timesteps>
+ </time_stepping>
+ </process>
+ <!-- convergence criterion for component transport equation (Cl) -->
+ <process ref="hc">
+ <nonlinear_solver>basic_picard</nonlinear_solver>
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <time_discretization>
+ <type>BackwardEuler</type>
+ </time_discretization>
+ <time_stepping>
+ <type>FixedTimeStepping</type>
+ <t_initial>0.0</t_initial>
+ <t_end>21000</t_end>
+ <timesteps>
+ <pair>
+ <repeat>210</repeat>
+ <delta_t>100</delta_t>
+ </pair>
+ </timesteps>
+ </time_stepping>
+ </process>
+ <!-- convergence criterion for component transport equation (H) -->
+ <process ref="hc">
+ <nonlinear_solver>basic_picard</nonlinear_solver>
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <time_discretization>
+ <type>BackwardEuler</type>
+ </time_discretization>
+ <time_stepping>
+ <type>FixedTimeStepping</type>
+ <t_initial>0.0</t_initial>
+ <t_end>21000</t_end>
+ <timesteps>
+ <pair>
+ <repeat>210</repeat>
+ <delta_t>100</delta_t>
+ </pair>
+ </timesteps>
+ </time_stepping>
+ </process>
+ </processes>
+ <output>
+ <type>VTK</type>
+ <prefix>calcite</prefix>
+ <timesteps>
+ <pair>
+ <repeat>5</repeat>
+ <each_steps>42</each_steps>
+ </pair>
+ </timesteps>
+ <variables>
+ <variable>C(4)</variable>
+ <variable>Ca</variable>
+ <variable>Mg</variable>
+ <variable>Cl</variable>
+ <variable>H</variable>
+ <variable>pressure</variable>
+ <variable>darcy_velocity</variable>
+ </variables>
+ </output>
+ </time_loop>
+ <chemical_system chemical_solver="Phreeqc">
+ <database>NAPSI_290502.dat</database>
+ <solution>
+ <temperature>25</temperature>
+ <pressure>1</pressure>
+ <pe>4</pe>
+ <components>
+ <component>C(4)</component>
+ <component>Ca</component>
+ <component>Mg</component>
+ <component>Cl</component>
+ </components>
+ <means_of_adjusting_charge>pH</means_of_adjusting_charge>
+ </solution>
+ <equilibrium_phases>
+ <equilibrium_phase>
+ <name>Calcite</name>
+ <initial_amount>2.07e-4</initial_amount>
+ <saturation_index>0.0</saturation_index>
+ </equilibrium_phase>
+ <equilibrium_phase>
+ <name>Dolomite(dis)</name>
+ <initial_amount>1e-10</initial_amount>
+ <saturation_index>0.0</saturation_index>
+ </equilibrium_phase>
+ </equilibrium_phases>
+ </chemical_system>
+ <parameters>
+ <parameter>
+ <name>kappa</name>
+ <type>Constant</type>
+ <values>1.157e-12</values>
+ </parameter>
+ <parameter>
+ <name>porosity</name>
+ <type>Constant</type>
+ <value>0.32</value>
+ </parameter>
+ <parameter>
+ <name>rho_fluid</name>
+ <type>Constant</type>
+ <value>1000</value>
+ </parameter>
+ <parameter>
+ <name>retardation</name>
+ <type>Constant</type>
+ <value>1</value>
+ </parameter>
+ <parameter>
+ <name>decay</name>
+ <type>Constant</type>
+ <value>0</value>
+ </parameter>
+ <parameter>
+ <name>p0</name>
+ <type>Constant</type>
+ <value>1</value>
+ </parameter>
+ <parameter>
+ <name>p_upstream</name>
+ <type>Constant</type>
+ <value>1e5</value>
+ </parameter>
+ <parameter>
+ <name>p_downstream_Neumann</name>
+ <type>Constant</type>
+ <value>-2.9976852e-3</value>
+ </parameter>
+ <parameter>
+ <name>c0_C(4)</name>
+ <type>Constant</type>
+ <value>1.23e-4</value>
+ </parameter>
+ <parameter>
+ <name>c0_Ca</name>
+ <type>Constant</type>
+ <value>1.23e-4</value>
+ </parameter>
+ <parameter>
+ <name>c0_Mg</name>
+ <type>Constant</type>
+ <value>1e-12</value>
+ </parameter>
+ <parameter>
+ <name>c0_Cl</name>
+ <type>Constant</type>
+ <value>1e-12</value>
+ </parameter>
+ <parameter>
+ <name>c0_H</name>
+ <type>Constant</type>
+ <!--pH=9.91-->
+ <value>1.2302687708123812e-10</value>
+ </parameter>
+ <parameter>
+ <name>c_C(4)</name>
+ <type>Constant</type>
+ <value>1e-10</value>
+ </parameter>
+ <parameter>
+ <name>c_Ca</name>
+ <type>Constant</type>
+ <value>1e-10</value>
+ </parameter>
+ <parameter>
+ <name>c_Mg</name>
+ <type>Constant</type>
+ <value>1e-3</value>
+ </parameter>
+ <parameter>
+ <name>c_Cl</name>
+ <type>Constant</type>
+ <value>2e-3</value>
+ </parameter>
+ <parameter>
+ <name>c_H</name>
+ <type>Constant</type>
+ <!--pH=7-->
+ <value>1e-7</value>
+ </parameter>
+ </parameters>
+ <process_variables>
+ <process_variable>
+ <name>pressure</name>
+ <components>1</components>
+ <order>1</order>
+ <initial_condition>p0</initial_condition>
+ <boundary_conditions>
+ <boundary_condition>
+ <geometrical_set>geometry</geometrical_set>
+ <geometry>upstream</geometry>
+ <type>Dirichlet</type>
+ <parameter>p_upstream</parameter>
+ </boundary_condition>
+ <boundary_condition>
+ <geometrical_set>geometry</geometrical_set>
+ <geometry>downstream</geometry>
+ <type>Neumann</type>
+ <parameter>p_downstream_Neumann</parameter>
+ </boundary_condition>
+ </boundary_conditions>
+ </process_variable>
+ <process_variable>
+ <name>C(4)</name>
+ <components>1</components>
+ <order>1</order>
+ <initial_condition>c0_C(4)</initial_condition>
+ <boundary_conditions>
+ <boundary_condition>
+ <geometrical_set>geometry</geometrical_set>
+ <geometry>upstream</geometry>
+ <type>Dirichlet</type>
+ <parameter>c_C(4)</parameter>
+ </boundary_condition>
+ </boundary_conditions>
+ </process_variable>
+ <process_variable>
+ <name>Ca</name>
+ <components>1</components>
+ <order>1</order>
+ <initial_condition>c0_Ca</initial_condition>
+ <boundary_conditions>
+ <boundary_condition>
+ <geometrical_set>geometry</geometrical_set>
+ <geometry>upstream</geometry>
+ <type>Dirichlet</type>
+ <parameter>c_Ca</parameter>
+ </boundary_condition>
+ </boundary_conditions>
+ </process_variable>
+ <process_variable>
+ <name>Mg</name>
+ <components>1</components>
+ <order>1</order>
+ <initial_condition>c0_Mg</initial_condition>
+ <boundary_conditions>
+ <boundary_condition>
+ <geometrical_set>geometry</geometrical_set>
+ <geometry>upstream</geometry>
+ <type>Dirichlet</type>
+ <parameter>c_Mg</parameter>
+ </boundary_condition>
+ </boundary_conditions>
+ </process_variable>
+ <process_variable>
+ <name>Cl</name>
+ <components>1</components>
+ <order>1</order>
+ <initial_condition>c0_Cl</initial_condition>
+ <boundary_conditions>
+ <boundary_condition>
+ <geometrical_set>geometry</geometrical_set>
+ <geometry>upstream</geometry>
+ <type>Dirichlet</type>
+ <parameter>c_Cl</parameter>
+ </boundary_condition>
+ </boundary_conditions>
+ </process_variable>
+ <process_variable>
+ <name>H</name>
+ <components>1</components>
+ <order>1</order>
+ <initial_condition>c0_H</initial_condition>
+ <boundary_conditions>
+ <boundary_condition>
+ <geometrical_set>geometry</geometrical_set>
+ <geometry>upstream</geometry>
+ <type>Dirichlet</type>
+ <parameter>c_H</parameter>
+ </boundary_condition>
+ </boundary_conditions>
+ </process_variable>
+ </process_variables>
+ <nonlinear_solvers>
+ <nonlinear_solver>
+ <name>basic_picard</name>
+ <type>Picard</type>
+ <max_iter>10</max_iter>
+ <linear_solver>general_linear_solver</linear_solver>
+ </nonlinear_solver>
+ </nonlinear_solvers>
+ <linear_solvers>
+ <linear_solver>
+ <name>general_linear_solver</name>
+ <lis>-i cg -p jacobi -tol 1e-16 -maxiter 20000</lis>
+ <eigen>
+ <solver_type>BiCGSTAB</solver_type>
+ <precon_type>ILUT</precon_type>
+ <max_iteration_step>10000</max_iteration_step>
+ <error_tolerance>1e-14</error_tolerance>
+ </eigen>
+ <petsc>
+ <prefix>hc</prefix>
+ <parameters>-hc_ksp_type bcgs -hc_pc_type bjacobi -hc_ksp_rtol 1e-8 -hc_ksp_max_it 20000</parameters>
+ </petsc>
+ </linear_solver>
+ </linear_solvers>
+</OpenGeoSysProject>
diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/calcite.vtu b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/calcite.vtu
new file mode 100644
index 0000000000000000000000000000000000000000..1153e6747e9e5c48658cc905e8aeb8ff0340d260
--- /dev/null
+++ b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/calcite.vtu
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:58e17485bc3d519fb5e5b6c9fc9bf9462ca8a74db53e0141957dd27c19b86f28
+size 8148
diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/calcite_pcs_5_ts_126_t_12600.000000_expected.vtu b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/calcite_pcs_5_ts_126_t_12600.000000_expected.vtu
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+++ b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/calcite_pcs_5_ts_126_t_12600.000000_expected.vtu
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
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+size 10030
diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/calcite_pcs_5_ts_168_t_16800.000000_expected.vtu b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/calcite_pcs_5_ts_168_t_16800.000000_expected.vtu
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+++ b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/calcite_pcs_5_ts_168_t_16800.000000_expected.vtu
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
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+size 10479
diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/calcite_pcs_5_ts_210_t_21000.000000_expected.vtu b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/calcite_pcs_5_ts_210_t_21000.000000_expected.vtu
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+++ b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/calcite_pcs_5_ts_210_t_21000.000000_expected.vtu
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
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+size 10618
diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/calcite_pcs_5_ts_42_t_4200.000000_expected.vtu b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/calcite_pcs_5_ts_42_t_4200.000000_expected.vtu
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@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
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diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/calcite_pcs_5_ts_84_t_8400.000000_expected.vtu b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/EquilibriumPhase/calcite_pcs_5_ts_84_t_8400.000000_expected.vtu
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@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
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diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/KineticReactant/1d_isofrac.gml b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/KineticReactant/1d_isofrac.gml
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index 0000000000000000000000000000000000000000..84fdc946f1e1268c8c14562b41c1609aa90b7246
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@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:bdbdd63e2c98e475116dfc68a9ec47e772427ca10478200a772e0829e9bf6d76
+size 402
diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/KineticReactant/1d_isofrac.prj b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/KineticReactant/1d_isofrac.prj
new file mode 100644
index 0000000000000000000000000000000000000000..7e4c276004a5d366dc6ede93842191be51b44157
--- /dev/null
+++ b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/KineticReactant/1d_isofrac.prj
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+<?xml version="1.0" encoding="ISO-8859-1"?>
+<OpenGeoSysProject>
+ <mesh>1d_isofrac.vtu</mesh>
+ <geometry>1d_isofrac.gml</geometry>
+ <processes>
+ <process>
+ <name>hc</name>
+ <type>ComponentTransport</type>
+ <integration_order>2</integration_order>
+ <coupling_scheme>staggered</coupling_scheme>
+ <process_variables>
+ <concentration>H</concentration>
+ <concentration>Synthetica</concentration>
+ <concentration>Syntheticb</concentration>
+ <pressure>pressure</pressure>
+ </process_variables>
+ <fluid>
+ <density>
+ <type>Constant</type>
+ <value>1e3</value>
+ </density>
+ <viscosity>
+ <type>Constant</type>
+ <value>1e-3</value>
+ </viscosity>
+ </fluid>
+ <porous_medium>
+ <porous_medium id="0">
+ <permeability>
+ <type>Constant</type>
+ <permeability_tensor_entries>kappa</permeability_tensor_entries>
+ </permeability>
+ <porosity>
+ <type>Constant</type>
+ <porosity_parameter>porosity</porosity_parameter>
+ </porosity>
+ <storage>
+ <type>Constant</type>
+ <value>0.0</value>
+ </storage>
+ </porous_medium>
+ </porous_medium>
+ <fluid_reference_density>rho_fluid</fluid_reference_density>
+ <retardation_factor>retardation</retardation_factor>
+ <decay_rate>decay</decay_rate>
+ <specific_body_force>0 0</specific_body_force>
+ <secondary_variables>
+ <secondary_variable type="static" internal_name="darcy_velocity" output_name="darcy_velocity"/>
+ </secondary_variables>
+ </process>
+ </processes>
+ <media>
+ <medium id="0">
+ <phases>
+ <phase>
+ <type>AqueousLiquid</type>
+ <components>
+ <component>
+ <name>H</name>
+ <properties>
+ <property>
+ <name>molecular_diffusion</name>
+ <type>Constant</type>
+ <value>1e-7</value>
+ </property>
+ </properties>
+ </component>
+ <component>
+ <name>Synthetica</name>
+ <properties>
+ <property>
+ <name>molecular_diffusion</name>
+ <type>Constant</type>
+ <value>1e-7</value>
+ </property>
+ </properties>
+ </component>
+ <component>
+ <name>Syntheticb</name>
+ <properties>
+ <property>
+ <name>molecular_diffusion</name>
+ <type>Constant</type>
+ <value>1e-7</value>
+ </property>
+ </properties>
+ </component>
+ </components>
+ </phase>
+ </phases>
+ <properties>
+ <property>
+ <name>longitudinal_dispersivity</name>
+ <type>Constant</type>
+ <value>0</value>
+ </property>
+ <property>
+ <name>transversal_dispersivity</name>
+ <type>Constant</type>
+ <value>0</value>
+ </property>
+ </properties>
+ </medium>
+ </media>
+ <time_loop>
+ <global_process_coupling>
+ <max_iter>6</max_iter>
+ <convergence_criteria>
+ <!-- convergence criterion for the first process (P) -->
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <!-- convergence criterion for the second process (H) -->
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <!-- convergence criterion for the second process (Synthetica) -->
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <!-- convergence criterion for the second process (Syntheticb) -->
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ </convergence_criteria>
+ </global_process_coupling>
+ <processes>
+ <!-- convergence criterion for hydraulic equation -->
+ <process ref="hc">
+ <nonlinear_solver>basic_picard</nonlinear_solver>
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <time_discretization>
+ <type>BackwardEuler</type>
+ </time_discretization>
+ <time_stepping>
+ <type>FixedTimeStepping</type>
+ <t_initial>0.0</t_initial>
+ <t_end>21000</t_end>
+ <timesteps>
+ <pair>
+ <repeat>210</repeat>
+ <delta_t>100</delta_t>
+ </pair>
+ </timesteps>
+ </time_stepping>
+ </process>
+ <!-- convergence criterion for component transport equation (H) -->
+ <process ref="hc">
+ <nonlinear_solver>basic_picard</nonlinear_solver>
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <time_discretization>
+ <type>BackwardEuler</type>
+ </time_discretization>
+ <time_stepping>
+ <type>FixedTimeStepping</type>
+ <t_initial>0.0</t_initial>
+ <t_end>21000</t_end>
+ <timesteps>
+ <pair>
+ <repeat>210</repeat>
+ <delta_t>100</delta_t>
+ </pair>
+ </timesteps>
+ </time_stepping>
+ </process>
+ <!-- convergence criterion for component transport equation (Synthetica) -->
+ <process ref="hc">
+ <nonlinear_solver>basic_picard</nonlinear_solver>
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <time_discretization>
+ <type>BackwardEuler</type>
+ </time_discretization>
+ <time_stepping>
+ <type>FixedTimeStepping</type>
+ <t_initial>0.0</t_initial>
+ <t_end>21000</t_end>
+ <timesteps>
+ <pair>
+ <repeat>210</repeat>
+ <delta_t>100</delta_t>
+ </pair>
+ </timesteps>
+ </time_stepping>
+ </process>
+ <!-- convergence criterion for component transport equation (Syntheticb) -->
+ <process ref="hc">
+ <nonlinear_solver>basic_picard</nonlinear_solver>
+ <convergence_criterion>
+ <type>DeltaX</type>
+ <norm_type>NORM2</norm_type>
+ <reltol>1e-14</reltol>
+ </convergence_criterion>
+ <time_discretization>
+ <type>BackwardEuler</type>
+ </time_discretization>
+ <time_stepping>
+ <type>FixedTimeStepping</type>
+ <t_initial>0.0</t_initial>
+ <t_end>21000</t_end>
+ <timesteps>
+ <pair>
+ <repeat>210</repeat>
+ <delta_t>100</delta_t>
+ </pair>
+ </timesteps>
+ </time_stepping>
+ </process>
+ </processes>
+ <output>
+ <type>VTK</type>
+ <prefix>1d_isofrac</prefix>
+ <timesteps>
+ <pair>
+ <repeat>5</repeat>
+ <each_steps>42</each_steps>
+ </pair>
+ </timesteps>
+ <variables>
+ <variable>H</variable>
+ <variable>Synthetica</variable>
+ <variable>Syntheticb</variable>
+ <variable>pressure</variable>
+ <variable>darcy_velocity</variable>
+ </variables>
+ </output>
+ </time_loop>
+ <chemical_system chemical_solver="Phreeqc">
+ <database>revised_llnl.dat</database>
+ <solution>
+ <temperature>25</temperature>
+ <pressure>1</pressure>
+ <pe>4</pe>
+ <components>
+ <component>Synthetica</component>
+ <component>Syntheticb</component>
+ </components>
+ </solution>
+ <kinetic_reactants>
+ <kinetic_reactant>
+ <name>Productc</name>
+ <initial_amount>1e-6</initial_amount>
+ </kinetic_reactant>
+ </kinetic_reactants>
+ <rates>
+ <rate>
+ <kinetic_reactant>Productc</kinetic_reactant>
+ <expression>
+ <statement>Km = 10</statement>
+ <statement>U = 1e-3</statement>
+ <statement>rate = U * TOT("Synthetica") / (Km + TOT("Syntheticb"))</statement>
+ <statement>moles = - rate * TIME</statement>
+ <statement>save moles</statement>
+ </expression>
+ </rate>
+ </rates>
+ </chemical_system>
+ <parameters>
+ <parameter>
+ <name>kappa</name>
+ <type>Constant</type>
+ <values>1.157e-12</values>
+ </parameter>
+ <parameter>
+ <name>porosity</name>
+ <type>Constant</type>
+ <value>1</value>
+ </parameter>
+ <parameter>
+ <name>rho_fluid</name>
+ <type>Constant</type>
+ <value>1000</value>
+ </parameter>
+ <parameter>
+ <name>retardation</name>
+ <type>Constant</type>
+ <value>1</value>
+ </parameter>
+ <parameter>
+ <name>decay</name>
+ <type>Constant</type>
+ <value>0</value>
+ </parameter>
+ <parameter>
+ <name>p0</name>
+ <type>Constant</type>
+ <value>1</value>
+ </parameter>
+ <parameter>
+ <name>p_upstream</name>
+ <type>Constant</type>
+ <value>1e5</value>
+ </parameter>
+ <parameter>
+ <name>p_downstream_Neumann</name>
+ <type>Constant</type>
+ <value>-1.685e-2</value>
+ </parameter>
+ <parameter>
+ <name>c0_H</name>
+ <type>Constant</type>
+ <!--pH=7-->
+ <value>1e-7</value>
+ </parameter>
+ <parameter>
+ <name>c0_Synthetica</name>
+ <type>Constant</type>
+ <value>0</value>
+ </parameter>
+ <parameter>
+ <name>c0_Syntheticb</name>
+ <type>Constant</type>
+ <value>0</value>
+ </parameter>
+ <parameter>
+ <name>c_H</name>
+ <type>Constant</type>
+ <!--pH=7-->
+ <value>1e-7</value>
+ </parameter>
+ <parameter>
+ <name>c_Synthetica</name>
+ <type>Constant</type>
+ <value>0.5</value>
+ </parameter>
+ <parameter>
+ <name>c_Syntheticb</name>
+ <type>Constant</type>
+ <value>0.5</value>
+ </parameter>
+ </parameters>
+ <process_variables>
+ <process_variable>
+ <name>pressure</name>
+ <components>1</components>
+ <order>1</order>
+ <initial_condition>p0</initial_condition>
+ <boundary_conditions>
+ <boundary_condition>
+ <geometrical_set>geometry</geometrical_set>
+ <geometry>upstream</geometry>
+ <type>Dirichlet</type>
+ <parameter>p_upstream</parameter>
+ </boundary_condition>
+ <boundary_condition>
+ <geometrical_set>geometry</geometrical_set>
+ <geometry>downstream</geometry>
+ <type>Neumann</type>
+ <parameter>p_downstream_Neumann</parameter>
+ </boundary_condition>
+ </boundary_conditions>
+ </process_variable>
+ <process_variable>
+ <name>H</name>
+ <components>1</components>
+ <order>1</order>
+ <initial_condition>c0_H</initial_condition>
+ <boundary_conditions>
+ <boundary_condition>
+ <geometrical_set>geometry</geometrical_set>
+ <geometry>upstream</geometry>
+ <type>Dirichlet</type>
+ <parameter>c_H</parameter>
+ </boundary_condition>
+ </boundary_conditions>
+ </process_variable>
+ <process_variable>
+ <name>Synthetica</name>
+ <components>1</components>
+ <order>1</order>
+ <initial_condition>c0_Synthetica</initial_condition>
+ <boundary_conditions>
+ <boundary_condition>
+ <geometrical_set>geometry</geometrical_set>
+ <geometry>upstream</geometry>
+ <type>Dirichlet</type>
+ <parameter>c_Synthetica</parameter>
+ </boundary_condition>
+ </boundary_conditions>
+ </process_variable>
+ <process_variable>
+ <name>Syntheticb</name>
+ <components>1</components>
+ <order>1</order>
+ <initial_condition>c0_Syntheticb</initial_condition>
+ <boundary_conditions>
+ <boundary_condition>
+ <geometrical_set>geometry</geometrical_set>
+ <geometry>upstream</geometry>
+ <type>Dirichlet</type>
+ <parameter>c_Syntheticb</parameter>
+ </boundary_condition>
+ </boundary_conditions>
+ </process_variable>
+ </process_variables>
+ <nonlinear_solvers>
+ <nonlinear_solver>
+ <name>basic_picard</name>
+ <type>Picard</type>
+ <max_iter>10</max_iter>
+ <linear_solver>general_linear_solver</linear_solver>
+ </nonlinear_solver>
+ </nonlinear_solvers>
+ <linear_solvers>
+ <linear_solver>
+ <name>general_linear_solver</name>
+ <lis>-i cg -p jacobi -tol 1e-16 -maxiter 20000</lis>
+ <eigen>
+ <solver_type>BiCGSTAB</solver_type>
+ <precon_type>ILUT</precon_type>
+ <max_iteration_step>10000</max_iteration_step>
+ <error_tolerance>1e-14</error_tolerance>
+ </eigen>
+ <petsc>
+ <prefix>hc</prefix>
+ <parameters>-hc_ksp_type bcgs -hc_pc_type bjacobi -hc_ksp_rtol 1e-8 -hc_ksp_max_it 20000</parameters>
+ </petsc>
+ </linear_solver>
+ </linear_solvers>
+</OpenGeoSysProject>
diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/KineticReactant/1d_isofrac.vtu b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/KineticReactant/1d_isofrac.vtu
new file mode 100644
index 0000000000000000000000000000000000000000..ea2d746aaabe867ef555d756f561bae3f8374658
--- /dev/null
+++ b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/KineticReactant/1d_isofrac.vtu
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:20c34baaa7dca4b331a8c4a8a1f9b4f04c47e7fe7b39118ff6be612edba3d78d
+size 15212
diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/KineticReactant/1d_isofrac_pcs_3_ts_126_t_12600.000000_expected.vtu b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/KineticReactant/1d_isofrac_pcs_3_ts_126_t_12600.000000_expected.vtu
new file mode 100644
index 0000000000000000000000000000000000000000..5ee9b878a679ce7ed133c81da8487be7a9636541
--- /dev/null
+++ b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/KineticReactant/1d_isofrac_pcs_3_ts_126_t_12600.000000_expected.vtu
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:20f88d0c2944c96400faf5632c5047cf3adbd05567f1174534dcdf01b8b400fe
+size 13290
diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/KineticReactant/1d_isofrac_pcs_3_ts_168_t_16800.000000_expected.vtu b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/KineticReactant/1d_isofrac_pcs_3_ts_168_t_16800.000000_expected.vtu
new file mode 100644
index 0000000000000000000000000000000000000000..4e71f815d8a965cefccf8412b99361b37c7bd4bf
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+++ b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/KineticReactant/1d_isofrac_pcs_3_ts_168_t_16800.000000_expected.vtu
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:bcc3fb0e16cd83f3d481355883f8c462ad8298524a34aae75140d4acb512fb76
+size 13358
diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/KineticReactant/1d_isofrac_pcs_3_ts_210_t_21000.000000_expected.vtu b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/KineticReactant/1d_isofrac_pcs_3_ts_210_t_21000.000000_expected.vtu
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index 0000000000000000000000000000000000000000..b56011225f41ce029a7595261da367498420bf20
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@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:fa28c23d46ab3d4d5ffb3474b1e737898df91934b2e9b0315131aaea01e006ce
+size 13405
diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/KineticReactant/1d_isofrac_pcs_3_ts_42_t_4200.000000_expected.vtu b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/KineticReactant/1d_isofrac_pcs_3_ts_42_t_4200.000000_expected.vtu
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+version https://git-lfs.github.com/spec/v1
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+size 12650
diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/KineticReactant/1d_isofrac_pcs_3_ts_84_t_8400.000000_expected.vtu b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/KineticReactant/1d_isofrac_pcs_3_ts_84_t_8400.000000_expected.vtu
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+version https://git-lfs.github.com/spec/v1
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diff --git a/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/KineticReactant/revised_llnl.dat b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/KineticReactant/revised_llnl.dat
new file mode 100755
index 0000000000000000000000000000000000000000..d313f803f7e58be7c6cc3e6c6a4e56aca12e2a14
--- /dev/null
+++ b/Tests/Data/Parabolic/ComponentTransport/ReactiveTransport/KineticReactant/revised_llnl.dat
@@ -0,0 +1,19255 @@
+#Revised original llnl.dat file. Added two custom synthetic solution
+#species (synthetica and syntheticb) and one associated mineral
+#precipitate (productc).
+# $Id: llnl.dat 4023 2010-02-09 21:02:42Z dlpark $
+#Data are from 'thermo.com.V8.R6.230' prepared by Jim Johnson at
+#Lawrence Livermore National Laboratory, in Geochemist's Workbench
+#format. Converted to Phreeqc format by Greg Anderson with help from
+#David Parkhurst. A few organic species have been omitted.
+
+#Delta H of reaction calculated from Delta H of formations given in
+#thermo.com.V8.R6.230 (8 Mar 2000).
+
+#Note that species have various valid temperature ranges, noted in
+#the Range parameter. However, Phreeqc at present makes no use of
+#this parameter, so it is the user's responsibility to remain in the
+#valid temperature range for all the data used.
+
+#This version is relatively untested. Kindly send comments or
+#corrections to Greg Anderson at greg@geology.utoronto.ca.
+
+LLNL_AQUEOUS_MODEL_PARAMETERS
+-temperatures
+ 0.0100 25.0000 60.0000 100.0000
+ 150.0000 200.0000 250.0000 300.0000
+#debye huckel a (adh)
+-dh_a
+ 0.4939 0.5114 0.5465 0.5995
+ 0.6855 0.7994 0.9593 1.2180
+#debye huckel b (bdh)
+-dh_b
+ 0.3253 0.3288 0.3346 0.3421
+ 0.3525 0.3639 0.3766 0.3925
+-bdot
+ 0.0374 0.0410 0.0438 0.0460
+ 0.0470 0.0470 0.0340 0.0000
+#cco2 (coefficients for the Drummond (1981) polynomial)
+-co2_coefs
+ -1.0312 0.0012806
+ 255.9 0.4445
+ -0.001606
+NAMED_EXPRESSIONS
+#
+# formation of O2 from H2O
+# 2H2O = O2 + 4H+ + 4e-
+#
+ Log_K_O2
+ log_k -85.9951
+ -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2
+# Enthalpy of formation: -2.9 kcal/mol
+ -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45
+# Range: 0-300
+
+SOLUTION_MASTER_SPECIES
+Synthetica Synthetica+ 0.0 Synthetica 55
+Syntheticb Syntheticb- 0.0 Syntheticb 55
+
+SOLUTION_SPECIES
+Synthetica+ = Synthetica+
+log_k 0.0
+Syntheticb- = Syntheticb-
+log_k 0.0
+
+PHASES
+Productc
+SyntheticaSyntheticb = Synthetica+ + Syntheticb-
+log_k -5
+
+SOLUTION_MASTER_SPECIES
+
+#element species alk gfw_formula element_gfw
+
+Acetate HAcetate 0.0 Acetate 59.
+Ag Ag+ 0.0 Ag 107.8682
+Ag(1) Ag+ 0 Ag
+Ag(2) Ag+2 0 Ag
+Al Al+3 0.0 Al 26.9815
+Alkalinity HCO3- 1.0 Ca0.5(CO3)0.5 50.05
+Am Am+3 0.0 Am 243.0000
+Am(+2) Am+2 0.0 Am
+Am(+3) Am+3 0.0 Am
+Am(+4) Am+4 0.0 Am
+Am(+5) AmO2+ 0.0 Am
+Am(+6) AmO2+2 0.0 Am
+Ar Ar 0.0 Ar 39.948
+As H2AsO4- 0.0 As 74.9216
+As(-3) AsH3 0.0 As
+As(+3) H2AsO3- 0.0 As
+As(+5) H2AsO4- 0.0 As
+Au Au+ 0.0 Au 196.9665
+Au(+1) Au+ 0.0 Au
+Au(+3) Au+3 0.0 Au
+#B H3BO3 0.0 B 10.811
+B B(OH)3 0.0 B 10.811
+B(3) B(OH)3 0 B
+B(-5) BH4- 0 B
+Ba Ba+2 0.0 Ba 137.3270
+Be Be+2 0.0 Be 9.0122
+Br Br- 0.0 Br 79.904
+Br(-03) Br3- 0 Br
+Br(-1) Br- 0 Br
+Br(0) Br2 0 Br
+Br(1) BrO- 0 Br
+Br(5) BrO3- 0 Br
+Br(7) BrO4- 0 Br
+C(-4) CH4 0.0 CH4
+C(-3) C2H6 0.0 C2H6
+C(-2) C2H4 0.0 C2H4
+C HCO3- 1.0 HCO3 12.0110
+C(+2) CO 0 C
+C(+4) HCO3- 1.0 HCO3
+Ca Ca+2 0.0 Ca 40.078
+Cyanide Cyanide- 1.0 CN 26.
+Cd Cd+2 0.0 Cd 112.411
+Ce Ce+3 0.0 Ce 140.115
+Ce(+2) Ce+2 0.0 Ce
+Ce(+3) Ce+3 0.0 Ce
+Ce(+4) Ce+4 0.0 Ce
+Cl Cl- 0.0 Cl 35.4527
+Cl(-1) Cl- 0 Cl
+Cl(1) ClO- 0 Cl
+Cl(3) ClO2- 0 Cl
+Cl(5) ClO3- 0 Cl
+Cl(7) ClO4- 0 Cl
+Co Co+2 0.0 Co 58.9332
+Co(+2) Co+2 0.0 Co
+Co(+3) Co+3 0.0 Co
+Cr CrO4-2 0.0 CrO4-2 51.9961
+Cr(+2) Cr+2 0.0 Cr
+Cr(+3) Cr+3 0.0 Cr
+Cr(+5) CrO4-3 0.0 Cr
+Cr(+6) CrO4-2 0.0 Cr
+Cs Cs+ 0.0 Cs 132.9054
+Cu Cu+2 0.0 Cu 63.546
+Cu(+1) Cu+1 0.0 Cu
+Cu(+2) Cu+2 0.0 Cu
+Dy Dy+3 0.0 Dy 162.50
+Dy(+2) Dy+2 0.0 Dy
+Dy(+3) Dy+3 0.0 Dy
+E e- 0.0 0.0 0.0
+Er Er+3 0.0 Er 167.26
+Er(+2) Er+2 0.0 Er
+Er(+3) Er+3 0.0 Er
+Ethylene Ethylene 0.0 Ethylene 28.0536
+Eu Eu+3 0.0 Eu 151.965
+Eu(+2) Eu+2 0.0 Eu
+Eu(+3) Eu+3 0.0 Eu
+F F- 0.0 F 18.9984
+Fe Fe+2 0.0 Fe 55.847
+Fe(+2) Fe+2 0.0 Fe
+Fe(+3) Fe+3 -2.0 Fe
+Ga Ga+3 0.0 Ga 69.723
+Gd Gd+3 0.0 Gd 157.25
+Gd(+2) Gd+2 0.0 Gd
+Gd(+3) Gd+3 0.0 Gd
+H H+ -1. H 1.0079
+H(0) H2 0.0 H
+H(+1) H+ -1. 0.0
+He He 0.0 He 4.0026
+He(0) He 0.0 He
+Hf Hf+4 0.0 Hf 178.49
+Hg Hg+2 0.0 Hg 200.59
+Hg(+1) Hg2+2 0.0 Hg
+Hg(+2) Hg+2 0.0 Hg
+Ho Ho+3 0.0 Ho 164.9303
+Ho(+2) Ho+2 0.0 Ho
+Ho(+3) Ho+3 0.0 Ho
+I I- 0.0 I 126.9045
+I(-03) I3- 0 I
+I(-1) I- 0.0 I
+I(+1) IO- 0.0 I
+I(+5) IO3- 0.0 I
+I(+7) IO4- 0.0 I
+In In+3 0.0 In 114.82
+K K+ 0.0 K 39.0983
+Kr Kr 0.0 Kr 83.80
+Kr(0) Kr 0.0 Kr
+La La+3 0.0 La 138.9055
+La(2) La+2 0 La
+La(3) La+3 0 La
+Li Li+ 0.0 Li 6.9410
+Lu Lu+3 0.0 Lu 174.967
+Mg Mg+2 0.0 Mg 24.305
+Mn Mn+2 0.0 Mn 54.938
+Mn(+2) Mn+2 0.0 Mn
+Mn(+3) Mn+3 0.0 Mn
+Mn(+6) MnO4-2 0 Mn
+Mn(+7) MnO4- 0 Mn
+Mo MoO4-2 0.0 Mo 95.94
+N NH3 1.0 N 14.0067
+N(-3) NH3 1.0 N
+N(-03) N3- 0.0 N
+N(0) N2 0.0 N
+N(+3) NO2- 0.0 N
+N(+5) NO3- 0.0 N
+Na Na+ 0.0 Na 22.9898
+Nd Nd+3 0.0 Nd 144.24
+Nd(+2) Nd+2 0.0 Nd
+Nd(+3) Nd+3 0.0 Nd
+Ne Ne 0.0 Ne 20.1797
+#Ne(0) Ne 0.0 Ne
+Ni Ni+2 0.0 Ni 58.69
+Np Np+4 0.0 Np 237.048
+Np(+3) Np+3 0.0 Np
+Np(+4) Np+4 0.0 Np
+Np(+5) NpO2+ 0.0 Np
+Np(+6) NpO2+2 0.0 Np
+O H2O 0.0 O 15.994
+O(-2) H2O 0.0 0.0
+O(0) O2 0.0 O
+O_phthalate O_phthalate-2 0 1 1
+P HPO4-2 2.0 P 30.9738
+P(-3) PH4+ 0 P
+P(5) HPO4-2 2.0 P
+Pb Pb+2 0.0 Pb 207.20
+Pb(+2) Pb+2 0.0 Pb
+Pb(+4) Pb+4 0.0 Pb
+Pd Pd+2 0.0 Pd 106.42
+Pm Pm+3 0.0 Pm 147.00
+Pm(+2) Pm+2 0.0 Pm
+Pm(+3) Pm+3 0.0 Pm
+Pr Pr+3 0.0 Pr 140.9076
+Pr(+2) Pr+2 0.0 Pr
+Pr(+3) Pr+3 0.0 Pr
+Pu Pu+4 0.0 Pu 244.00
+Pu(+3) Pu+3 0.0 Pu
+Pu(+4) Pu+4 0.0 Pu
+Pu(+5) PuO2+ 0.0 Pu
+Pu(+6) PuO2+2 0.0 Pu
+Ra Ra+2 0.0 Ra 226.025
+Rb Rb+ 0.0 Rb 85.4678
+Re ReO4- 0.0 Re 186.207
+Rn Rn 0.0 Rn 222.00
+Ru RuO4-2 0.0 Ru 101.07
+Ru(+2) Ru+2 0.0 Ru
+Ru(+3) Ru+3 0.0 Ru
+Ru(+4) Ru(OH)2+2 0.0 Ru
+Ru(+6) RuO4-2 0.0 Ru
+Ru(+7) RuO4- 0.0 Ru
+Ru(+8) RuO4 0.0 Ru
+S SO4-2 0.0 SO4 32.066
+S(-2) HS- 1.0 S
+S(+2) S2O3-2 0.0 S
+S(+3) S2O4-2 0.0 S
+S(+4) SO3-2 0.0 S
+S(+5) S2O5-2 0.0 S
+S(+6) SO4-2 0.0 SO4
+S(+7) S2O8-2 0.0 S
+S(+8) HSO5- 0.0 S
+Sb Sb(OH)3 0.0 Sb 121.75
+Sc Sc+3 0.0 Sc 44.9559
+Se SeO3-2 0.0 Se 78.96
+Se(-2) HSe- 0.0 Se
+Se(+4) SeO3-2 0.0 Se
+Se(+6) SeO4-2 0.0 Se
+Si SiO2 0.0 SiO2 28.0855
+Sm Sm+3 0.0 Sm 150.36
+Sm(+2) Sm+2 0.0 Sm
+Sm(+3) Sm+3 0.0 Sm
+Sn Sn+2 0.0 Sn 118.71
+Sn(+2) Sn+2 0.0 Sn
+Sn(+4) Sn+4 0.0 Sn
+Sr Sr+2 0.0 Sr 87.62
+Tb Tb+3 0.0 Tb 158.9253
+Tb(+2) Tb+2 0.0 Tb
+Tb(+3) Tb+3 0.0 Tb
+Tc TcO4- 0.0 Tc 98.00
+Tc(+3) Tc+3 0.0 Tc
+Tc(+4) TcO+2 0.0 Tc
+Tc(+5) TcO4-3 0.0 Tc
+Tc(+6) TcO4-2 0.0 Tc
+Tc(+7) TcO4- 0.0 Tc
+Thiocyanate Thiocyanate- 0.0 SCN 58.
+Th Th+4 0.0 Th 232.0381
+Ti Ti(OH)4 0.0 Ti 47.88
+Tl Tl+ 0.0 Tl 204.3833
+Tl(+1) Tl+ 0.0 Tl
+Tl(+3) Tl+3 0.0 Tl
+Tm Tm+3 0.0 Tm 168.9342
+Tm(+2) Tm+2 0.0 Tm
+Tm(+3) Tm+3 0.0 Tm
+U UO2+2 0.0 U 238.0289
+U(+3) U+3 0.0 U
+U(+4) U+4 0.0 U
+U(+5) UO2+ 0.0 U
+U(+6) UO2+2 0.0 U
+V VO+2 0.0 V 50.9415
+V(+3) V+3 0.0 V
+V(+4) VO+2 0.0 V
+V(+5) VO2+ 0.0 V
+W WO4-2 0.0 W 183.85
+Xe Xe 0.0 Xe 131.29
+Xe(0) Xe 0.0 Xe
+Y Y+3 0.0 Y 88.9059
+Yb Yb+3 0.0 Yb 173.04
+Yb(+2) Yb+2 0.0 Yb
+Yb(+3) Yb+3 0.0 Yb
+Zn Zn+2 0.0 Zn 65.39
+Zr Zr(OH)2+2 0.0 Zr 91.224
+
+SOLUTION_SPECIES
+
+HAcetate = HAcetate
+ -llnl_gamma 3.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction HAcetate
+# Enthalpy of formation: -116.1 kcal/mol
+Ag+ = Ag+
+ -llnl_gamma 2.5000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ag+
+# Enthalpy of formation: 25.275 kcal/mol
+Al+3 = Al+3
+ -llnl_gamma 9.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Al+3
+# Enthalpy of formation: -128.681 kcal/mol
+Am+3 = Am+3
+ -llnl_gamma 5.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Am+3
+# Enthalpy of formation: -616.7 kJ/mol
+Ar = Ar
+ -llnl_gamma 3.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ar
+# Enthalpy of formation: -2.87 kcal/mol
+Au+ = Au+
+ -llnl_gamma 4.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Au+
+# Enthalpy of formation: 47.58 kcal/mol
+B(OH)3 = B(OH)3
+ -llnl_gamma 3.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction B(OH)3
+# Enthalpy of formation: -256.82 kcal/mol
+Ba+2 = Ba+2
+ -llnl_gamma 5.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2
+# Enthalpy of formation: -128.5 kcal/mol
+Be+2 = Be+2
+ -llnl_gamma 8.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Be+2
+# Enthalpy of formation: -91.5 kcal/mol
+Br- = Br-
+ -llnl_gamma 3.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Br-
+# Enthalpy of formation: -29.04 kcal/mol
+Ca+2 = Ca+2
+ -llnl_gamma 6.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ca+2
+# Enthalpy of formation: -129.8 kcal/mol
+Cd+2 = Cd+2
+ -llnl_gamma 5.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2
+# Enthalpy of formation: -18.14 kcal/mol
+Ce+3 = Ce+3
+ -llnl_gamma 9.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3
+# Enthalpy of formation: -167.4 kcal/mol
+Cl- = Cl-
+ -llnl_gamma 3.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cl-
+# Enthalpy of formation: -39.933 kcal/mol
+Co+2 = Co+2
+ -llnl_gamma 6.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Co+2
+# Enthalpy of formation: -13.9 kcal/mol
+CrO4-2 = CrO4-2
+ -llnl_gamma 4.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction CrO4-2
+# Enthalpy of formation: -210.6 kcal/mol
+Cs+ = Cs+
+ -llnl_gamma 2.5000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cs+
+# Enthalpy of formation: -61.67 kcal/mol
+Cu+2 = Cu+2
+ -llnl_gamma 6.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cu+2
+# Enthalpy of formation: 15.7 kcal/mol
+Dy+3 = Dy+3
+ -llnl_gamma 5.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Dy+3
+# Enthalpy of formation: -166.5 kcal/mol
+e- = e-
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction e-
+# Enthalpy of formation: -0 kJ/mol
+Er+3 = Er+3
+ -llnl_gamma 5.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Er+3
+# Enthalpy of formation: -168.5 kcal/mol
+Ethylene = Ethylene
+ -llnl_gamma 3.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ethylene
+# Enthalpy of formation: 8.57 kcal/mol
+Eu+3 = Eu+3
+ -llnl_gamma 5.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Eu+3
+# Enthalpy of formation: -144.7 kcal/mol
+F- = F-
+ -llnl_gamma 3.5000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction F-
+# Enthalpy of formation: -80.15 kcal/mol
+Fe+2 = Fe+2
+ -llnl_gamma 6.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Fe+2
+# Enthalpy of formation: -22.05 kcal/mol
+Ga+3 = Ga+3
+ -llnl_gamma 5.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ga+3
+# Enthalpy of formation: -50.6 kcal/mol
+Gd+3 = Gd+3
+ -llnl_gamma 5.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Gd+3
+# Enthalpy of formation: -164.2 kcal/mol
+H+ = H+
+ -llnl_gamma 9.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction H+
+# Enthalpy of formation: -0 kJ/mol
+He = He
+ -llnl_gamma 3.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction He
+# Enthalpy of formation: -0.15 kcal/mol
+H2AsO4- = H2AsO4-
+ -llnl_gamma 4.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2AsO4-
+# Enthalpy of formation: -217.39 kcal/mol
+HCO3- = HCO3-
+ -llnl_gamma 4.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction HCO3-
+# Enthalpy of formation: -164.898 kcal/mol
+HPO4-2 = HPO4-2
+ -llnl_gamma 4.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction HPO4-2
+# Enthalpy of formation: -308.815 kcal/mol
+Hf+4 = Hf+4
+ log_k 0
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Hf+4
+# Enthalpy of formation: -0 kcal/mol
+Hg+2 = Hg+2
+ -llnl_gamma 5.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Hg+2
+# Enthalpy of formation: 40.67 kcal/mol
+Ho+3 = Ho+3
+ -llnl_gamma 5.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ho+3
+# Enthalpy of formation: -169 kcal/mol
+I- = I-
+ -llnl_gamma 3.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction I-
+# Enthalpy of formation: -13.6 kcal/mol
+In+3 = In+3
+ -llnl_gamma 9.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction In+3
+# Enthalpy of formation: -25 kcal/mol
+K+ = K+
+ -llnl_gamma 3.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction K+
+# Enthalpy of formation: -60.27 kcal/mol
+Kr = Kr
+ -llnl_gamma 3.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Kr
+# Enthalpy of formation: -3.65 kcal/mol
+La+3 = La+3
+ -llnl_gamma 9.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction La+3
+# Enthalpy of formation: -169.6 kcal/mol
+Li+ = Li+
+ -llnl_gamma 6.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Li+
+# Enthalpy of formation: -66.552 kcal/mol
+Lu+3 = Lu+3
+ -llnl_gamma 5.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Lu+3
+# Enthalpy of formation: -167.9 kcal/mol
+Mg+2 = Mg+2
+ -llnl_gamma 8.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mg+2
+# Enthalpy of formation: -111.367 kcal/mol
+Mn+2 = Mn+2
+ -llnl_gamma 6.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mn+2
+# Enthalpy of formation: -52.724 kcal/mol
+MoO4-2 = MoO4-2
+ -llnl_gamma 4.5000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction MoO4-2
+# Enthalpy of formation: -238.5 kcal/mol
+NH3 = NH3
+ -llnl_gamma 3.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction NH3
+# Enthalpy of formation: -19.44 kcal/mol
+Na+ = Na+
+ -llnl_gamma 4.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Na+
+# Enthalpy of formation: -57.433 kcal/mol
+Nd+3 = Nd+3
+ -llnl_gamma 9.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Nd+3
+# Enthalpy of formation: -166.5 kcal/mol
+Ne = Ne
+ -llnl_gamma 3.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ne
+# Enthalpy of formation: -0.87 kcal/mol
+Ni+2 = Ni+2
+ -llnl_gamma 6.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ni+2
+# Enthalpy of formation: -12.9 kcal/mol
+Np+4 = Np+4
+ -llnl_gamma 5.5000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Np+4
+# Enthalpy of formation: -556.001 kJ/mol
+H2O = H2O
+ -llnl_gamma 3.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2O
+# Enthalpy of formation: -68.317 kcal/mol
+O_phthalate-2 = O_phthalate-2
+ -llnl_gamma 4.0000
+ log_k 0
+ -delta_H 0 # Not possible to calculate enthalpy of reaction O_phthalate-2
+# Enthalpy of formation: -0 kcal/mol
+Pb+2 = Pb+2
+ -llnl_gamma 4.5000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2
+# Enthalpy of formation: 0.22 kcal/mol
+Pd+2 = Pd+2
+ -llnl_gamma 4.5000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pd+2
+# Enthalpy of formation: 42.08 kcal/mol
+Pm+3 = Pm+3
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pm+3
+# Enthalpy of formation: -688 kJ/mol
+Pr+3 = Pr+3
+ -llnl_gamma 9.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pr+3
+# Enthalpy of formation: -168.8 kcal/mol
+Pu+4 = Pu+4
+ -llnl_gamma 5.5000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pu+4
+# Enthalpy of formation: -535.893 kJ/mol
+Ra+2 = Ra+2
+ -llnl_gamma 5.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ra+2
+# Enthalpy of formation: -126.1 kcal/mol
+Rb+ = Rb+
+ -llnl_gamma 2.5000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rb+
+# Enthalpy of formation: -60.02 kcal/mol
+ReO4- = ReO4-
+ -llnl_gamma 4.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction ReO4-
+# Enthalpy of formation: -188.2 kcal/mol
+Rn = Rn
+ -llnl_gamma 3.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rn
+# Enthalpy of formation: -5 kcal/mol
+RuO4-2 = RuO4-2
+ -llnl_gamma 4.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction RuO4-2
+# Enthalpy of formation: -457.075 kJ/mol
+SO4-2 = SO4-2
+ -llnl_gamma 4.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction SO4-2
+# Enthalpy of formation: -217.4 kcal/mol
+Sb(OH)3 = Sb(OH)3
+ -llnl_gamma 3.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sb(OH)3
+# Enthalpy of formation: -773.789 kJ/mol
+Sc+3 = Sc+3
+ -llnl_gamma 9.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sc+3
+# Enthalpy of formation: -146.8 kcal/mol
+SeO3-2 = SeO3-2
+ -llnl_gamma 4.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction SeO3-2
+# Enthalpy of formation: -121.7 kcal/mol
+SiO2 = SiO2
+ -llnl_gamma 3.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction SiO2
+# Enthalpy of formation: -209.775 kcal/mol
+Sm+3 = Sm+3
+ -llnl_gamma 9.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sm+3
+# Enthalpy of formation: -165.2 kcal/mol
+Sn+2 = Sn+2
+ -llnl_gamma 6.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sn+2
+# Enthalpy of formation: -2.1 kcal/mol
+Sr+2 = Sr+2
+ -llnl_gamma 5.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2
+# Enthalpy of formation: -131.67 kcal/mol
+Tb+3 = Tb+3
+ -llnl_gamma 5.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tb+3
+# Enthalpy of formation: -166.9 kcal/mol
+TcO4- = TcO4-
+ -llnl_gamma 4.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction TcO4-
+# Enthalpy of formation: -716.269 kJ/mol
+Th+4 = Th+4
+ -llnl_gamma 11.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Th+4
+# Enthalpy of formation: -183.8 kcal/mol
+Ti(OH)4 = Ti(OH)4
+ -llnl_gamma 3.0000
+ log_k 0
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(OH)4
+# Enthalpy of formation: -0 kcal/mol
+Tl+ = Tl+
+ -llnl_gamma 2.5000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tl+
+# Enthalpy of formation: 1.28 kcal/mol
+Tm+3 = Tm+3
+ -llnl_gamma 5.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tm+3
+# Enthalpy of formation: -168.5 kcal/mol
+UO2+2 = UO2+2
+ -llnl_gamma 4.5000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction UO2+2
+# Enthalpy of formation: -1019 kJ/mol
+VO+2 = VO+2
+ -llnl_gamma 4.5000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction VO+2
+# Enthalpy of formation: -116.3 kcal/mol
+WO4-2 = WO4-2
+ -llnl_gamma 5.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction WO4-2
+# Enthalpy of formation: -257.1 kcal/mol
+Xe = Xe
+ -llnl_gamma 3.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Xe
+# Enthalpy of formation: -4.51 kcal/mol
+Y+3 = Y+3
+ -llnl_gamma 9.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Y+3
+# Enthalpy of formation: -170.9 kcal/mol
+Yb+3 = Yb+3
+ -llnl_gamma 5.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Yb+3
+# Enthalpy of formation: -160.3 kcal/mol
+Zn+2 = Zn+2
+ -llnl_gamma 6.0000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zn+2
+# Enthalpy of formation: -36.66 kcal/mol
+Zr(OH)2+2 = Zr(OH)2+2
+ -llnl_gamma 4.5000
+ log_k 0
+ -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zr(OH)2+2
+# Enthalpy of formation: -260.717 kcal/mol
+
+2H2O = O2 + 4H+ + 4e-
+ -CO2_llnl_gamma
+ log_k -85.9951
+ -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2
+# Enthalpy of formation: -2.9 kcal/mol
+ -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45
+# Range: 0-300
+
+ 1.0000 SO4-- + 1.0000 H+ = HS- +2.0000 O2
+ -llnl_gamma 3.5
+ log_k -138.3169
+ -delta_H 869.226 kJ/mol # Calculated enthalpy of reaction HS-
+# Enthalpy of formation: -3.85 kcal/mol
+ -analytic 2.6251e+001 3.9525e-002 -4.5443e+004 -1.1107e+001 3.1843e+005
+# -Range: 0-300
+
+ .5000 O2 + 2.0000 HS- = S2-- + H2O
+#2 HS- = S2-- +2 H+ + 2e-
+ -llnl_gamma 4.0
+ log_k 33.2673
+ -delta_H 0 # Not possible to calculate enthalpy of reaction S2-2
+# Enthalpy of formation: -0 kcal/mol
+ -analytic 0.21730E+02 -0.12307E-02 0.10098E+05 -0.88813E+01 0.15757E+03
+ -mass_balance S(-2)2
+# -Range: 0-300
+# -add_logk Log_K_O2 0.5
+
+2.0000 H+ + 2.0000 SO3-- = S2O3-- + O2 + H2O
+ -llnl_gamma 4.0
+ log_k -40.2906
+ -delta_H 0 # Not possible to calculate enthalpy of reaction S2O3-2
+# Enthalpy of formation: -0 kcal/mol
+ -analytic 0.77679E+02 0.65761E-01 -0.15438E+05 -0.34651E+02 -0.24092E+03
+# -Range: 0-300
+
+ 1.0000 H+ + 1.0000 Ag+ + 0.2500 O2 = Ag++ +0.5000 H2O
+ -llnl_gamma 4.5
+ log_k -12.1244
+ -delta_H 22.9764 kJ/mol # Calculated enthalpy of reaction Ag+2
+# Enthalpy of formation: 64.2 kcal/mol
+ -analytic -4.7312e+001 -1.5239e-002 -4.1954e+002 1.6622e+001 -6.5328e+000
+# -Range: 0-300
+
+ 1.0000 Am+++ + 0.5000 H2O = Am++ +1.0000 H+ +0.2500 O2
+ -llnl_gamma 4.5
+ log_k -60.3792
+ -delta_H 401.953 kJ/mol # Calculated enthalpy of reaction Am+2
+# Enthalpy of formation: -354.633 kJ/mol
+ -analytic 1.4922e+001 3.5993e-003 -2.0987e+004 -2.4146e+000 -3.2749e+002
+# -Range: 0-300
+
+ 1.0000 H+ + 1.0000 Am+++ + 0.2500 O2 = Am++++ +0.5000 H2O
+ -llnl_gamma 5.5
+ log_k -22.7073
+ -delta_H 70.8142 kJ/mol # Calculated enthalpy of reaction Am+4
+# Enthalpy of formation: -406 kJ/mol
+ -analytic -1.7460e+001 -2.2336e-003 -3.5139e+003 2.9102e+000 -5.4826e+001
+# -Range: 0-300
+
+ 1.0000 H2O + 1.0000 Am+++ + 0.5000 O2 = AmO2+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -15.384
+ -delta_H 104.345 kJ/mol # Calculated enthalpy of reaction AmO2+
+# Enthalpy of formation: -804.26 kJ/mol
+ -analytic 1.4110e+001 6.9728e-003 -4.2098e+003 -6.0936e+000 -2.1192e+005
+# -Range: 0-300
+
+ 1.0000 Am+++ + 0.7500 O2 + 0.5000 H2O = AmO2++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -20.862
+ -delta_H 117.959 kJ/mol # Calculated enthalpy of reaction AmO2+2
+# Enthalpy of formation: -650.76 kJ/mol
+ -analytic 5.7163e+001 4.0278e-003 -8.4633e+003 -2.0550e+001 -1.3208e+002
+# -Range: 0-300
+
+ 1.0000 H2AsO4- + 1.0000 H+ = AsH3 +2.0000 O2
+ -llnl_gamma 3.0
+ log_k -155.1907
+ -delta_H 931.183 kJ/mol # Calculated enthalpy of reaction AsH3
+# Enthalpy of formation: 10.968 kcal/mol
+ -analytic 2.8310e+002 9.6961e-002 -5.4830e+004 -1.1449e+002 -9.3119e+002
+# -Range: 0-200
+
+ 2.0000 H+ + 1.0000 Au+ + 0.5000 O2 = Au+++ +1.0000 H2O
+ -llnl_gamma 5.0
+ log_k -4.3506
+ -delta_H -73.2911 kJ/mol # Calculated enthalpy of reaction Au+3
+# Enthalpy of formation: 96.93 kcal/mol
+ -analytic -6.8661e+001 -2.6838e-002 4.4549e+003 2.3178e+001 6.9534e+001
+# -Range: 0-300
+
+ 1.0000 H2O + 1.0000 B(OH)3 = BH4- +2.0000 O2 +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -237.1028
+ -delta_H 1384.24 kJ/mol # Calculated enthalpy of reaction BH4-
+# Enthalpy of formation: 48.131 kJ/mol
+ -analytic -7.4930e+001 -7.2794e-003 -6.9168e+004 2.9105e+001 -1.0793e+003
+# -Range: 0-300
+
+ 3.0000 Br- + 2.0000 H+ + 0.5000 O2 = Br3- +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k +7.0696
+ -delta_H -45.6767 kJ/mol # Calculated enthalpy of reaction Br3-
+# Enthalpy of formation: -31.17 kcal/mol
+ -analytic 1.4899e+002 6.4017e-002 -3.3831e+002 -6.4596e+001 -5.3232e+000
+# -Range: 0-300
+
+ 1.0000 Br- + 0.5000 O2 = BrO-
+ -llnl_gamma 4.0
+ log_k -10.9167
+ -delta_H 33.4302 kJ/mol # Calculated enthalpy of reaction BrO-
+# Enthalpy of formation: -22.5 kcal/mol
+ -analytic 5.4335e+001 1.9509e-003 -4.2860e+003 -2.0799e+001 -6.6896e+001
+# -Range: 0-300
+
+ 1.5000 O2 + 1.0000 Br- = BrO3-
+ -llnl_gamma 3.5
+ log_k -17.1443
+ -delta_H 72.6342 kJ/mol # Calculated enthalpy of reaction BrO3-
+# Enthalpy of formation: -16.03 kcal/mol
+ -analytic 3.7156e+001 -4.7855e-003 -4.6208e+003 -1.4136e+001 -2.1385e+005
+# -Range: 0-300
+
+ 2.0000 O2 + 1.0000 Br- = BrO4-
+ -llnl_gamma 4.0
+ log_k -33.104
+ -delta_H 158.741 kJ/mol # Calculated enthalpy of reaction BrO4-
+# Enthalpy of formation: 3.1 kcal/mol
+ -analytic 8.1393e+001 -2.3409e-003 -1.2290e+004 -2.9336e+001 -1.9180e+002
+# -Range: 0-300
+
+# 1.0000 NH3 + 1.0000 HCO3- = CN- +2.0000 H2O +0.5000 O2
+# -llnl_gamma 3.0
+# log_k -56.0505
+# -delta_H 344.151 kJ/mol # Calculated enthalpy of reaction CN-
+# # Enthalpy of formation: 36 kcal/mol
+# -analytic -1.1174e+001 3.8167e-003 -1.7063e+004 4.5349e+000 -2.6625e+002
+# # -Range: 0-300
+
+Cyanide- = Cyanide-
+ log_k 0
+
+ H+ + HCO3- + H2O = CH4 + 2.0000 O2
+ -llnl_gamma 3.0
+ log_k -144.1412
+ -delta_H 863.599 kJ/mol # Calculated enthalpy of reaction CH4
+# Enthalpy of formation: -21.01 kcal/mol
+ -analytic -0.41698E+02 0.36584E-01 -0.40675E+05 0.93479E+01 -0.63468E+03
+# -Range: 0-300
+
+ 2.0000 H+ + 2.0000 HCO3- + H2O = C2H6 + 3.5000 O2
+ -llnl_gamma 3.0
+ log_k -228.6072
+ -delta_H 0 # Not possible to calculate enthalpy of reaction C2H6
+# Enthalpy of formation: -0 kcal/mol
+ -analytic 0.10777E+02 0.72105E-01 -0.67489E+05 -0.13915E+02 -0.10531E+04
+# -Range: 0-300
+
+ 2.000 H+ + 2.0000 HCO3- = C2H4 + 3.0000 O2
+ -llnl_gamma 3.0
+ log_k -254.5034
+ -delta_H 1446.6 kJ/mol # Calculated enthalpy of reaction C2H4
+# Enthalpy of formation: 24.65 kcal/mol
+ -analytic -0.30329E+02 0.71187E-01 -0.73140E+05 0.00000E+00 0.00000E+00
+# -Range: 0-300
+
+ 1.0000 HCO3- + 1.0000 H+ = CO +1.0000 H2O +0.5000 O2
+ -llnl_gamma 3.0
+ log_k -41.7002
+ -delta_H 277.069 kJ/mol # Calculated enthalpy of reaction CO
+# Enthalpy of formation: -28.91 kcal/mol
+ -analytic 1.0028e+002 4.6877e-002 -1.8062e+004 -4.0263e+001 3.8031e+005
+# -Range: 0-300
+
+ 1.0000 Ce+++ + 0.5000 H2O = Ce++ +1.0000 H+ +0.2500 O2
+ -llnl_gamma 4.5
+ log_k -83.6754
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2
+# Enthalpy of formation: -0 kcal/mol
+
+ 1.0000 H+ + 1.0000 Ce+++ + 0.2500 O2 = Ce++++ +0.5000 H2O
+ -llnl_gamma 5.5
+ log_k -7.9154
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+4
+# Enthalpy of formation: -0 kcal/mol
+
+ 1.0000 Cl- + 0.5000 O2 = ClO-
+ -llnl_gamma 4.0
+ log_k -15.1014
+ -delta_H 66.0361 kJ/mol # Calculated enthalpy of reaction ClO-
+# Enthalpy of formation: -25.6 kcal/mol
+ -analytic 6.1314e+001 3.4812e-003 -6.0952e+003 -2.3043e+001 -9.5128e+001
+# -Range: 0-300
+
+ 1.0000 O2 + 1.0000 Cl- = ClO2-
+ -llnl_gamma 4.0
+ log_k -23.108
+ -delta_H 112.688 kJ/mol # Calculated enthalpy of reaction ClO2-
+# Enthalpy of formation: -15.9 kcal/mol
+ -analytic 3.3638e+000 -6.1675e-003 -4.9726e+003 -2.0467e+000 -2.5769e+005
+# -Range: 0-300
+
+ 1.5000 O2 + 1.0000 Cl- = ClO3-
+ -llnl_gamma 3.5
+ log_k -17.2608
+ -delta_H 81.3077 kJ/mol # Calculated enthalpy of reaction ClO3-
+# Enthalpy of formation: -24.85 kcal/mol
+ -analytic 2.8852e+001 -4.8281e-003 -4.6779e+003 -1.0772e+001 -2.0783e+005
+# -Range: 0-300
+
+ 2.0000 O2 + 1.0000 Cl- = ClO4-
+ -llnl_gamma 3.5
+ log_k -15.7091
+ -delta_H 62.0194 kJ/mol # Calculated enthalpy of reaction ClO4-
+# Enthalpy of formation: -30.91 kcal/mol
+ -analytic 7.0280e+001 -6.8927e-005 -5.5690e+003 -2.6446e+001 -1.6596e+005
+# -Range: 0-300
+
+ 1.0000 H+ + 1.0000 Co++ + 0.2500 O2 = Co+++ +0.5000 H2O
+ -llnl_gamma 5.0
+ log_k -11.4845
+ -delta_H 10.3198 kJ/mol # Calculated enthalpy of reaction Co+3
+# Enthalpy of formation: 22 kcal/mol
+ -analytic -2.2827e+001 -1.2222e-002 -7.2117e+002 7.0306e+000 -1.1247e+001
+# -Range: 0-300
+
+ 4.0000 H+ + 1.0000 CrO4-- = Cr++ +2.0000 H2O +1.0000 O2
+ -llnl_gamma 4.5
+ log_k -21.6373
+ -delta_H 153.829 kJ/mol # Calculated enthalpy of reaction Cr+2
+# Enthalpy of formation: -34.3 kcal/mol
+ -analytic 6.9003e+001 6.2884e-002 -6.9847e+003 -3.4720e+001 -1.0901e+002
+# -Range: 0-300
+
+ 5.0000 H+ + 1.0000 CrO4-- = Cr+++ +2.5000 H2O +0.7500 O2
+ -llnl_gamma 9.0
+ log_k +8.3842
+ -delta_H -81.0336 kJ/mol # Calculated enthalpy of reaction Cr+3
+# Enthalpy of formation: -57 kcal/mol
+ -analytic 5.1963e+001 6.0932e-002 5.4256e+003 -3.2290e+001 8.4645e+001
+# -Range: 0-300
+
+ 0.5000 H2O + 1.0000 CrO4-- = CrO4--- +1.0000 H+ +0.2500 O2
+ -llnl_gamma 4.0
+ log_k -19.7709
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CrO4-3
+# Enthalpy of formation: -0 kcal/mol
+
+ 1.0000 Cu++ + 0.5000 H2O = Cu+ +1.0000 H+ +0.2500 O2
+ -llnl_gamma 4.0
+ log_k -18.7704
+ -delta_H 145.877 kJ/mol # Calculated enthalpy of reaction Cu+
+# Enthalpy of formation: 17.132 kcal/mol
+ -analytic 3.7909e+001 1.3731e-002 -8.1506e+003 -1.3508e+001 -1.2719e+002
+# -Range: 0-300
+
+ 1.0000 Dy+++ + 0.5000 H2O = Dy++ +1.0000 H+ +0.2500 O2
+ -llnl_gamma 4.5
+ log_k -61.0754
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Dy+2
+# Enthalpy of formation: -0 kcal/mol
+
+ 1.0000 Er+++ + 0.5000 H2O = Er++ +1.0000 H+ +0.2500 O2
+ -llnl_gamma 4.5
+ log_k -70.1754
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Er+2
+# Enthalpy of formation: -0 kcal/mol
+
+ 1.0000 Eu+++ + 0.5000 H2O = Eu++ +1.0000 H+ +0.2500 O2
+ -llnl_gamma 4.5
+ log_k -27.5115
+ -delta_H 217.708 kJ/mol # Calculated enthalpy of reaction Eu+2
+# Enthalpy of formation: -126.1 kcal/mol
+ -analytic 3.0300e+001 1.4126e-002 -1.2319e+004 -9.0585e+000 1.5289e+005
+# -Range: 0-300
+
+ 1.0000 H+ + 1.0000 Fe++ + 0.2500 O2 = Fe+++ +0.5000 H2O
+ -llnl_gamma 9.0
+ log_k +8.4899
+ -delta_H -97.209 kJ/mol # Calculated enthalpy of reaction Fe+3
+# Enthalpy of formation: -11.85 kcal/mol
+ -analytic -1.7808e+001 -1.1753e-002 4.7609e+003 5.5866e+000 7.4295e+001
+# -Range: 0-300
+
+ 1.0000 Gd+++ + 0.5000 H2O = Gd++ +1.0000 H+ +0.2500 O2
+ -llnl_gamma 4.5
+ log_k -84.6754
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Gd+2
+# Enthalpy of formation: -0 kcal/mol
+
+ 1.0000 H2O = H2 +0.5000 O2
+ -CO2_llnl_gamma
+ log_k -46.1066
+ -delta_H 275.588 kJ/mol # Calculated enthalpy of reaction H2
+# Enthalpy of formation: -1 kcal/mol
+ -analytic 6.6835e+001 1.7172e-002 -1.8849e+004 -2.4092e+001 4.2501e+005
+# -Range: 0-300
+
+ 1.0000 H2AsO4- = H2AsO3- +0.5000 O2
+ -llnl_gamma 4.0
+ log_k -30.5349
+ -delta_H 188.698 kJ/mol # Calculated enthalpy of reaction H2AsO3-
+# Enthalpy of formation: -170.84 kcal/mol
+ -analytic 7.4245e+001 1.4885e-002 -1.4218e+004 -2.6403e+001 3.3822e+005
+# -Range: 0-300
+
+ 1.0000 SO4-- + 1.0000 H+ + 0.5000 O2 = HSO5-
+ -llnl_gamma 4.0
+ log_k -17.2865
+ -delta_H 140.038 kJ/mol # Calculated enthalpy of reaction HSO5-
+# Enthalpy of formation: -185.38 kcal/mol
+ -analytic 5.9944e+001 3.0904e-002 -7.7494e+003 -2.4420e+001 -1.2094e+002
+# -Range: 0-300
+
+ 1.0000 SeO3-- + 1.0000 H+ = HSe- +1.5000 O2
+ -llnl_gamma 4.0
+ log_k -76.8418
+ -delta_H 506.892 kJ/mol # Calculated enthalpy of reaction HSe-
+# Enthalpy of formation: 3.8 kcal/mol
+ -analytic 4.7105e+001 4.3116e-002 -2.6949e+004 -1.9895e+001 2.5305e+005
+# -Range: 0-300
+
+ 2.0000 Hg++ + 1.0000 H2O = Hg2++ +2.0000 H+ +0.5000 O2
+ -llnl_gamma 4.0
+ log_k -12.208
+ -delta_H 106.261 kJ/mol # Calculated enthalpy of reaction Hg2+2
+# Enthalpy of formation: 39.87 kcal/mol
+ -analytic 5.5010e+001 1.9050e-002 -4.7967e+003 -2.2952e+001 -7.4864e+001
+# -Range: 0-300
+
+ 1.0000 Ho+++ + 0.5000 H2O = Ho++ +1.0000 H+ +0.2500 O2
+ -llnl_gamma 4.5
+ log_k -67.3754
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ho+2
+# Enthalpy of formation: -0 kcal/mol
+
+ 3.0000 I- + 2.0000 H+ + 0.5000 O2 = I3- +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k +24.7278
+ -delta_H -160.528 kJ/mol # Calculated enthalpy of reaction I3-
+# Enthalpy of formation: -12.3 kcal/mol
+ -analytic 1.4788e+002 6.6206e-002 5.7407e+003 -6.5517e+001 8.9535e+001
+# -Range: 0-300
+
+ 1.0000 I- + 0.5000 O2 = IO-
+ -llnl_gamma 4.0
+ log_k -0.9038
+ -delta_H -44.5596 kJ/mol # Calculated enthalpy of reaction IO-
+# Enthalpy of formation: -25.7 kcal/mol
+ -analytic 2.7568e+000 -5.5671e-003 3.2484e+003 -3.9065e+000 -2.8800e+005
+# -Range: 0-300
+
+ 1.5000 O2 + 1.0000 I- = IO3-
+ -llnl_gamma 4.0
+ log_k +17.6809
+ -delta_H -146.231 kJ/mol # Calculated enthalpy of reaction IO3-
+# Enthalpy of formation: -52.9 kcal/mol
+ -analytic -2.2971e+001 -1.3478e-002 9.5977e+003 6.6010e+000 -3.4371e+005
+# -Range: 0-300
+
+ 2.0000 O2 + 1.0000 I- = IO4-
+ -llnl_gamma 3.5
+ log_k +6.9621
+ -delta_H -70.2912 kJ/mol # Calculated enthalpy of reaction IO4-
+# Enthalpy of formation: -36.2 kcal/mol
+ -analytic 2.1232e+001 -7.8107e-003 3.5803e+003 -8.5272e+000 -2.5422e+005
+# -Range: 0-300
+
+ 1.0000 La+++ + 0.5000 H2O = La++ +1.0000 H+ +0.2500 O2
+ -llnl_gamma 4.5
+ log_k -72.4754
+ -delta_H 0 # Not possible to calculate enthalpy of reaction La+2
+# Enthalpy of formation: -0 kcal/mol
+
+ 1.0000 Mn++ + 1.0000 H+ + 0.2500 O2 = Mn+++ +0.5000 H2O
+ -llnl_gamma 5.0
+ log_k -4.0811
+ -delta_H -65.2892 kJ/mol # Calculated enthalpy of reaction Mn+3
+# Enthalpy of formation: -34.895 kcal/mol
+ -analytic 3.8873e+001 1.7458e-002 2.0757e+003 -2.2274e+001 3.2378e+001
+# -Range: 0-300
+
+ 2.0000 H2O + 1.0000 O2 + 1.0000 Mn++ = MnO4-- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -32.4146
+ -delta_H 151.703 kJ/mol # Calculated enthalpy of reaction MnO4-2
+# Enthalpy of formation: -156 kcal/mol
+ -analytic -1.0407e+001 -4.6464e-002 -1.0515e+004 1.0943e+001 -1.6408e+002
+# -Range: 0-300
+
+ 2.0000 NH3 + 1.5000 O2 = N2 +3.0000 H2O
+ -llnl_gamma 3.0
+ log_k +116.4609
+ -delta_H -687.08 kJ/mol # Calculated enthalpy of reaction N2
+# Enthalpy of formation: -2.495 kcal/mol
+ -analytic -8.2621e+001 -1.4671e-002 4.0068e+004 2.9090e+001 -2.5924e+005
+# -Range: 0-300
+
+ 3.0000 NH3 + 2.0000 O2 = N3- +4.0000 H2O +1.0000 H+
+ -llnl_gamma 4.0
+ log_k +96.9680
+ -delta_H -599.935 kJ/mol # Calculated enthalpy of reaction N3-
+# Enthalpy of formation: 275.14 kJ/mol
+ -analytic -9.1080e+001 -4.0817e-002 3.6350e+004 3.4484e+001 -6.2678e+005
+# -Range: 0-300
+
+ 1.5000 O2 + 1.0000 NH3 = NO2- +1.0000 H+ +1.0000 H2O
+ -llnl_gamma 3.0
+ log_k +46.8653
+ -delta_H -290.901 kJ/mol # Calculated enthalpy of reaction NO2-
+# Enthalpy of formation: -25 kcal/mol
+ -analytic -1.7011e+001 -3.3459e-002 1.3999e+004 1.1078e+001 -4.8255e+004
+# -Range: 0-300
+
+ 2.0000 O2 + 1.0000 NH3 = NO3- +1.0000 H+ +1.0000 H2O
+ -llnl_gamma 3.0
+ log_k +62.1001
+ -delta_H -387.045 kJ/mol # Calculated enthalpy of reaction NO3-
+# Enthalpy of formation: -49.429 kcal/mol
+ -analytic -3.9468e+001 -3.9697e-002 2.0614e+004 1.8872e+001 -2.1917e+005
+# -Range: 0-300
+
+ 1.0000 Nd+++ + 0.5000 H2O = Nd++ +1.0000 H+ +0.2500 O2
+ -llnl_gamma 4.5
+ log_k -64.3754
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Nd+2
+# Enthalpy of formation: -0 kcal/mol
+
+ 1.0000 Np++++ + 0.5000 H2O = Np+++ +1.0000 H+ +0.2500 O2
+ -llnl_gamma 5.0
+ log_k -19.0131
+ -delta_H 168.787 kJ/mol # Calculated enthalpy of reaction Np+3
+# Enthalpy of formation: -527.1 kJ/mol
+ -analytic 1.6615e+001 2.4645e-003 -8.9343e+003 -2.5829e+000 -1.3942e+002
+# -Range: 0-300
+
+ 1.5000 H2O + 1.0000 Np++++ + 0.2500 O2 = NpO2+ +3.0000 H+
+ -llnl_gamma 4.0
+ log_k +10.5928
+ -delta_H 9.80089 kJ/mol # Calculated enthalpy of reaction NpO2+
+# Enthalpy of formation: -977.991 kJ/mol
+ -analytic 1.2566e+001 7.5467e-003 1.6921e+003 -2.7125e+000 -2.8381e+005
+# -Range: 0-300
+
+ 1.0000 Np++++ + 1.0000 H2O + 0.5000 O2 = NpO2++ +2.0000 H+
+ -llnl_gamma 4.5
+ log_k +11.2107
+ -delta_H -12.5719 kJ/mol # Calculated enthalpy of reaction NpO2+2
+# Enthalpy of formation: -860.478 kJ/mol
+ -analytic 2.5510e+001 1.1973e-003 1.2753e+003 -6.7082e+000 -2.0792e+005
+# -Range: 0-300
+
+ 2.0000 H+ + 1.0000 Pb++ + 0.5000 O2 = Pb++++ +1.0000 H2O
+ -llnl_gamma 5.5
+ log_k -14.1802
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4
+# Enthalpy of formation: -0 kcal/mol
+
+ 1.0000 Pm+++ + 0.5000 H2O = Pm++ +1.0000 H+ +0.2500 O2
+ -llnl_gamma 4.5
+ log_k -65.2754
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pm+2
+# Enthalpy of formation: -0 kcal/mol
+
+ 1.0000 Pr+++ + 0.5000 H2O = Pr++ +1.0000 H+ +0.2500 O2
+ -llnl_gamma 4.5
+ log_k -79.9754
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pr+2
+# Enthalpy of formation: -0 kcal/mol
+
+ 1.0000 Pu++++ + 0.5000 H2O = Pu+++ +1.0000 H+ +0.2500 O2
+ -llnl_gamma 5.0
+ log_k -4.5071
+ -delta_H 84.2268 kJ/mol # Calculated enthalpy of reaction Pu+3
+# Enthalpy of formation: -591.552 kJ/mol
+ -analytic 2.0655e+001 3.2688e-003 -4.7434e+003 -4.1907e+000 1.2944e+004
+# -Range: 0-300
+
+ 1.5000 H2O + 1.0000 Pu++++ + 0.2500 O2 = PuO2+ +3.0000 H+
+ -llnl_gamma 4.0
+ log_k +2.9369
+ -delta_H 53.5009 kJ/mol # Calculated enthalpy of reaction PuO2+
+# Enthalpy of formation: -914.183 kJ/mol
+ -analytic -2.0464e+001 2.8265e-003 1.2131e+003 9.2156e+000 -3.8400e+005
+# -Range: 0-300
+
+ 1.0000 Pu++++ + 1.0000 H2O + 0.5000 O2 = PuO2++ +2.0000 H+
+ -llnl_gamma 4.5
+ log_k +8.1273
+ -delta_H 6.22013 kJ/mol # Calculated enthalpy of reaction PuO2+2
+# Enthalpy of formation: -821.578 kJ/mol
+ -analytic 3.5219e+001 2.5202e-003 -2.4760e+002 -1.0120e+001 -1.7569e+005
+# -Range: 0-300
+
+ 4.0000 H+ + 1.0000 RuO4-- = Ru(OH)2++ +1.0000 H2O +0.5000 O2
+ -llnl_gamma 4.5
+ log_k +25.2470
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+2
+# Enthalpy of formation: -0 kcal/mol
+
+ 4.0000 H+ + 1.0000 RuO4-- = Ru++ +2.0000 H2O +1.0000 O2
+ -llnl_gamma 4.5
+ log_k +0.1610
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+2
+# Enthalpy of formation: -0 kcal/mol
+
+ 5.0000 H+ + 1.0000 RuO4-- = Ru+++ +2.5000 H2O +0.7500 O2
+ -llnl_gamma 5.0
+ log_k +17.6149
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+3
+# Enthalpy of formation: -0 kcal/mol
+
+ 2.0000 H+ + 1.0000 RuO4-- + 0.5000 O2 = RuO4 +1.0000 H2O
+ -llnl_gamma 3.0
+ log_k +16.2672
+ -delta_H -60.8385 kJ/mol # Calculated enthalpy of reaction RuO4
+# Enthalpy of formation: -238.142 kJ/mol
+ -analytic 1.9964e+002 6.8286e-002 -1.2020e+003 -8.0706e+001 -2.0481e+001
+# -Range: 0-200
+
+ 1.0000 RuO4-- + 1.0000 H+ + 0.2500 O2 = RuO4- +0.5000 H2O
+ -llnl_gamma 4.0
+ log_k +11.6024
+ -delta_H -16.1998 kJ/mol # Calculated enthalpy of reaction RuO4-
+# Enthalpy of formation: -333.389 kJ/mol
+ -analytic -1.9653e+000 8.8623e-003 1.8588e+003 1.8998e+000 2.9005e+001
+# -Range: 0-300
+
+ 2.0000 H+ + 2.0000 SO3-- = S2O4-- + .500 O2 + H2O
+ -llnl_gamma 5.0
+# log_k -25.2075
+ log_k -25.2076
+ -delta_H 0 # Not possible to calculate enthalpy of reaction S2O4-2
+# Enthalpy of formation: -0 kcal/mol
+# -analytic -0.15158E+05 -0.31356E+01 0.47072E+06 0.58544E+04 0.73497E+04
+ -analytic -2.3172e2 2.0393e-3 -7.1011e0 8.3239e1 9.4155e-1
+# changed 3/23/04, corrected to supcrt temperature dependence, GMA
+# -Range: 0-300
+
+# 2.0000 SO3-- + .500 O2 + 2.0000 H+ = S2O6-- + H2O
+# H2O = .5 O2 + 2H+ + 2e-
+2SO3-- = S2O6-- + 2e-
+ -llnl_gamma 4.0
+ log_k 41.8289
+ -delta_H 0 # Not possible to calculate enthalpy of reaction S2O6-2
+# Enthalpy of formation: -0 kcal/mol
+ -analytic 0.14458E+03 0.61449E-01 0.71877E+04 -0.58657E+02 0.11211E+03
+# -Range: 0-300
+ -add_logk Log_K_O2 0.5
+
+
+ 2.0000 SO3-- + 1.500 O2 + 2.0000 H+ = S2O8-- + H2O
+ -llnl_gamma 4.0
+ log_k 70.7489
+ -delta_H 0 # Not possible to calculate enthalpy of reaction S2O8-2
+# Enthalpy of formation: -0 kcal/mol
+ -analytic 0.18394E+03 0.60414E-01 0.13864E+05 -0.71804E+02 0.21628E+03
+# -Range: 0-300
+
+O2 + H+ + 3.0000 HS- = S3-- + 2.0000 H2O
+# 2H2O = O2 + 4H+ + 4e-
+#3HS- = S3-- + 3H+ + 4e-
+ -llnl_gamma 4.0
+ log_k 79.3915
+ -delta_H 0 # Not possible to calculate enthalpy of reaction S3-2
+# Enthalpy of formation: -0 kcal/mol
+ -analytic -0.51626E+02 0.70208E-02 0.31797E+05 0.11927E+02 -0.64249E+06
+ -mass_balance S(-2)3
+# -Range: 0-300
+# -add_logk Log_K_O2 1.0
+
+# 3.0000 SO3-- + 4.0000 H+ = S3O6-- + .500 O2 + 2.0000 H2O
+# .5 O2 + 2H+ + 2e- = H2O
+3SO3-- + 6 H+ + 2e- = S3O6-- + 3H2O
+ -llnl_gamma 4.0
+ log_k -6.2316
+ -delta_H 0 # Not possible to calculate enthalpy of reaction S3O6-2
+# Enthalpy of formation: -0 kcal/mol
+ -analytic 0.23664E+03 0.12702E+00 -0.10110E+05 -0.99715E+02 -0.15783E+03
+# -Range: 0-300
+ -add_logk Log_K_O2 -0.5
+
+1.5000 O2 + 2.0000 H+ + 4.0000 HS- = S4-- + 3.0000 H2O
+#4 HS- = S4-- + 4H+ + 6e-
+ -llnl_gamma 4.0
+ log_k 125.2958
+ -delta_H 0 # Not possible to calculate enthalpy of reaction S4-2
+# Enthalpy of formation: -0 kcal/mol
+ -analytic 0.20875E+03 0.58133E-01 0.33278E+05 -0.85833E+02 0.51921E+03
+ -mass_balance S(-2)4
+# -Range: 0-300
+# -add_logk Log_K_O2 1.5
+
+# 4.0000 SO3-- + 6.0000 H+ = S4O6-- + 1.500 O2 + 3.0000 H2O
+4 SO3-- + 12 H+ + 6e- = S4O6-- + 6H2O
+ -llnl_gamma 4.0
+ log_k -38.3859
+ -delta_H 0 # Not possible to calculate enthalpy of reaction S4O6-2
+# Enthalpy of formation: -0 kcal/mol
+ -analytic 0.32239E+03 0.19555E+00 -0.23617E+05 -0.13729E+03 -0.36862E+03
+# -Range: 0-300
+ -add_logk Log_K_O2 -1.5
+
+2.0000 O2 + 3.0000 H+ + 5.0000 HS- = S5-- + 4.0000 H2O
+#5 HS- = S5-- + 5H+ + 8e-
+ -llnl_gamma 4.0
+ log_k 170.9802
+ -delta_H 0 # Not possible to calculate enthalpy of reaction S5-2
+# Enthalpy of formation: -0 kcal/mol
+ -analytic 0.30329E+03 0.88033E-01 0.44739E+05 -0.12471E+03 0.69803E+03
+ -mass_balance S(-2)5
+# -Range: 0-300
+# -add_logk Log_K_O2 2
+
+# 5.0000 SO3-- + 8.0000 H+ = S5O6-- + 2.5000 O2 + 4.0000 H2O
+# 2.5O2 + 10 H+ + 10e- = 5H2O
+5SO3-- + 18H+ + 10e- = S5O6-- + 9H2O
+ -llnl_gamma 4.0
+ log_k -99.4206
+ -delta_H 0 # Not possible to calculate enthalpy of reaction S5O6-2
+# Enthalpy of formation: -0 kcal/mol
+ -analytic 0.42074E+03 0.25833E+00 -0.43878E+05 -0.18178E+03 -0.68480E+03
+# -Range: 0-300
+ -add_logk Log_K_O2 -2.5
+
+# 1.0000 H+ + HCO3- + HS- + NH3 = SCN- + 3.0000 H2O
+# -llnl_gamma 3.5
+# log_k 3.0070
+# -delta_H 0 # Not possible to calculate enthalpy of reaction SCN-
+## Enthalpy of formation: -0 kcal/mol
+# -analytic 0.16539E+03 0.49623E-01 -0.44624E+04 -0.65544E+02 -0.69680E+02
+## -Range: 0-300
+
+Thiocyanate- = Thiocyanate-
+ log_k 0.0
+
+ 1.0000 SO4-- = SO3-- +0.5000 O2
+ -llnl_gamma 4.5
+ log_k -46.6244
+ -delta_H 267.985 kJ/mol # Calculated enthalpy of reaction SO3-2
+# Enthalpy of formation: -151.9 kcal/mol
+ -analytic -1.3771e+001 6.5102e-004 -1.3330e+004 4.7164e+000 -2.0800e+002
+# -Range: 0-300
+
+1.0000 HSe- = Se-- + 1.0000 H+
+ -llnl_gamma 4.0
+ log_k -14.9534
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Se-2
+# Enthalpy of formation: -0 kcal/mol
+ -analytic 1.0244e+002 3.1346e-002 -5.4190e+003 -4.3871e+001 -8.4589e+001
+# -Range: 0-300
+
+ 1.0000 SeO3-- + 0.5000 O2 = SeO4--
+ -llnl_gamma 4.0
+ log_k +13.9836
+ -delta_H -83.8892 kJ/mol # Calculated enthalpy of reaction SeO4-2
+# Enthalpy of formation: -143.2 kcal/mol
+ -analytic -7.2314e+001 -1.3657e-002 8.6969e+003 2.6182e+001 -3.1897e+005
+# -Range: 0-300
+
+ 1.0000 Sm+++ + 0.5000 H2O = Sm++ +1.0000 H+ +0.2500 O2
+ -llnl_gamma 4.5
+ log_k -47.9624
+ -delta_H 326.911 kJ/mol # Calculated enthalpy of reaction Sm+2
+# Enthalpy of formation: -120.5 kcal/mol
+ -analytic -1.0217e+001 7.7548e-003 -1.6285e+004 5.4711e+000 9.1931e+004
+# -Range: 0-300
+
+ 2.0000 H+ + 1.0000 Sn++ + 0.5000 O2 = Sn++++ +1.0000 H2O
+ -llnl_gamma 11.0
+ log_k +37.7020
+ -delta_H -240.739 kJ/mol # Calculated enthalpy of reaction Sn+4
+# Enthalpy of formation: 7.229 kcal/mol
+ -analytic 3.2053e+001 -9.2307e-003 1.0378e+004 -1.0666e+001 1.6193e+002
+# -Range: 0-300
+
+ 1.0000 Tb+++ + 0.5000 H2O = Tb++ +1.0000 H+ +0.2500 O2
+ -llnl_gamma 4.5
+ log_k -78.7754
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tb+2
+# Enthalpy of formation: -0 kcal/mol
+
+ 4.0000 H+ + 1.0000 TcO4- = Tc+++ +2.0000 H2O +1.0000 O2
+ -llnl_gamma 5.0
+ log_k -47.614
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tc+3
+# Enthalpy of formation: -0 kcal/mol
+
+ 3.0000 H+ + 1.0000 TcO4- = TcO++ +1.5000 H2O +0.7500 O2
+ -llnl_gamma 4.5
+ log_k -31.5059
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TcO+2
+# Enthalpy of formation: -0 kcal/mol
+
+ 1.0000 TcO4- + 0.5000 H2O = TcO4-- +1.0000 H+ +0.2500 O2
+ -llnl_gamma 4.0
+ log_k -31.8197
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-2
+# Enthalpy of formation: -0 kcal/mol
+
+ 1.0000 TcO4- + 1.0000 H2O = TcO4--- +2.0000 H+ +0.5000 O2
+ -llnl_gamma 4.0
+ log_k -63.2889
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-3
+# Enthalpy of formation: -0 kcal/mol
+
+ 2.0000 H+ + 1.0000 Tl+ + 0.5000 O2 = Tl+++ +1.0000 H2O
+ -llnl_gamma 5.0
+ log_k -0.2751
+ -delta_H -88.479 kJ/mol # Calculated enthalpy of reaction Tl+3
+# Enthalpy of formation: 47 kcal/mol
+ -analytic -6.7978e+001 -2.6430e-002 5.3106e+003 2.3340e+001 8.2887e+001
+# -Range: 0-300
+
+ 1.0000 Tm+++ + 0.5000 H2O = Tm++ +1.0000 H+ +0.2500 O2
+ -llnl_gamma 4.5
+ log_k -58.3754
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tm+2
+# Enthalpy of formation: -0 kcal/mol
+
+ 1.0000 UO2++ + 1.0000 H+ = U+++ +0.7500 O2 +0.5000 H2O
+ -llnl_gamma 5.0
+ log_k -64.8028
+ -delta_H 377.881 kJ/mol # Calculated enthalpy of reaction U+3
+# Enthalpy of formation: -489.1 kJ/mol
+ -analytic 2.5133e+001 6.4088e-003 -2.2542e+004 -8.1423e+000 3.4793e+005
+# -Range: 0-300
+
+ 2.0000 H+ + 1.0000 UO2++ = U++++ +1.0000 H2O +0.5000 O2
+ -llnl_gamma 5.5
+ log_k -33.9491
+ -delta_H 135.895 kJ/mol # Calculated enthalpy of reaction U+4
+# Enthalpy of formation: -591.2 kJ/mol
+ -analytic 4.4837e+001 1.0129e-002 -1.1787e+004 -1.9194e+001 4.6436e+005
+# -Range: 0-300
+
+ 1.0000 UO2++ + 0.5000 H2O = UO2+ +1.0000 H+ +0.2500 O2
+ -llnl_gamma 4.0
+ log_k -20.0169
+ -delta_H 133.759 kJ/mol # Calculated enthalpy of reaction UO2+
+# Enthalpy of formation: -1025.13 kJ/mol
+ -analytic 8.0480e+000 9.5845e-003 -6.5994e+003 -3.5515e+000 -1.0298e+002
+# -Range: 0-300
+
+ 1.0000 VO++ + 1.0000 H+ = V+++ +0.5000 H2O +0.2500 O2
+ -llnl_gamma 5.0
+ log_k -15.7191
+ -delta_H 79.6069 kJ/mol # Calculated enthalpy of reaction V+3
+# Enthalpy of formation: -62.39 kcal/mol
+ -analytic 1.6167e+001 1.1963e-002 -4.2112e+003 -8.6126e+000 -6.5717e+001
+# -Range: 0-300
+
+ 1.0000 VO++ + 0.5000 H2O + 0.2500 O2 = VO2+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k +4.5774
+ -delta_H -17.2234 kJ/mol # Calculated enthalpy of reaction VO2+
+# Enthalpy of formation: -155.3 kcal/mol
+ -analytic 1.9732e+000 5.3936e-003 1.2240e+003 -1.2539e+000 1.9098e+001
+# -Range: 0-300
+
+ 1.0000 VO2+ + 2.0000 H2O = VO4--- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -28.4475
+ -delta_H 0 # Not possible to calculate enthalpy of reaction VO4-3
+# Enthalpy of formation: -0 kcal/mol
+
+ 1.0000 Yb+++ + 0.5000 H2O = Yb++ +1.0000 H+ +0.2500 O2
+ -llnl_gamma 4.5
+ log_k -39.4595
+ -delta_H 280.05 kJ/mol # Calculated enthalpy of reaction Yb+2
+# Enthalpy of formation: -126.8 kcal/mol
+ -analytic 1.0773e+000 9.5995e-003 -1.3833e+004 1.0723e+000 3.1365e+004
+# -Range: 0-300
+
+ 2.0000 H+ + 1.0000 Zr(OH)2++ = Zr++++ +2.0000 H2O
+ -llnl_gamma 11.0
+ log_k +0.2385
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zr+4
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 HS- + 4.0000 H+ + 2.0000 Sb(OH)3 + 2.0000 NH3 = (NH4)2Sb2S4 +6.0000 H2O
+ -llnl_gamma 3.0
+ log_k +67.6490
+ -delta_H -424.665 kJ/mol # Calculated enthalpy of reaction (NH4)2Sb2S4
+# Enthalpy of formation: -484.321 kJ/mol
+ -analytic -3.9259e+002 -1.1727e-001 3.2073e+004 1.5667e+002 5.4478e+002
+# -Range: 0-200
+
+2.0000 NpO2++ + 2.0000 H2O = (NpO2)2(OH)2++ +2.0000 H+
+ -llnl_gamma 4.5
+ log_k -6.4
+ -delta_H 45.4397 kJ/mol # Calculated enthalpy of reaction (NpO2)2(OH)2+2
+# Enthalpy of formation: -537.092 kcal/mol
+ -analytic -4.7462e+001 -3.1413e-002 -2.1954e+003 2.3355e+001 -3.7424e+001
+# -Range: 25-150
+
+5.0000 H2O + 3.0000 NpO2++ = (NpO2)3(OH)5+ +5.0000 H+
+ -llnl_gamma 4.0
+ log_k -17.5
+ -delta_H 112.322 kJ/mol # Calculated enthalpy of reaction (NpO2)3(OH)5+
+# Enthalpy of formation: -931.717 kcal/mol
+ -analytic 5.4053e+002 9.1693e-002 -2.4404e+004 -2.0349e+002 -4.1639e+002
+# -Range: 25-150
+
+2.0000 PuO2++ + 2.0000 H2O = (PuO2)2(OH)2++ +2.0000 H+
+ -llnl_gamma 4.5
+ log_k -8.2626
+ -delta_H 57.8597 kJ/mol # Calculated enthalpy of reaction (PuO2)2(OH)2+2
+# Enthalpy of formation: -2156.97 kJ/mol
+ -analytic 6.5448e+001 -1.6194e-003 -5.9542e+003 -2.1522e+001 -9.2929e+001
+# -Range: 0-300
+
+5.0000 H2O + 3.0000 PuO2++ = (PuO2)3(OH)5+ +5.0000 H+
+ -llnl_gamma 4.0
+ log_k -21.655
+ -delta_H 139.617 kJ/mol # Calculated enthalpy of reaction (PuO2)3(OH)5+
+# Enthalpy of formation: -3754.31 kJ/mol
+ -analytic 1.6151e+002 5.8182e-003 -1.4002e+004 -5.5745e+001 -2.1854e+002
+# -Range: 0-300
+
+4.0000 H2O + 2.0000 TcO++ = (TcO(OH)2)2 +4.0000 H+
+ -llnl_gamma 3.0
+ log_k -0.1271
+ -delta_H 0 # Not possible to calculate enthalpy of reaction (TcO(OH)2)2
+# Enthalpy of formation: -0 kcal/mol
+
+12.0000 H2O + 11.0000 UO2++ + 6.0000 HCO3- = (UO2)11(CO3)6(OH)12-2 +18.0000 H+
+ -llnl_gamma 4.0
+ log_k -25.7347
+ -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)11(CO3)6(OH)12-2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 UO2++ + 2.0000 H2O = (UO2)2(OH)2++ +2.0000 H+
+ -llnl_gamma 4.5
+ log_k -5.6346
+ -delta_H 37.6127 kJ/mol # Calculated enthalpy of reaction (UO2)2(OH)2+2
+# Enthalpy of formation: -2572.06 kJ/mol
+ -analytic 6.4509e+001 -7.6875e-004 -4.8433e+003 -2.1689e+001 -7.5593e+001
+# -Range: 0-300
+
+3.0000 H2O + 2.0000 UO2++ + 1.0000 HCO3- = (UO2)2CO3(OH)3- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -11.2229
+ -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2CO3(OH)3-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 UO2++ + 1.0000 H2O = (UO2)2OH+++ +1.0000 H+
+ -llnl_gamma 5.0
+ log_k -2.7072
+ -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2OH+3
+# Enthalpy of formation: -0 kcal/mol
+
+6.0000 HCO3- + 3.0000 UO2++ = (UO2)3(CO3)6-6 +6.0000 H+
+ -llnl_gamma 4.0
+ log_k -8.0601
+ -delta_H 25.5204 kJ/mol # Calculated enthalpy of reaction (UO2)3(CO3)6-6
+# Enthalpy of formation: -7171.08 kJ/mol
+ -analytic 7.4044e+002 2.7299e-001 -1.7614e+004 -3.1149e+002 -2.7507e+002
+# -Range: 0-300
+
+4.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)4++ +4.0000 H+
+ -llnl_gamma 4.5
+ log_k -11.929
+ -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)4+2
+# Enthalpy of formation: -0 kcal/mol
+
+5.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)5+ +5.0000 H+
+ -llnl_gamma 4.0
+ log_k -15.5862
+ -delta_H 97.1056 kJ/mol # Calculated enthalpy of reaction (UO2)3(OH)5+
+# Enthalpy of formation: -4389.09 kJ/mol
+ -analytic 1.6004e+002 7.0827e-003 -1.1700e+004 -5.5973e+001 -1.8261e+002
+# -Range: 0-300
+
+4.0000 H2O + 3.0000 UO2++ + 1.0000 HCO3- = (UO2)3(OH)5CO2+ +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -9.6194
+ -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)5CO2+
+# Enthalpy of formation: -0 kcal/mol
+
+7.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)7- +7.0000 H+
+ -llnl_gamma 4.0
+ log_k -31.0508
+ -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)7-
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 UO2++ + 3.0000 H2O + 1.0000 HCO3- = (UO2)3O(OH)2(HCO3)+ +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -9.7129
+ -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3O(OH)2(HCO3)+
+# Enthalpy of formation: -0 kcal/mol
+
+7.0000 H2O + 4.0000 UO2++ = (UO2)4(OH)7+ +7.0000 H+
+ -llnl_gamma 4.0
+ log_k -21.9508
+ -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)4(OH)7+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 VO++ + 2.0000 H2O = (VO)2(OH)2++ +2.0000 H+
+ -llnl_gamma 4.5
+ log_k -6.67
+ -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)2(OH)2+2
+# Enthalpy of formation: -0 kcal/mol
+
+HAcetate = Acetate- + H+
+ -llnl_gamma 4.5
+ log_k -4.7572
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Acetate-
+# Enthalpy of formation: -0 kcal/mol
+ -analytic -0.96597E+02 -0.34535E-01 0.19753E+04 0.38593E+02 0.30850E+02
+# Range: 0-300
+
+2.0000 HAcetate + 1.0000 Ag+ = Ag(Acetate)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -8.8716
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ag(Acetate)2-
+# Enthalpy of formation: -0 kcal/mol
+ -analytic -2.8207e+002 -5.3713e-002 9.5343e+003 1.0396e+002 1.4886e+002
+# -Range: 0-300
+
+2.0000 HCO3- + 1.0000 Ag+ = Ag(CO3)2--- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -18.5062
+ -delta_H 1.34306 kJ/mol # Calculated enthalpy of reaction Ag(CO3)2-3
+# Enthalpy of formation: -304.2 kcal/mol
+ -analytic -1.6671e+002 -4.5571e-002 3.7190e+003 6.0341e+001 5.8080e+001
+# -Range: 0-300
+
+1.0000 Ag+ + 1.0000 HAcetate = AgAcetate +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -4.0264
+ -delta_H -3.4518 kJ/mol # Calculated enthalpy of reaction AgAcetate
+# Enthalpy of formation: -91.65 kcal/mol
+ -analytic 6.9069e+000 -1.9415e-003 -1.9953e+003 -2.6175e+000 2.5092e+005
+# -Range: 0-300
+
+1.0000 HCO3- + 1.0000 Ag+ = AgCO3- +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -7.6416
+ -delta_H -8.27177 kJ/mol # Calculated enthalpy of reaction AgCO3-
+# Enthalpy of formation: -141.6 kcal/mol
+ -analytic 6.5598e+000 -1.6477e-004 -4.7079e+002 -5.0807e+000 -7.3484e+000
+# -Range: 0-300
+
+1.0000 Cl- + 1.0000 Ag+ = AgCl
+ -llnl_gamma 3.0
+ log_k +3.2971
+ -delta_H -15.1126 kJ/mol # Calculated enthalpy of reaction AgCl
+# Enthalpy of formation: -18.27 kcal/mol
+ -analytic 1.0904e+002 3.5492e-002 -1.8455e+003 -4.4502e+001 -2.8830e+001
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 Ag+ = AgCl2-
+ -llnl_gamma 4.0
+ log_k +5.2989
+ -delta_H -27.3592 kJ/mol # Calculated enthalpy of reaction AgCl2-
+# Enthalpy of formation: -61.13 kcal/mol
+ -analytic 9.2164e+001 4.0261e-002 -1.6597e+002 -3.9721e+001 -2.6171e+000
+# -Range: 0-300
+
+3.0000 Cl- + 1.0000 Ag+ = AgCl3--
+ -llnl_gamma 4.0
+ log_k +5.1310
+ -delta_H -47.7645 kJ/mol # Calculated enthalpy of reaction AgCl3-2
+# Enthalpy of formation: -105.94 kcal/mol
+ -analytic 4.3732e+000 2.9568e-002 3.9818e+003 -8.6428e+000 6.2131e+001
+# -Range: 0-300
+
+4.0000 Cl- + 1.0000 Ag+ = AgCl4---
+ -llnl_gamma 4.0
+ log_k +3.8050
+ -delta_H -32.4804 kJ/mol # Calculated enthalpy of reaction AgCl4-3
+# Enthalpy of formation: -142.22 kcal/mol
+ -analytic -1.6176e+001 2.9523e-002 0.0000e+000 0.0000e+000 9.9602e+005
+# -Range: 0-300
+
+1.0000 F- + 1.0000 Ag+ = AgF
+ -llnl_gamma 3.0
+ log_k -0.1668
+ -delta_H -9.298 kJ/mol # Calculated enthalpy of reaction AgF
+# Enthalpy of formation: -238.895 kJ/mol
+ -analytic -6.6024e+001 -2.2350e-002 1.9514e+003 2.6663e+001 3.3160e+001
+# -Range: 0-200
+
+1.0000 NO3- + 1.0000 Ag+ = AgNO3
+ -llnl_gamma 3.0
+ log_k -0.1979
+ -delta_H 4.45178 kJ/mol # Calculated enthalpy of reaction AgNO3
+# Enthalpy of formation: -23.09 kcal/mol
+ -analytic 7.3866e+001 2.6050e-002 -1.5923e+003 -3.0904e+001 -2.4868e+001
+# -Range: 0-300
+
+2.0000 HAcetate + 1.0000 Al+++ = Al(Acetate)2+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -5.595
+ -delta_H -46.8566 kJ/mol # Calculated enthalpy of reaction Al(Acetate)2+
+# Enthalpy of formation: -372.08 kcal/mol
+ -analytic -4.2528e+001 2.1431e-003 3.1658e+002 1.1585e+001 5.8604e+005
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Al+++ = Al(OH)2+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -10.5945
+ -delta_H 98.2822 kJ/mol # Calculated enthalpy of reaction Al(OH)2+
+# Enthalpy of formation: -241.825 kcal/mol
+ -analytic 4.4036e+001 2.0168e-002 -5.5455e+003 -1.6987e+001 -8.6545e+001
+# -Range: 0-300
+
+2.0000 SO4-- + 1.0000 Al+++ = Al(SO4)2-
+ -llnl_gamma 4.0
+ log_k +4.9000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Al(SO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+#28.0000 H2O + 13.0000 Al+++ = Al13O4(OH)24+7 +32.0000 H+
+# -llnl_gamma 6.0
+# log_k -98.73
+# -delta_H 0 # Not possible to calculate enthalpy of reaction Al13O4(OH)24+7
+# Enthalpy of formation: -0 kcal/mol
+
+#2.0000 H2O + 2.0000 Al+++ = Al2(OH)2++++ +2.0000 H+
+# -llnl_gamma 5.5
+# log_k -7.6902
+# -delta_H 0 # Not possible to calculate enthalpy of reaction Al2(OH)2+4
+# Enthalpy of formation: -0 kcal/mol
+
+#4.0000 H2O + 3.0000 Al+++ = Al3(OH)4+5 +4.0000 H+
+# -llnl_gamma 6.0
+# log_k -13.8803
+# -delta_H 0 # Not possible to calculate enthalpy of reaction Al3(OH)4+5
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Al+++ + 1.0000 HAcetate = AlAcetate++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -2.6923
+ -delta_H -18.1962 kJ/mol # Calculated enthalpy of reaction AlAcetate+2
+# Enthalpy of formation: -249.13 kcal/mol
+ -analytic -1.9847e+001 2.0058e-003 -2.3653e+002 5.5454e+000 3.2362e+005
+# -Range: 0-300
+
+1.0000 F- + 1.0000 Al+++ = AlF++
+ -llnl_gamma 4.5
+ log_k +7.0000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction AlF+2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 F- + 1.0000 Al+++ = AlF2+
+ -llnl_gamma 4.0
+ log_k +12.6000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction AlF2+
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 F- + 1.0000 Al+++ = AlF3
+ -llnl_gamma 3.0
+ log_k +16.7000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction AlF3
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 F- + 1.0000 Al+++ = AlF4-
+ -llnl_gamma 4.0
+ log_k +19.1000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction AlF4-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 HPO4-- + 1.0000 H+ + 1.0000 Al+++ = AlH2PO4++
+ -llnl_gamma 4.5
+ log_k +3.1000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction AlH2PO4+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 HPO4-- + 1.0000 Al+++ = AlHPO4+
+ -llnl_gamma 4.0
+ log_k +7.4000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction AlHPO4+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H2O + 1.0000 Al+++ = AlO2- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -22.8833
+ -delta_H 180.899 kJ/mol # Calculated enthalpy of reaction AlO2-
+# Enthalpy of formation: -222.079 kcal/mol
+ -analytic 1.0803e+001 -3.4379e-003 -9.7391e+003 0.0000e+000 0.0000e+000
+# -Range: 0-300
+
+1.0000 H2O + 1.0000 Al+++ = AlOH++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -4.9571
+ -delta_H 49.798 kJ/mol # Calculated enthalpy of reaction AlOH+2
+# Enthalpy of formation: -185.096 kcal/mol
+ -analytic -2.6224e-001 8.8816e-003 -1.8686e+003 -4.3195e-001 -2.9158e+001
+# -Range: 0-300
+
+1.0000 SO4-- + 1.0000 Al+++ = AlSO4+
+ -llnl_gamma 4.0
+ log_k +3.0100
+ -delta_H 0 # Not possible to calculate enthalpy of reaction AlSO4+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HCO3- + 1.0000 Am+++ = Am(CO3)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -8.3868
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)2-
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 HCO3- + 1.0000 Am+++ = Am(CO3)3--- +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -15.8302
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)3-3
+# Enthalpy of formation: -0 kcal/mol
+
+5.0000 HCO3- + 1.0000 Am++++ = Am(CO3)5-6 +5.0000 H+
+ -llnl_gamma 4.0
+ log_k -12.409
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)5-6
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H2O + 1.0000 Am+++ = Am(OH)2+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -14.1145
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)2+
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 H2O + 1.0000 Am+++ = Am(OH)3 +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -25.7218
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 SO4-- + 1.0000 Am+++ = Am(SO4)2-
+ -llnl_gamma 4.0
+ log_k +5.2407
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Am(SO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 HCO3- + 1.0000 Am+++ = AmCO3+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -2.5434
+ -delta_H 0 # Not possible to calculate enthalpy of reaction AmCO3+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Cl- + 1.0000 Am+++ = AmCl++
+ -llnl_gamma 4.5
+ log_k +1.0374
+ -delta_H 0 # Not possible to calculate enthalpy of reaction AmCl+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 F- + 1.0000 Am+++ = AmF++
+ -llnl_gamma 4.5
+ log_k +3.3601
+ -delta_H 0 # Not possible to calculate enthalpy of reaction AmF+2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 F- + 1.0000 Am+++ = AmF2+
+ -llnl_gamma 4.0
+ log_k +5.7204
+ -delta_H 0 # Not possible to calculate enthalpy of reaction AmF2+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 HPO4-- + 1.0000 H+ + 1.0000 Am+++ = AmH2PO4++
+ -llnl_gamma 4.5
+ log_k +11.4119
+ -delta_H 0 # Not possible to calculate enthalpy of reaction AmH2PO4+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 N3- + 1.0000 Am+++ = AmN3++
+ -llnl_gamma 4.5
+ log_k +1.6699
+ -delta_H 0 # Not possible to calculate enthalpy of reaction AmN3+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 NO3- + 1.0000 Am+++ = AmNO3++
+ -llnl_gamma 4.5
+ log_k +1.3104
+ -delta_H 0 # Not possible to calculate enthalpy of reaction AmNO3+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 H2O + 1.0000 Am+++ = AmOH++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -6.4072
+ -delta_H 0 # Not possible to calculate enthalpy of reaction AmOH+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 Am+++ = AmSO4+
+ -llnl_gamma 4.0
+ log_k +3.7703
+ -delta_H 0 # Not possible to calculate enthalpy of reaction AmSO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 H2AsO3- + 1.0000 H+ = As(OH)3
+ -llnl_gamma 3.0
+ log_k +9.2048
+ -delta_H -27.4054 kJ/mol # Calculated enthalpy of reaction As(OH)3
+# Enthalpy of formation: -742.2 kJ/mol
+ -analytic 1.3020e+002 4.7513e-002 -1.1999e+003 -5.2993e+001 -2.0422e+001
+# -Range: 0-200
+
+1.0000 H2AsO3- = AsO2- +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k 0.0111
+ -delta_H 0 # Not possible to calculate enthalpy of reaction AsO2-
+# Enthalpy of formation: -0 kcal/mol
+ -analytic -2.1509e+001 -1.7680e-002 -1.9261e+001 1.0841e+001 -2.9404e-001
+# -Range: 0-300
+
+1.0000 H2AsO3- = AsO2OH-- +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -11.0171
+ -delta_H 25.514 kJ/mol # Calculated enthalpy of reaction AsO2OH-2
+# Enthalpy of formation: -164.742 kcal/mol
+ -analytic 1.4309e+002 1.8620e-002 -6.8596e+003 -5.5222e+001 -1.0708e+002
+# -Range: 0-300
+
+1.0000 H2AsO4- + 1.0000 F- = AsO3F-- +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k +40.2451
+ -delta_H 0 # Not possible to calculate enthalpy of reaction AsO3F-2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 H2AsO4- = AsO4--- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -18.3604
+ -delta_H 21.4198 kJ/mol # Calculated enthalpy of reaction AsO4-3
+# Enthalpy of formation: -888.14 kJ/mol
+ -analytic -2.4979e+001 -1.2761e-002 2.8369e+003 3.4878e+000 -6.8736e+005
+# -Range: 0-300
+
+2.0000 HAcetate + 1.0000 Au+ = Au(Acetate)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -9.0013
+ -delta_H -8.91192 kJ/mol # Calculated enthalpy of reaction Au(Acetate)2-
+# Enthalpy of formation: -186.75 kcal/mol
+ -analytic -2.2338e+002 -4.6312e-002 7.0942e+003 8.2606e+001 1.1076e+002
+# -Range: 0-300
+
+1.0000 Au+ + 1.0000 HAcetate = AuAcetate +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -4.3174
+ -delta_H 0.87864 kJ/mol # Calculated enthalpy of reaction AuAcetate
+# Enthalpy of formation: -68.31 kcal/mol
+ -analytic -1.1812e+000 -4.1120e-003 -1.4752e+003 4.5665e-001 1.7019e+005
+# -Range: 0-300
+
+2.0000 B(OH)3 = B2O(OH)5- +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -18.6851
+ -delta_H 0 # Not possible to calculate enthalpy of reaction B2O(OH)5-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 F- + 1.0000 H+ + 1.0000 B(OH)3 = BF2(OH)2- +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k +6.6174
+ -delta_H 0 # Not possible to calculate enthalpy of reaction BF2(OH)2-
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 F- + 2.0000 H+ + 1.0000 B(OH)3 = BF3OH- +2.0000 H2O
+ -llnl_gamma 4.0
+ log_k +13.1908
+ -delta_H -178.577 kJ/mol # Calculated enthalpy of reaction BF3OH-
+# Enthalpy of formation: -403.317 kcal/mol
+ -analytic 3.3411e+002 -3.7303e-002 -8.6507e+003 -1.1345e+002 -1.3508e+002
+# -Range: 0-300
+
+4.0000 F- + 3.0000 H+ + 1.0000 B(OH)3 = BF4- +3.0000 H2O
+ -llnl_gamma 4.0
+ log_k +18.0049
+ -delta_H -16.4473 kJ/mol # Calculated enthalpy of reaction BF4-
+# Enthalpy of formation: -376.4 kcal/mol
+ -analytic 2.5491e+002 1.0443e-001 -3.3332e+003 -1.0378e+002 -5.2087e+001
+# -Range: 0-300
+
+1.0000 B(OH)3 = BO2- +1.0000 H+ +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k -9.2449
+ -delta_H 16.3302 kJ/mol # Calculated enthalpy of reaction BO2-
+# Enthalpy of formation: -184.6 kcal/mol
+ -analytic -1.0500e+002 -3.3447e-002 1.4706e+003 4.0724e+001 2.2978e+001
+# -Range: 0-300
+
+2.0000 HAcetate + 1.0000 Ba++ = Ba(Acetate)2 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -8.0118
+ -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Ba(Acetate)2
+# Enthalpy of formation: -358.01 kcal/mol
+ -analytic -1.4566e+001 3.1394e-004 -3.9564e+003 5.1906e+000 6.1407e+005
+# -Range: 0-300
+
+1.0000 O_phthalate-2 + 1.0000 Ba++ = Ba(O_phthalate)
+ -llnl_gamma 3.0
+ log_k +2.3300
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ba(O_phthalate)
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 H2O + 1.0000 Ba++ + 1.0000 B(OH)3 = BaB(OH)4+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -7.8012
+ -delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Ba++ + 1.0000 HAcetate = BaAcetate+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -3.7677
+ -delta_H 7.322 kJ/mol # Calculated enthalpy of reaction BaAcetate+
+# Enthalpy of formation: -242.85 kcal/mol
+ -analytic -1.5623e+001 2.9282e-003 -3.9534e+002 4.3959e+000 1.2829e+005
+# -Range: 0-300
+
+1.0000 HCO3- + 1.0000 Ba++ = BaCO3 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -7.6834
+ -delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3
+# Enthalpy of formation: -285.85 kcal/mol
+ -analytic 2.1878e+002 5.2368e-002 -8.2472e+003 -8.6644e+001 -1.2875e+002
+# -Range: 0-300
+
+1.0000 Cl- + 1.0000 Ba++ = BaCl+
+ -llnl_gamma 4.0
+ log_k -0.4977
+ -delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+
+# Enthalpy of formation: -165.77 kcal/mol
+ -analytic 1.1016e+002 4.2325e-002 -2.8039e+003 -4.6010e+001 -4.3785e+001
+# -Range: 0-300
+
+1.0000 F- + 1.0000 Ba++ = BaF+
+ -llnl_gamma 4.0
+ log_k -0.1833
+ -delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+
+# Enthalpy of formation: -206.51 kcal/mol
+ -analytic 1.0349e+002 4.0336e-002 -2.5195e+003 -4.3334e+001 -3.9346e+001
+# -Range: 0-300
+
+1.0000 NO3- + 1.0000 Ba++ = BaNO3+
+ -llnl_gamma 4.0
+ log_k +0.9000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 H2O + 1.0000 Ba++ = BaOH+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -13.47
+ -delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HAcetate + 1.0000 Be++ = Be(Acetate)2 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -6.8023
+ -delta_H -52.4255 kJ/mol # Calculated enthalpy of reaction Be(Acetate)2
+# Enthalpy of formation: -336.23 kcal/mol
+ -analytic -3.5242e+001 5.1285e-003 -4.8914e+002 8.2862e+000 7.1774e+005
+# -Range: 0-300
+
+1.0000 Be++ + 1.0000 HAcetate = BeAcetate+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -3.1079
+ -delta_H -22.761 kJ/mol # Calculated enthalpy of reaction BeAcetate+
+# Enthalpy of formation: -213.04 kcal/mol
+ -analytic -1.9418e+001 5.2172e-004 -8.5071e+001 5.2755e+000 3.0215e+005
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Be++ = BeO2-- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -32.161
+ -delta_H 163.737 kJ/mol # Calculated enthalpy of reaction BeO2-2
+# Enthalpy of formation: -189 kcal/mol
+ -analytic 7.0860e+000 -3.8474e-002 -1.1400e+004 4.2138e+000 -1.7789e+002
+# -Range: 0-300
+
+2.0000 H+ + 2.0000 Br- + 0.5000 O2 = Br2 +1.0000 H2O
+ -llnl_gamma 3.0
+ log_k +5.6834
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Br2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 HCO3- + 1.0000 H+ = CO2 +1.0000 H2O
+ -CO2_llnl_gamma
+ log_k +6.3447
+ -delta_H -9.7027 kJ/mol # Calculated enthalpy of reaction CO2
+# Enthalpy of formation: -98.9 kcal/mol
+ -analytic -1.0534e+001 2.1746e-002 2.5216e+003 7.9125e-001 3.9351e+001
+# -Range: 0-300
+
+1.0000 HCO3- = CO3-- +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -10.3288
+ -delta_H 14.6984 kJ/mol # Calculated enthalpy of reaction CO3-2
+# Enthalpy of formation: -161.385 kcal/mol
+ -analytic -6.9958e+001 -3.3526e-002 -7.0846e+001 2.8224e+001 -1.0849e+000
+# -Range: 0-300
+
+2.0000 HAcetate + 1.0000 Ca++ = Ca(Acetate)2 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -7.3814
+ -delta_H -2.7196 kJ/mol # Calculated enthalpy of reaction Ca(Acetate)2
+# Enthalpy of formation: -362.65 kcal/mol
+ -analytic -1.0320e+001 4.0012e-003 -3.6281e+003 2.4421e+000 7.0175e+005
+# -Range: 0-300
+
+1.0000 O_phthalate-2 + 1.0000 Ca++ = Ca(O_phthalate)
+ -llnl_gamma 3.0
+ log_k +2.4200
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ca(O_phthalate)
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 H2O + 1.0000 Ca++ + 1.0000 B(OH)3 = CaB(OH)4+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -7.4222
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CaB(OH)4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Ca++ + 1.0000 HAcetate = CaAcetate+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -3.8263
+ -delta_H 1.17152 kJ/mol # Calculated enthalpy of reaction CaAcetate+
+# Enthalpy of formation: -245.62 kcal/mol
+ -analytic -8.8826e+000 3.1672e-003 -1.0764e+003 2.0526e+000 2.3599e+005
+# -Range: 0-300
+
+1.0000 HCO3- + 1.0000 Ca++ = CaCO3 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -7.0017
+ -delta_H 30.5767 kJ/mol # Calculated enthalpy of reaction CaCO3
+# Enthalpy of formation: -287.39 kcal/mol
+ -analytic 2.3045e+002 5.5350e-002 -8.5056e+003 -9.1096e+001 -1.3279e+002
+# -Range: 0-300
+
+1.0000 Cl- + 1.0000 Ca++ = CaCl+
+ -llnl_gamma 4.0
+ log_k -0.6956
+ -delta_H 2.02087 kJ/mol # Calculated enthalpy of reaction CaCl+
+# Enthalpy of formation: -169.25 kcal/mol
+ -analytic 8.1498e+001 3.8387e-002 -1.3763e+003 -3.5968e+001 -2.1501e+001
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 Ca++ = CaCl2
+ -llnl_gamma 3.0
+ log_k -0.6436
+ -delta_H -5.8325 kJ/mol # Calculated enthalpy of reaction CaCl2
+# Enthalpy of formation: -211.06 kcal/mol
+ -analytic 1.8178e+002 7.6910e-002 -3.1088e+003 -7.8760e+001 -4.8563e+001
+# -Range: 0-300
+
+1.0000 F- + 1.0000 Ca++ = CaF+
+ -llnl_gamma 4.0
+ log_k +0.6817
+ -delta_H 5.6484 kJ/mol # Calculated enthalpy of reaction CaF+
+# Enthalpy of formation: -208.6 kcal/mol
+ -analytic 7.8058e+001 3.8276e-002 -1.3289e+003 -3.4071e+001 -2.0759e+001
+# -Range: 0-300
+
+1.0000 HPO4-- + 1.0000 H+ + 1.0000 Ca++ = CaH2PO4+
+ -llnl_gamma 4.0
+ log_k +1.4000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CaH2PO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 HCO3- + 1.0000 Ca++ = CaHCO3+
+ -llnl_gamma 4.0
+ log_k +1.0467
+ -delta_H 1.45603 kJ/mol # Calculated enthalpy of reaction CaHCO3+
+# Enthalpy of formation: -294.35 kcal/mol
+ -analytic 5.5985e+001 3.4639e-002 -3.6972e+002 -2.5864e+001 -5.7859e+000
+# -Range: 0-300
+
+1.0000 HPO4-- + 1.0000 Ca++ = CaHPO4
+ -llnl_gamma 3.0
+ log_k +2.7400
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CaHPO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 NO3- + 1.0000 Ca++ = CaNO3+
+ -llnl_gamma 4.0
+ log_k +0.7000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CaNO3+
+# Enthalpy of formation: -0 kcal/mol
+
+#1.0000 H2O + 1.0000 Ca++ = CaOH+ +1.0000 H+
+# -llnl_gamma 4.0
+# log_k -12.85
+# -delta_H 0 # Not possible to calculate enthalpy of reaction CaOH+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Ca++ = CaP2O7-- +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k +3.0537
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CaP2O7-2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 HPO4-- + 1.0000 Ca++ = CaPO4- +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -5.8618
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CaPO4-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 Ca++ = CaSO4
+ -llnl_gamma 3.0
+ log_k +2.1111
+ -delta_H 5.4392 kJ/mol # Calculated enthalpy of reaction CaSO4
+# Enthalpy of formation: -345.9 kcal/mol
+ -analytic 2.8618e+002 8.4084e-002 -7.6880e+003 -1.1449e+002 -1.2005e+002
+# -Range: 0-300
+
+2.0000 HAcetate + 1.0000 Cd++ = Cd(Acetate)2 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -6.3625
+ -delta_H -17.4891 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)2
+# Enthalpy of formation: -254.52 kcal/mol
+ -analytic -1.9344e+001 2.5894e-003 -3.2847e+003 5.8489e+000 7.8041e+005
+# -Range: 0-300
+
+3.0000 HAcetate + 1.0000 Cd++ = Cd(Acetate)3- +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -10.8558
+ -delta_H -40.0409 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)3-
+# Enthalpy of formation: -376.01 kcal/mol
+ -analytic 4.8290e+001 -3.4317e-003 -1.5122e+004 -1.3203e+001 2.2479e+006
+# -Range: 0-300
+
+4.0000 HAcetate + 1.0000 Cd++ = Cd(Acetate)4-- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -16.9163
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Acetate)4-2
+# Enthalpy of formation: -0 kcal/mol
+
+ 2.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)2
+ -llnl_gamma 3.0
+ log_k +10.3551
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)2
+ # Enthalpy of formation: -0 kcal/mol
+
+ 3.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)3-
+ -llnl_gamma 4.0
+ log_k +14.8191
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)3-
+ # Enthalpy of formation: -0 kcal/mol
+
+ 4.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)4--
+ -llnl_gamma 4.0
+ log_k +18.2670
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)4-2
+ # Enthalpy of formation: -0 kcal/mol
+
+
+2.0000 HCO3- + 1.0000 Cd++ = Cd(CO3)2-- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -14.2576
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(CO3)2-2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 N3- + 1.0000 Cd++ = Cd(N3)2
+ -llnl_gamma 0.0
+ log_k +2.4606
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)2
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 N3- + 1.0000 Cd++ = Cd(N3)3-
+ -llnl_gamma 4.0
+ log_k +3.1263
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)3-
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 N3- + 1.0000 Cd++ = Cd(N3)4--
+ -llnl_gamma 4.0
+ log_k +3.4942
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)4-2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 NH3 + 1.0000 Cd++ = Cd(NH3)++
+ -llnl_gamma 4.5
+ log_k +2.5295
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(NH3)+2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 NH3 + 1.0000 Cd++ = Cd(NH3)2++
+ -llnl_gamma 4.5
+ log_k +4.8760
+ -delta_H -27.6533 kJ/mol # Calculated enthalpy of reaction Cd(NH3)2+2
+# Enthalpy of formation: -266.225 kJ/mol
+ -analytic 1.0738e+002 1.6071e-003 -3.2536e+003 -3.7202e+001 -5.0801e+001
+# -Range: 0-300
+
+4.0000 NH3 + 1.0000 Cd++ = Cd(NH3)4++
+ -llnl_gamma 4.5
+ log_k +7.2914
+ -delta_H -49.0684 kJ/mol # Calculated enthalpy of reaction Cd(NH3)4+2
+# Enthalpy of formation: -450.314 kJ/mol
+ -analytic 1.5670e+002 -9.4949e-003 -5.0986e+003 -5.2316e+001 -7.9603e+001
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Cd++ = Cd(OH)2 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -20.3402
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)2
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 H2O + 1.0000 Cd++ = Cd(OH)3- +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -33.2852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)3-
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 H2O + 1.0000 Cd++ = Cd(OH)4-- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -47.3303
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)4-2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 H2O + 1.0000 Cl- + 1.0000 Cd++ = Cd(OH)Cl +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -7.4328
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)Cl
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 Thiocyanate- + 1.0000 Cd++ = Cd(Thiocyanate)2
+ -llnl_gamma 3.0
+ log_k +1.8649
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)2
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 Thiocyanate- + 1.0000 Cd++ = Cd(Thiocyanate)3-
+ -llnl_gamma 4.0
+ log_k +1.9000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)3-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 Cd++ + 1.0000 H2O = Cd2OH+++ +1.0000 H+
+ -llnl_gamma 5.0
+ log_k -9.3851
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cd2OH+3
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 H2O + 4.0000 Cd++ = Cd4(OH)4++++ +4.0000 H+
+ -llnl_gamma 5.5
+ log_k -362.1263
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cd4(OH)4+4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Cd++ + 1.0000 Br- = CdBr+
+ -llnl_gamma 4.0
+ log_k +2.1424
+ -delta_H -3.35588 kJ/mol # Calculated enthalpy of reaction CdBr+
+# Enthalpy of formation: -200.757 kJ/mol
+ -analytic 1.4922e+002 5.0059e-002 -3.3035e+003 -6.0984e+001 -5.1593e+001
+# -Range: 0-300
+
+2.0000 Br- + 1.0000 Cd++ = CdBr2
+ -llnl_gamma 3.0
+ log_k +2.8614
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr2
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 Br- + 1.0000 Cd++ = CdBr3-
+ -llnl_gamma 4.0
+ log_k +3.0968
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr3-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Cd++ + 1.0000 HAcetate = CdAcetate+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -2.8294
+ -delta_H -7.02912 kJ/mol # Calculated enthalpy of reaction CdAcetate+
+# Enthalpy of formation: -135.92 kcal/mol
+ -analytic -8.8425e+000 1.7178e-003 -1.1758e+003 2.4435e+000 3.0321e+005
+# -Range: 0-300
+
+1.0000 Cd++ + 1.0000 Cyanide- = CdCyanide+
+ -llnl_gamma 4.0
+ log_k +5.3129
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CdCyanide+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 HCO3- + 1.0000 Cd++ = CdCO3 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -7.3288
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CdCO3
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Cl- + 1.0000 Cd++ = CdCl+
+ -llnl_gamma 4.0
+ log_k +2.7059
+ -delta_H 2.33843 kJ/mol # Calculated enthalpy of reaction CdCl+
+# Enthalpy of formation: -240.639 kJ/mol
+2.0000 Cl- + 1.0000 Cd++ = CdCl2
+ -llnl_gamma 3.0
+ log_k +3.3384
+ -delta_H 5.1261 kJ/mol # Calculated enthalpy of reaction CdCl2
+# Enthalpy of formation: -404.931 kJ/mol
+ -analytic 1.4052e+002 4.9221e-002 -3.2625e+003 -5.6946e+001 -5.5451e+001
+# -Range: 0-200
+
+3.0000 Cl- + 1.0000 Cd++ = CdCl3-
+ -llnl_gamma 4.0
+ log_k +2.7112
+ -delta_H 15.9388 kJ/mol # Calculated enthalpy of reaction CdCl3-
+# Enthalpy of formation: -561.198 kJ/mol
+ -analytic 3.5108e+002 1.0219e-001 -9.9103e+003 -1.3965e+002 -1.5474e+002
+# -Range: 0-300
+
+1.0000 HCO3- + 1.0000 Cd++ = CdHCO3+
+ -llnl_gamma 4.0
+ log_k +1.5000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CdHCO3+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 I- + 1.0000 Cd++ = CdI+
+ -llnl_gamma 4.0
+ log_k +2.0710
+ -delta_H -9.02584 kJ/mol # Calculated enthalpy of reaction CdI+
+# Enthalpy of formation: -141.826 kJ/mol
+ -analytic 1.5019e+002 5.0320e-002 -3.0810e+003 -6.1738e+001 -4.8120e+001
+# -Range: 0-300
+
+2.0000 I- + 1.0000 Cd++ = CdI2
+ -llnl_gamma 3.0
+ log_k +3.4685
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CdI2
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 I- + 1.0000 Cd++ = CdI3-
+ -llnl_gamma 4.0
+ log_k +4.5506
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CdI3-
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 I- + 1.0000 Cd++ = CdI4--
+ -llnl_gamma 4.0
+ log_k +5.3524
+ -delta_H -38.8566 kJ/mol # Calculated enthalpy of reaction CdI4-2
+# Enthalpy of formation: -342.364 kJ/mol
+ -analytic 4.3154e+002 1.4257e-001 -8.4464e+003 -1.7795e+002 -1.3193e+002
+# -Range: 0-300
+
+1.0000 N3- + 1.0000 Cd++ = CdN3+
+ -llnl_gamma 4.0
+ log_k +1.4970
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CdN3+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 NO2- + 1.0000 Cd++ = CdNO2+
+ -llnl_gamma 4.0
+ log_k +2.3700
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CdNO2+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 H2O + 1.0000 Cd++ = CdOH+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -10.0751
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CdOH+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Cd++ = CdP2O7-- +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k +4.8094
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CdP2O7-2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Thiocyanate- + 1.0000 Cd++ = CdThiocyanate+
+ -llnl_gamma 4.0
+ log_k +1.3218
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CdThiocyanate+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 Cd++ = CdSO4
+ -llnl_gamma 3.0
+ log_k +0.0028
+ -delta_H 0.20436 kJ/mol # Calculated enthalpy of reaction CdSO4
+# Enthalpy of formation: -985.295 kJ/mol
+ -analytic -8.9926e+000 -1.9109e-003 2.7454e+002 3.4949e+000 4.6651e+000
+# -Range: 0-200
+
+1.0000 SeO4-- + 1.0000 Cd++ = CdSeO4
+ -llnl_gamma 3.0
+ log_k +2.2700
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CdSeO4
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HAcetate + 1.0000 Ce+++ = Ce(Acetate)2+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -4.8159
+ -delta_H -22.9702 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)2+
+# Enthalpy of formation: -405.09 kcal/mol
+ -analytic -3.4653e+001 2.0716e-004 -6.3400e+002 1.0678e+001 4.8922e+005
+# -Range: 0-300
+
+3.0000 HAcetate + 1.0000 Ce+++ = Ce(Acetate)3 +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -8.151
+ -delta_H -38.7438 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)3
+# Enthalpy of formation: -524.96 kcal/mol
+ -analytic -2.3361e+001 2.3896e-003 -1.8035e+003 5.0888e+000 7.1021e+005
+# -Range: 0-300
+
+2.0000 HCO3- + 1.0000 Ce+++ = Ce(CO3)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -8.1576
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Ce+++ = Ce(HPO4)2-
+ -llnl_gamma 4.0
+ log_k +8.7000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H2O + 1.0000 Ce++++ = Ce(OH)2++ +2.0000 H+
+ -llnl_gamma 4.5
+ log_k +2.0098
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Ce+++ = Ce(PO4)2--- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -6.1437
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H2O + 2.0000 Ce++++ = Ce2(OH)2+6 +2.0000 H+
+ -llnl_gamma 6.0
+ log_k +3.0098
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6
+# Enthalpy of formation: -0 kcal/mol
+
+5.0000 H2O + 3.0000 Ce+++ = Ce3(OH)5++++ +5.0000 H+
+ -llnl_gamma 5.5
+ log_k -33.4754
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Ce+++ + 1.0000 Br- = CeBr++
+ -llnl_gamma 4.5
+ log_k +0.3797
+ -delta_H 3.0585 kJ/mol # Calculated enthalpy of reaction CeBr+2
+# Enthalpy of formation: -195.709 kcal/mol
+ -analytic 7.5790e+001 3.6040e-002 -1.2647e+003 -3.3094e+001 -1.9757e+001
+# -Range: 0-300
+
+1.0000 Ce+++ + 1.0000 HAcetate = CeAcetate++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -2.0304
+ -delta_H -12.0918 kJ/mol # Calculated enthalpy of reaction CeAcetate+2
+# Enthalpy of formation: -286.39 kcal/mol
+ -analytic -1.6080e+001 6.6239e-004 -6.0721e+002 5.0845e+000 2.9512e+005
+# -Range: 0-300
+
+1.0000 HCO3- + 1.0000 Ce+++ = CeCO3+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -2.9284
+ -delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+
+# Enthalpy of formation: -309.988 kcal/mol
+ -analytic 2.3292e+002 5.3153e-002 -7.1180e+003 -9.2061e+001 -1.1114e+002
+# -Range: 0-300
+
+1.0000 Cl- + 1.0000 Ce+++ = CeCl++
+ -llnl_gamma 4.5
+ log_k +0.3086
+ -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2
+# Enthalpy of formation: -203.8 kcal/mol
+ -analytic 8.3534e+001 3.8166e-002 -2.0058e+003 -3.5504e+001 -3.1324e+001
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 Ce+++ = CeCl2+
+ -llnl_gamma 4.0
+ log_k +0.0308
+ -delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+
+# Enthalpy of formation: -242.3 kcal/mol
+ -analytic 2.3011e+002 8.1428e-002 -6.1292e+003 -9.4468e+001 -9.5708e+001
+# -Range: 0-300
+
+3.0000 Cl- + 1.0000 Ce+++ = CeCl3
+ -llnl_gamma 3.0
+ log_k -0.3936
+ -delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3
+# Enthalpy of formation: -283.5 kcal/mol
+ -analytic 4.4073e+002 1.2994e-001 -1.2308e+004 -1.7722e+002 -1.9218e+002
+# -Range: 0-300
+
+4.0000 Cl- + 1.0000 Ce+++ = CeCl4-
+ -llnl_gamma 4.0
+ log_k -0.7447
+ -delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4-
+# Enthalpy of formation: -327.6 kcal/mol
+ -analytic 5.2230e+002 1.3490e-001 -1.4859e+004 -2.0747e+002 -2.3201e+002
+# -Range: 0-300
+
+1.0000 ClO4- + 1.0000 Ce+++ = CeClO4++
+ -llnl_gamma 4.5
+ log_k +1.9102
+ -delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2
+# Enthalpy of formation: -210.026 kcal/mol
+ -analytic -1.3609e+001 1.8115e-002 3.9869e+003 -1.3033e+000 6.2215e+001
+# -Range: 0-300
+
+1.0000 F- + 1.0000 Ce+++ = CeF++
+ -llnl_gamma 4.5
+ log_k +4.2221
+ -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2
+# Enthalpy of formation: -242 kcal/mol
+ -analytic 1.0303e+002 4.1730e-002 -2.8424e+003 -4.1094e+001 -4.4383e+001
+# -Range: 0-300
+
+2.0000 F- + 1.0000 Ce+++ = CeF2+
+ -llnl_gamma 4.0
+ log_k +7.2714
+ -delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+
+# Enthalpy of formation: -324.1 kcal/mol
+ -analytic 2.5063e+002 8.5224e-002 -6.2219e+003 -1.0017e+002 -9.7160e+001
+# -Range: 0-300
+
+3.0000 F- + 1.0000 Ce+++ = CeF3
+ -llnl_gamma 3.0
+ log_k +9.5144
+ -delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3
+# Enthalpy of formation: -409.3 kcal/mol
+ -analytic 4.6919e+002 1.3664e-001 -1.1745e+004 -1.8629e+002 -1.8340e+002
+# -Range: 0-300
+
+4.0000 F- + 1.0000 Ce+++ = CeF4-
+ -llnl_gamma 4.0
+ log_k +11.3909
+ -delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4-
+# Enthalpy of formation: -498.9 kcal/mol
+ -analytic 5.3522e+002 1.3856e-001 -1.2722e+004 -2.1112e+002 -1.9868e+002
+# -Range: 0-300
+
+1.0000 HPO4-- + 1.0000 H+ + 1.0000 Ce+++ = CeH2PO4++
+ -llnl_gamma 4.5
+ log_k +9.6684
+ -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2
+# Enthalpy of formation: -480.1 kcal/mol
+ -analytic 1.1338e+002 6.3771e-002 5.2908e+001 -4.9649e+001 7.9189e-001
+# -Range: 0-300
+
+1.0000 HCO3- + 1.0000 Ce+++ = CeHCO3++
+ -llnl_gamma 4.5
+ log_k +1.9190
+ -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2
+# Enthalpy of formation: -330.2 kcal/mol
+ -analytic 4.4441e+001 3.2077e-002 -3.0714e+002 -2.0622e+001 -4.8060e+000
+# -Range: 0-300
+
+1.0000 HPO4-- + 1.0000 Ce+++ = CeHPO4+
+ -llnl_gamma 4.0
+ log_k +5.2000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 IO3- + 1.0000 Ce+++ = CeIO3++
+ -llnl_gamma 4.5
+ log_k +1.9000
+ -delta_H -21.1627 kJ/mol # Calculated enthalpy of reaction CeIO3+2
+# Enthalpy of formation: -225.358 kcal/mol
+ -analytic 3.3756e+001 2.8528e-002 1.2847e+003 -1.8042e+001 2.0036e+001
+# -Range: 0-300
+
+1.0000 NO3- + 1.0000 Ce+++ = CeNO3++
+ -llnl_gamma 4.5
+ log_k +1.3143
+ -delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2
+# Enthalpy of formation: -223.2 kcal/mol
+ -analytic 2.2772e+001 2.5931e-002 1.9950e+003 -1.4490e+001 3.1124e+001
+# -Range: 0-300
+
+1.0000 H2O + 1.0000 Ce+++ = CeO+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -16.4103
+ -delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+
+# Enthalpy of formation: -208.9 kcal/mol
+ -analytic 1.9881e+002 3.1302e-002 -1.4331e+004 -7.1323e+001 -2.2368e+002
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Ce+++ = CeO2- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -38.758
+ -delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2-
+# Enthalpy of formation: -230.3 kcal/mol
+ -analytic 1.0059e+002 3.4824e-003 -1.5873e+004 -3.3056e+001 -4.7656e+005
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Ce+++ = CeO2H +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -26.1503
+ -delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H
+# Enthalpy of formation: -249.5 kcal/mol
+ -analytic 3.5650e+002 4.6708e-002 -2.4320e+004 -1.2731e+002 -3.7959e+002
+# -Range: 0-300
+
+1.0000 H2O + 1.0000 Ce+++ = CeOH++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -8.4206
+ -delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2
+# Enthalpy of formation: -218.2 kcal/mol
+ -analytic 7.5809e+001 1.2863e-002 -6.7244e+003 -2.6473e+001 -1.0495e+002
+# -Range: 0-300
+
+1.0000 H2O + 1.0000 Ce++++ = CeOH+++ +1.0000 H+
+ -llnl_gamma 5.0
+ log_k +3.2049
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 HPO4-- + 1.0000 Ce+++ = CePO4 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -0.9718
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 Ce+++ = CeSO4+
+ -llnl_gamma 4.0
+ log_k -3.687
+ -delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+
+# Enthalpy of formation: -380.2 kcal/mol
+ -analytic 3.0156e+002 8.5149e-002 -1.1025e+004 -1.1866e+002 -1.7213e+002
+# -Range: 0-300
+
+2.0000 HAcetate + 1.0000 Co++ = Co(Acetate)2 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -7.1468
+ -delta_H -22.4262 kJ/mol # Calculated enthalpy of reaction Co(Acetate)2
+# Enthalpy of formation: -251.46 kcal/mol
+ -analytic -2.0661e+001 2.9014e-003 -2.2146e+003 5.1702e+000 6.4968e+005
+# -Range: 0-300
+
+3.0000 HAcetate + 1.0000 Co++ = Co(Acetate)3- +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -11.281
+ -delta_H -48.2415 kJ/mol # Calculated enthalpy of reaction Co(Acetate)3-
+# Enthalpy of formation: -373.73 kcal/mol
+ -analytic 6.3384e+001 -4.0669e-003 -1.4715e+004 -1.9518e+001 2.1524e+006
+# -Range: 0-300
+
+2.0000 HS- + 1.0000 Co++ = Co(HS)2
+ -llnl_gamma 3.0
+ log_k +9.0306
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Co(HS)2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H2O + 1.0000 Co++ = Co(OH)2 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -18.8
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 H2O + 1.0000 Co++ = Co(OH)4-- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -45.7803
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)4-2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 H2O + 2.0000 Co++ = Co2OH+++ +1.0000 H+
+ -llnl_gamma 5.0
+ log_k -11.2
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Co2OH+3
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 H2O + 4.0000 Co++ = Co4(OH)4++++ +4.0000 H+
+ -llnl_gamma 5.5
+ log_k -30.3803
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Co4(OH)4+4
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 Br- + 1.0000 Co++ = CoBr2
+ -llnl_gamma 3.0
+ log_k -0.0358
+ -delta_H -0.56568 kJ/mol # Calculated enthalpy of reaction CoBr2
+# Enthalpy of formation: -301.73 kJ/mol
+ -analytic 5.8731e+000 8.0908e-004 -1.8986e+002 -2.2295e+000 -3.2261e+000
+# -Range: 0-200
+
+1.0000 Co++ + 1.0000 HAcetate = CoAcetate+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -3.2985
+ -delta_H -8.70272 kJ/mol # Calculated enthalpy of reaction CoAcetate+
+# Enthalpy of formation: -132.08 kcal/mol
+ -analytic -5.4858e+000 1.9147e-003 -1.1292e+003 9.0555e-001 2.8223e+005
+# -Range: 0-300
+
+1.0000 Co++ + 1.0000 Cl- = CoCl+
+ -llnl_gamma 4.0
+ log_k +0.1547
+ -delta_H 1.71962 kJ/mol # Calculated enthalpy of reaction CoCl+
+# Enthalpy of formation: -53.422 kcal/mol
+ -analytic 1.5234e+002 5.6958e-002 -3.3258e+003 -6.3849e+001 -5.1942e+001
+# -Range: 0-300
+
+1.0000 HS- + 1.0000 Co++ = CoHS+
+ -llnl_gamma 4.0
+ log_k +5.9813
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CoHS+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 I- + 1.0000 Co++ = CoI2
+ -llnl_gamma 3.0
+ log_k -0.0944
+ -delta_H 3.1774 kJ/mol # Calculated enthalpy of reaction CoI2
+# Enthalpy of formation: -168.785 kJ/mol
+ -analytic 3.6029e+001 1.0128e-002 -1.1219e+003 -1.4301e+001 -1.9064e+001
+# -Range: 0-200
+
+1.0000 NO3- + 1.0000 Co++ = CoNO3+
+ -llnl_gamma 4.0
+ log_k +0.2000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CoNO3+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Co++ + S2O3-- = CoS2O3
+ -llnl_gamma 3.0
+ log_k 0.8063
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CoS2O3
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 Co++ = CoSO4
+ -llnl_gamma 3.0
+ log_k +0.0436
+ -delta_H 0.3842 kJ/mol # Calculated enthalpy of reaction CoSO4
+# Enthalpy of formation: -967.375 kJ/mol
+ -analytic 2.4606e+000 1.0086e-003 -6.1450e+001 -1.0148e+000 -1.0444e+000
+# -Range: 0-200
+
+1.0000 SeO4-- + 1.0000 Co++ = CoSeO4
+ -llnl_gamma 3.0
+ log_k +2.7000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO4
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H2O + 1.0000 Cr+++ = Cr(OH)2+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -9.7
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)2+
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 H2O + 1.0000 Cr+++ = Cr(OH)3 +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -18
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)3
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 H2O + 1.0000 Cr+++ = Cr(OH)4- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -27.4
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)4-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H2O + 2.0000 Cr+++ = Cr2(OH)2++++ +2.0000 H+
+ -llnl_gamma 5.5
+ log_k -5.06
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cr2(OH)2+4
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H+ + 2.0000 CrO4-- = Cr2O7-- +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k +14.5192
+ -delta_H -13.8783 kJ/mol # Calculated enthalpy of reaction Cr2O7-2
+# Enthalpy of formation: -356.2 kcal/mol
+ -analytic 1.3749e+002 6.5773e-002 -7.9472e+002 -5.6525e+001 -1.2441e+001
+# -Range: 0-300
+
+4.0000 H2O + 3.0000 Cr+++ = Cr3(OH)4+5 +4.0000 H+
+ -llnl_gamma 6.0
+ log_k -8.15
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cr3(OH)4+5
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Cr+++ + 1.0000 Br- = CrBr++
+ -llnl_gamma 4.5
+ log_k -2.7813
+ -delta_H 33.564 kJ/mol # Calculated enthalpy of reaction CrBr+2
+# Enthalpy of formation: -78.018 kcal/mol
+ -analytic 9.4384e+001 3.4704e-002 -3.6750e+003 -3.8461e+001 -5.7373e+001
+# -Range: 0-300
+
+1.0000 Cr+++ + 1.0000 Cl- = CrCl++
+ -llnl_gamma 4.5
+ log_k -0.149
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CrCl+2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 Cl- + 1.0000 Cr+++ = CrCl2+
+ -llnl_gamma 4.0
+ log_k +0.1596
+ -delta_H 41.2919 kJ/mol # Calculated enthalpy of reaction CrCl2+
+# Enthalpy of formation: -126.997 kcal/mol
+ -analytic 2.0114e+002 7.3878e-002 -6.2218e+003 -8.1677e+001 -9.7144e+001
+# -Range: 0-300
+
+1.0000 Cl- + 2.000 H+ + 1.0000 CrO4-- = CrO3Cl- + 1.0000 H2O
+ -llnl_gamma 4.0
+ log_k 7.5270
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CrO3Cl-
+# Enthalpy of formation: -0 kcal/mol
+ -analytic 2.7423e+002 1.0013e-001 -6.0072e+003 -1.1168e+002 -9.3817e+001
+# -Range: 0-300
+
+1.0000 H2O + 1.0000 Cr+++ = CrOH++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -4
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CrOH+2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HAcetate + 1.0000 Cs+ = Cs(Acetate)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -9.771
+ -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Cs(Acetate)2-
+# Enthalpy of formation: -293.57 kcal/mol
+ -analytic -1.6956e+002 -4.0378e-002 4.5773e+003 6.3241e+001 7.1475e+001
+# -Range: 0-300
+
+1.0000 Cs+ + 1.0000 Br- = CsBr
+ -llnl_gamma 3.0
+ log_k -0.2712
+ -delta_H 10.9621 kJ/mol # Calculated enthalpy of reaction CsBr
+# Enthalpy of formation: -88.09 kcal/mol
+ -analytic 1.2064e+002 3.2000e-002 -3.8770e+003 -4.7458e+001 -6.0533e+001
+# -Range: 0-300
+
+1.0000 Cs+ + 1.0000 HAcetate = CsAcetate +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -4.7352
+ -delta_H 6.0668 kJ/mol # Calculated enthalpy of reaction CsAcetate
+# Enthalpy of formation: -176.32 kcal/mol
+ -analytic 2.4280e+001 -2.8642e-003 -3.1339e+003 -8.1616e+000 2.2684e+005
+# -Range: 0-300
+
+1.0000 Cs+ + 1.0000 Cl- = CsCl
+ -llnl_gamma 3.0
+ log_k -0.1385
+ -delta_H 2.73215 kJ/mol # Calculated enthalpy of reaction CsCl
+# Enthalpy of formation: -100.95 kcal/mol
+ -analytic 1.2472e+002 3.3730e-002 -3.9130e+003 -4.9212e+001 -6.1096e+001
+# -Range: 0-300
+
+1.0000 I- + 1.0000 Cs+ = CsI
+ -llnl_gamma 3.0
+ log_k +0.2639
+ -delta_H -6.56888 kJ/mol # Calculated enthalpy of reaction CsI
+# Enthalpy of formation: -76.84 kcal/mol
+ -analytic 1.1555e+002 3.1419e-002 -3.3496e+003 -4.5828e+001 -5.2302e+001
+# -Range: 0-300
+
+2.0000 HAcetate + 1.0000 Cu++ = Cu(Acetate)2 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -5.8824
+ -delta_H -25.899 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2
+# Enthalpy of formation: -222.69 kcal/mol
+ -analytic -2.6689e+001 1.8048e-003 -1.8244e+003 7.7008e+000 6.5408e+005
+# -Range: 0-300
+
+2.0000 HAcetate + 1.0000 Cu+ = Cu(Acetate)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -9.2139
+ -delta_H -19.5476 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2-
+# Enthalpy of formation: -219.74 kcal/mol
+ -analytic -3.2712e+002 -5.9087e-002 1.1386e+004 1.2017e+002 1.7777e+002
+# -Range: 0-300
+
+3.0000 HAcetate + 1.0000 Cu++ = Cu(Acetate)3- +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -9.3788
+ -delta_H -53.2205 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)3-
+# Enthalpy of formation: -345.32 kcal/mol
+ -analytic 3.9475e+001 -6.2867e-003 -1.3233e+004 -1.0643e+001 2.1121e+006
+# -Range: 0-300
+
+2.0000 HCO3- + 1.0000 Cu++ = Cu(CO3)2-- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -10.4757
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(CO3)2-2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 NH3 + 1.0000 Cu++ = Cu(NH3)2++
+ -llnl_gamma 4.5
+ log_k +7.4512
+ -delta_H -45.1269 kJ/mol # Calculated enthalpy of reaction Cu(NH3)2+2
+# Enthalpy of formation: -142.112 kJ/mol
+ -analytic 1.1526e+002 4.8192e-003 -2.5139e+003 -4.0733e+001 -3.9261e+001
+# -Range: 0-300
+
+3.0000 NH3 + 1.0000 Cu++ = Cu(NH3)3++
+ -llnl_gamma 4.5
+ log_k +10.2719
+ -delta_H -67.2779 kJ/mol # Calculated enthalpy of reaction Cu(NH3)3+2
+# Enthalpy of formation: -245.6 kJ/mol
+ -analytic 1.3945e+002 -3.8236e-004 -2.8137e+003 -4.8336e+001 -4.3946e+001
+# -Range: 0-300
+
+2.0000 NO2- + 1.0000 Cu++ = Cu(NO2)2
+ -llnl_gamma 3.0
+ log_k +3.0300
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(NO2)2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Cu+ + 1.0000 HAcetate = CuAcetate +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -4.4274
+ -delta_H -4.19237 kJ/mol # Calculated enthalpy of reaction CuAcetate
+# Enthalpy of formation: -99.97 kcal/mol
+ -analytic 6.3784e+000 -4.5464e-004 -1.9995e+003 -2.8359e+000 2.7224e+005
+# -Range: 0-300
+
+1.0000 Cu++ + 1.0000 HAcetate = CuAcetate+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -2.5252
+ -delta_H -11.3805 kJ/mol # Calculated enthalpy of reaction CuAcetate+
+# Enthalpy of formation: -103.12 kcal/mol
+ -analytic -1.4930e+001 5.1278e-004 -3.4874e+002 4.3605e+000 2.3504e+005
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 HCO3- + 1.0000 Cu++ = CuCO3(OH)2-- +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -23.444
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3(OH)2-2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 HCO3- + 1.0000 Cu++ = CuCO3 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -3.3735
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Cu++ + 1.0000 Cl- = CuCl+
+ -llnl_gamma 4.0
+ log_k +0.4370
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 Cl- + 1.0000 Cu++ = CuCl2
+ -llnl_gamma 3.0
+ log_k +0.1585
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 Cl- + 1.0000 Cu+ = CuCl2-
+ -llnl_gamma 4.0
+ log_k +4.8212
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2-
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 Cl- + 1.0000 Cu+ = CuCl3--
+ -llnl_gamma 4.0
+ log_k +5.6289
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl3-2
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 Cl- + 1.0000 Cu++ = CuCl4--
+ -llnl_gamma 4.0
+ log_k -4.5681
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl4-2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 F- + 1.0000 Cu++ = CuF+
+ -llnl_gamma 4.0
+ log_k +1.2000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CuF+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 HPO4-- + 1.0000 H+ + 1.0000 Cu++ = CuH2PO4+
+ -llnl_gamma 4.0
+ log_k +8.9654
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CuH2PO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 HPO4-- + 1.0000 Cu++ = CuHPO4
+ -llnl_gamma 3.0
+ log_k +4.0600
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CuHPO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 NH3 + 1.0000 Cu++ = CuNH3++
+ -llnl_gamma 4.5
+ log_k +4.0400
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CuNH3+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 NO2- + 1.0000 Cu++ = CuNO2+
+ -llnl_gamma 4.0
+ log_k +2.0200
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CuNO2+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H2O + 1.0000 Cu++ = CuO2-- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -39.4497
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CuO2-2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 H2O + 1.0000 Cu++ = CuOH+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -7.2875
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CuOH+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 HPO4-- + 1.0000 Cu++ = CuPO4- +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -2.4718
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CuPO4-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 Cu++ = CuSO4
+ -llnl_gamma 0.0
+ log_k +2.3600
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CuSO4
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HAcetate + 1.0000 Dy+++ = Dy(Acetate)2+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -4.9625
+ -delta_H -29.3298 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)2+
+# Enthalpy of formation: -405.71 kcal/mol
+ -analytic -2.7249e+001 2.7507e-003 -1.7500e+003 7.9356e+000 6.8668e+005
+# -Range: 0-300
+
+3.0000 HAcetate + 1.0000 Dy+++ = Dy(Acetate)3 +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -8.3489
+ -delta_H -49.4549 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)3
+# Enthalpy of formation: -526.62 kcal/mol
+ -analytic -2.4199e+001 6.2065e-003 -2.8937e+003 5.0176e+000 1.0069e+006
+# -Range: 0-300
+
+2.0000 HCO3- + 1.0000 Dy+++ = Dy(CO3)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -7.4576
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(CO3)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Dy+++ = Dy(HPO4)2-
+ -llnl_gamma 4.0
+ log_k +9.8000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(HPO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+# Redundant with DyO2-
+#4.0000 H2O + 1.0000 Dy+++ = Dy(OH)4- +4.0000 H+
+# -llnl_gamma 4.0
+# log_k -33.4803
+# -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)4-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Dy+++ = Dy(PO4)2--- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -3.4437
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(PO4)2-3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 SO4-- + 1.0000 Dy+++ = Dy(SO4)2-
+ -llnl_gamma 4.0
+ log_k +5.0000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(SO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Dy+++ + 1.0000 HAcetate = DyAcetate++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -2.1037
+ -delta_H -14.8532 kJ/mol # Calculated enthalpy of reaction DyAcetate+2
+# Enthalpy of formation: -286.15 kcal/mol
+ -analytic -1.3635e+001 1.7329e-003 -9.4636e+002 4.0900e+000 3.6282e+005
+# -Range: 0-300
+
+1.0000 HCO3- + 1.0000 Dy+++ = DyCO3+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -2.3324
+ -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction DyCO3+
+# Enthalpy of formation: -310.1 kcal/mol
+ -analytic 2.3742e+002 5.4342e-002 -6.9953e+003 -9.3949e+001 -1.0922e+002
+# -Range: 0-300
+
+1.0000 Dy+++ + 1.0000 Cl- = DyCl++
+ -llnl_gamma 4.5
+ log_k +0.2353
+ -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction DyCl+2
+# Enthalpy of formation: -203.2 kcal/mol
+ -analytic 6.9134e+001 3.7129e-002 -1.3839e+003 -3.0432e+001 -2.1615e+001
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 Dy+++ = DyCl2+
+ -llnl_gamma 4.0
+ log_k -0.0425
+ -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction DyCl2+
+# Enthalpy of formation: -242.2 kcal/mol
+ -analytic 1.8868e+002 7.7901e-002 -4.3528e+003 -7.9735e+001 -6.7978e+001
+# -Range: 0-300
+
+3.0000 Cl- + 1.0000 Dy+++ = DyCl3
+ -llnl_gamma 3.0
+ log_k -0.4669
+ -delta_H 8.78222 kJ/mol # Calculated enthalpy of reaction DyCl3
+# Enthalpy of formation: -284.2 kcal/mol
+ -analytic 3.6761e+002 1.2471e-001 -9.0651e+003 -1.5147e+002 -1.4156e+002
+# -Range: 0-300
+
+4.0000 Cl- + 1.0000 Dy+++ = DyCl4-
+ -llnl_gamma 4.0
+ log_k -0.8913
+ -delta_H -14.0917 kJ/mol # Calculated enthalpy of reaction DyCl4-
+# Enthalpy of formation: -329.6 kcal/mol
+ -analytic 3.9134e+002 1.2288e-001 -9.2351e+003 -1.6078e+002 -1.4422e+002
+# -Range: 0-300
+
+1.0000 F- + 1.0000 Dy+++ = DyF++
+ -llnl_gamma 4.5
+ log_k +4.6619
+ -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction DyF+2
+# Enthalpy of formation: -241.1 kcal/mol
+ -analytic 9.1120e+001 4.1193e-002 -2.3302e+003 -3.6734e+001 -3.6388e+001
+# -Range: 0-300
+
+2.0000 F- + 1.0000 Dy+++ = DyF2+
+ -llnl_gamma 4.0
+ log_k +8.1510
+ -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction DyF2+
+# Enthalpy of formation: -323.8 kcal/mol
+ -analytic 2.1325e+002 8.2483e-002 -4.5864e+003 -8.6587e+001 -7.1629e+001
+# -Range: 0-300
+
+3.0000 F- + 1.0000 Dy+++ = DyF3
+ -llnl_gamma 3.0
+ log_k +10.7605
+ -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction DyF3
+# Enthalpy of formation: -409.8 kcal/mol
+ -analytic 3.9766e+002 1.3143e-001 -8.5607e+003 -1.6056e+002 -1.3370e+002
+# -Range: 0-300
+
+4.0000 F- + 1.0000 Dy+++ = DyF4-
+ -llnl_gamma 4.0
+ log_k +12.8569
+ -delta_H -57.3208 kJ/mol # Calculated enthalpy of reaction DyF4-
+# Enthalpy of formation: -500.8 kcal/mol
+ -analytic 4.1672e+002 1.2922e-001 -7.4445e+003 -1.6867e+002 -1.1629e+002
+# -Range: 0-300
+
+1.0000 HPO4-- + 1.0000 H+ + 1.0000 Dy+++ = DyH2PO4++
+ -llnl_gamma 4.5
+ log_k +9.3751
+ -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction DyH2PO4+2
+# Enthalpy of formation: -479.7 kcal/mol
+ -analytic 9.8183e+001 6.2578e-002 7.1784e+002 -4.4383e+001 1.1172e+001
+# -Range: 0-300
+
+1.0000 HCO3- + 1.0000 Dy+++ = DyHCO3++
+ -llnl_gamma 4.5
+ log_k +1.6991
+ -delta_H 7.10443 kJ/mol # Calculated enthalpy of reaction DyHCO3+2
+# Enthalpy of formation: -329.7 kcal/mol
+ -analytic 2.8465e+001 3.0703e-002 3.9229e+002 -1.5036e+001 6.1127e+000
+# -Range: 0-300
+
+1.0000 HPO4-- + 1.0000 Dy+++ = DyHPO4+
+ -llnl_gamma 4.0
+ log_k +5.8000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction DyHPO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 NO3- + 1.0000 Dy+++ = DyNO3++
+ -llnl_gamma 4.5
+ log_k +0.1415
+ -delta_H -30.4219 kJ/mol # Calculated enthalpy of reaction DyNO3+2
+# Enthalpy of formation: -223.2 kcal/mol
+ -analytic 6.4353e+000 2.4556e-002 2.5866e+003 -8.9975e+000 4.0359e+001
+# -Range: 0-300
+
+1.0000 H2O + 1.0000 Dy+++ = DyO+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -16.1171
+ -delta_H 108.018 kJ/mol # Calculated enthalpy of reaction DyO+
+# Enthalpy of formation: -209 kcal/mol
+ -analytic 1.9069e+002 3.0358e-002 -1.3796e+004 -6.8532e+001 -2.1532e+002
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Dy+++ = DyO2- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -33.4804
+ -delta_H 273.776 kJ/mol # Calculated enthalpy of reaction DyO2-
+# Enthalpy of formation: -237.7 kcal/mol
+ -analytic 7.7395e+001 4.4204e-004 -1.3570e+004 -2.4546e+001 -4.2320e+005
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Dy+++ = DyO2H +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -24.8309
+ -delta_H 217.71 kJ/mol # Calculated enthalpy of reaction DyO2H
+# Enthalpy of formation: -251.1 kcal/mol
+ -analytic 3.3576e+002 4.6004e-002 -2.2868e+004 -1.2027e+002 -3.5693e+002
+# -Range: 0-300
+
+1.0000 H2O + 1.0000 Dy+++ = DyOH++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -7.8342
+ -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction DyOH+2
+# Enthalpy of formation: -216.5 kcal/mol
+ -analytic 7.0856e+001 1.2473e-002 -6.2419e+003 -2.4841e+001 -9.7420e+001
+# -Range: 0-300
+
+1.0000 HPO4-- + 1.0000 Dy+++ = DyPO4 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k +0.1782
+ -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 Dy+++ = DySO4+
+ -llnl_gamma 4.0
+ log_k +3.6430
+ -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction DySO4+
+# Enthalpy of formation: -379 kcal/mol
+ -analytic 3.0672e+002 8.6459e-002 -9.0386e+003 -1.2063e+002 -1.4113e+002
+# -Range: 0-300
+
+2.0000 HAcetate + 1.0000 Er+++ = Er(Acetate)2+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -4.9844
+ -delta_H -32.8026 kJ/mol # Calculated enthalpy of reaction Er(Acetate)2+
+# Enthalpy of formation: -408.54 kcal/mol
+ -analytic -3.1458e+001 1.4715e-003 -1.0556e+003 9.1586e+000 6.1669e+005
+# -Range: 0-300
+
+3.0000 HAcetate + 1.0000 Er+++ = Er(Acetate)3 +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -8.3783
+ -delta_H -55.187 kJ/mol # Calculated enthalpy of reaction Er(Acetate)3
+# Enthalpy of formation: -529.99 kcal/mol
+ -analytic -2.1575e+001 5.9740e-003 -2.0489e+003 3.3624e+000 8.8933e+005
+# -Range: 0-300
+
+2.0000 HCO3- + 1.0000 Er+++ = Er(CO3)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -7.2576
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Er(CO3)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Er+++ = Er(HPO4)2-
+ -llnl_gamma 4.0
+ log_k +10.0000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Er(HPO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+# Redundant with ErO2-
+#4.0000 H2O + 1.0000 Er+++ = Er(OH)4- +4.0000 H+
+# -llnl_gamma 4.0
+# log_k -32.5803
+# -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)4-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Er+++ = Er(PO4)2--- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -3.2437
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Er(PO4)2-3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 SO4-- + 1.0000 Er+++ = Er(SO4)2-
+ -llnl_gamma 4.0
+ log_k +5.0000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Er(SO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Er+++ + 1.0000 HAcetate = ErAcetate++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -2.1184
+ -delta_H -16.4013 kJ/mol # Calculated enthalpy of reaction ErAcetate+2
+# Enthalpy of formation: -288.52 kcal/mol
+ -analytic -1.2519e+001 1.5558e-003 -8.5344e+002 3.5918e+000 3.4888e+005
+# -Range: 0-300
+
+1.0000 HCO3- + 1.0000 Er+++ = ErCO3+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -2.1858
+ -delta_H 87.0188 kJ/mol # Calculated enthalpy of reaction ErCO3+
+# Enthalpy of formation: -312.6 kcal/mol
+ -analytic 2.3838e+002 5.4549e-002 -6.9433e+003 -9.4373e+001 -1.0841e+002
+# -Range: 0-300
+
+1.0000 Er+++ + 1.0000 Cl- = ErCl++
+ -llnl_gamma 4.5
+ log_k +0.3086
+ -delta_H 12.6901 kJ/mol # Calculated enthalpy of reaction ErCl+2
+# Enthalpy of formation: -205.4 kcal/mol
+ -analytic 7.4113e+001 3.7462e-002 -1.5300e+003 -3.2257e+001 -2.3896e+001
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 Er+++ = ErCl2+
+ -llnl_gamma 4.0
+ log_k -0.0425
+ -delta_H 15.3385 kJ/mol # Calculated enthalpy of reaction ErCl2+
+# Enthalpy of formation: -244.7 kcal/mol
+ -analytic 2.0259e+002 7.8907e-002 -4.8271e+003 -8.4835e+001 -7.5382e+001
+# -Range: 0-300
+
+3.0000 Cl- + 1.0000 Er+++ = ErCl3
+ -llnl_gamma 3.0
+ log_k -0.4669
+ -delta_H 5.01662 kJ/mol # Calculated enthalpy of reaction ErCl3
+# Enthalpy of formation: -287.1 kcal/mol
+ -analytic 3.9721e+002 1.2757e-001 -1.0045e+004 -1.6244e+002 -1.5686e+002
+# -Range: 0-300
+
+4.0000 Cl- + 1.0000 Er+++ = ErCl4-
+ -llnl_gamma 4.0
+ log_k -0.8913
+ -delta_H -20.7861 kJ/mol # Calculated enthalpy of reaction ErCl4-
+# Enthalpy of formation: -333.2 kcal/mol
+ -analytic 4.3471e+002 1.2627e-001 -1.0669e+004 -1.7677e+002 -1.6660e+002
+# -Range: 0-300
+
+1.0000 F- + 1.0000 Er+++ = ErF++
+ -llnl_gamma 4.5
+ log_k +4.7352
+ -delta_H 24.058 kJ/mol # Calculated enthalpy of reaction ErF+2
+# Enthalpy of formation: -242.9 kcal/mol
+ -analytic 9.7079e+001 4.1707e-002 -2.6028e+003 -3.8805e+001 -4.0643e+001
+# -Range: 0-300
+
+2.0000 F- + 1.0000 Er+++ = ErF2+
+ -llnl_gamma 4.0
+ log_k +8.2976
+ -delta_H 12.9704 kJ/mol # Calculated enthalpy of reaction ErF2+
+# Enthalpy of formation: -325.7 kcal/mol
+ -analytic 2.2892e+002 8.3842e-002 -5.2174e+003 -9.2172e+001 -8.1481e+001
+# -Range: 0-300
+
+3.0000 F- + 1.0000 Er+++ = ErF3
+ -llnl_gamma 3.0
+ log_k +10.9071
+ -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction ErF3
+# Enthalpy of formation: -411.9 kcal/mol
+ -analytic 4.2782e+002 1.3425e-001 -9.7064e+003 -1.7148e+002 -1.5158e+002
+# -Range: 0-300
+
+4.0000 F- + 1.0000 Er+++ = ErF4-
+ -llnl_gamma 4.0
+ log_k +13.0768
+ -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction ErF4-
+# Enthalpy of formation: -503.5 kcal/mol
+ -analytic 4.6524e+002 1.3372e-001 -9.1895e+003 -1.8636e+002 -1.4353e+002
+# -Range: 0-300
+
+1.0000 HPO4-- + 1.0000 H+ + 1.0000 Er+++ = ErH2PO4++
+ -llnl_gamma 4.5
+ log_k +9.4484
+ -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction ErH2PO4+2
+# Enthalpy of formation: -482.2 kcal/mol
+ -analytic 1.0254e+002 6.2786e-002 6.3590e+002 -4.6029e+001 9.8920e+000
+# -Range: 0-300
+
+1.0000 HCO3- + 1.0000 Er+++ = ErHCO3++
+ -llnl_gamma 4.5
+ log_k +1.7724
+ -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction ErHCO3+2
+# Enthalpy of formation: -332.2 kcal/mol
+ -analytic 3.2450e+001 3.0822e-002 3.1601e+002 -1.6528e+001 4.9212e+000
+# -Range: 0-300
+
+1.0000 HPO4-- + 1.0000 Er+++ = ErHPO4+
+ -llnl_gamma 4.0
+ log_k +5.9000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ErHPO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 NO3- + 1.0000 Er+++ = ErNO3++
+ -llnl_gamma 4.5
+ log_k +0.1415
+ -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction ErNO3+2
+# Enthalpy of formation: -226 kcal/mol
+ -analytic 1.0381e+001 2.4710e-002 2.5752e+003 -1.0596e+001 4.0181e+001
+# -Range: 0-300
+
+1.0000 H2O + 1.0000 Er+++ = ErO+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -15.9705
+ -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction ErO+
+# Enthalpy of formation: -211.6 kcal/mol
+ -analytic 1.7556e+002 2.8655e-002 -1.3134e+004 -6.3050e+001 -2.0499e+002
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Er+++ = ErO2- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -32.6008
+ -delta_H 266.245 kJ/mol # Calculated enthalpy of reaction ErO2-
+# Enthalpy of formation: -241.5 kcal/mol
+ -analytic 1.4987e+002 9.1241e-003 -1.8521e+004 -4.9740e+001 -2.8905e+002
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Er+++ = ErO2H +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -24.3178
+ -delta_H 212.689 kJ/mol # Calculated enthalpy of reaction ErO2H
+# Enthalpy of formation: -254.3 kcal/mol
+ -analytic 3.1493e+002 4.4381e-002 -2.1821e+004 -1.1287e+002 -3.4059e+002
+# -Range: 0-300
+
+1.0000 H2O + 1.0000 Er+++ = ErOH++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -7.7609
+ -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction ErOH+2
+# Enthalpy of formation: -219 kcal/mol
+ -analytic 5.7142e+001 1.0986e-002 -5.6684e+003 -1.9867e+001 -8.8467e+001
+# -Range: 0-300
+
+1.0000 HPO4-- + 1.0000 Er+++ = ErPO4 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k +0.3782
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 Er+++ = ErSO4+
+ -llnl_gamma 4.0
+ log_k +3.5697
+ -delta_H 20.3008 kJ/mol # Calculated enthalpy of reaction ErSO4+
+# Enthalpy of formation: -381.048 kcal/mol
+ -analytic 3.0363e+002 8.5667e-002 -8.9667e+003 -1.1942e+002 -1.4001e+002
+# -Range: 0-300
+
+2.0000 HAcetate + 1.0000 Eu+++ = Eu(Acetate)2+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -4.6912
+ -delta_H -28.3257 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)2+
+# Enthalpy of formation: -383.67 kcal/mol
+ -analytic -2.7589e+001 1.5772e-003 -1.1008e+003 7.9899e+000 5.6652e+005
+# -Range: 0-300
+
+3.0000 HAcetate + 1.0000 Eu+++ = Eu(Acetate)3 +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -7.9824
+ -delta_H -47.3629 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)3
+# Enthalpy of formation: -504.32 kcal/mol
+ -analytic -3.7470e+001 1.9276e-003 -1.0318e+003 9.7078e+000 7.4558e+005
+# -Range: 0-300
+
+2.0000 HCO3- + 1.0000 Eu+++ = Eu(CO3)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -8.3993
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)2-
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 HCO3- + 1.0000 Eu+++ = Eu(CO3)3--- +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -16.8155
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)3-3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Eu+++ = Eu(HPO4)2-
+ -llnl_gamma 4.0
+ log_k +9.6000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(HPO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+# Redundant with EuO+
+#2.0000 H2O + 1.0000 Eu+++ = Eu(OH)2+ +2.0000 H+
+# -llnl_gamma 4.0
+# log_k -14.8609
+# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2+
+## Enthalpy of formation: -0 kcal/mol
+
+2.0000 H2O + 1.0000 HCO3- + 1.0000 Eu+++ = Eu(OH)2CO3- +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -17.8462
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2CO3-
+# Enthalpy of formation: -0 kcal/mol
+
+# Redundant with EuO2H
+#3.0000 H2O + 1.0000 Eu+++ = Eu(OH)3 +3.0000 H+
+# -llnl_gamma 3.0
+# log_k -24.1253
+# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)3
+## Enthalpy of formation: -0 kcal/mol
+
+# Redundant with EuO2-
+#4.0000 H2O + 1.0000 Eu+++ = Eu(OH)4- +4.0000 H+
+# -llnl_gamma 4.0
+# log_k -36.5958
+# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)4-
+## Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Eu+++ = Eu(PO4)2--- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -3.9837
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(PO4)2-3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 SO4-- + 1.0000 Eu+++ = Eu(SO4)2-
+ -llnl_gamma 4.0
+ log_k +5.4693
+ -delta_H 25.627 kJ/mol # Calculated enthalpy of reaction Eu(SO4)2-
+# Enthalpy of formation: -2399 kJ/mol
+ -analytic 4.5178e+002 1.2285e-001 -1.3400e+004 -1.7697e+002 -2.0922e+002
+# -Range: 0-300
+
+2.0000 H2O + 2.0000 Eu+++ = Eu2(OH)2++++ +2.0000 H+
+ -llnl_gamma 5.5
+ log_k -6.9182
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Eu2(OH)2+4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Eu+++ + 1.0000 Br- = EuBr++
+ -llnl_gamma 4.5
+ log_k +0.5572
+ -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr+2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 Br- + 1.0000 Eu+++ = EuBr2+
+ -llnl_gamma 4.0
+ log_k +0.2145
+ -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr2+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Eu+++ + 1.0000 BrO3- = EuBrO3++
+ -llnl_gamma 4.5
+ log_k +4.5823
+ -delta_H 0 # Not possible to calculate enthalpy of reaction EuBrO3+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Eu+++ + 1.0000 HAcetate = EuAcetate++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -1.9571
+ -delta_H -14.5603 kJ/mol # Calculated enthalpy of reaction EuAcetate+2
+# Enthalpy of formation: -264.28 kcal/mol
+ -analytic -1.5090e+001 1.0352e-003 -6.4435e+002 4.6225e+000 3.1649e+005
+# -Range: 0-300
+
+1.0000 HCO3- + 1.0000 Eu+++ = EuCO3+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -2.4057
+ -delta_H 90.7844 kJ/mol # Calculated enthalpy of reaction EuCO3+
+# Enthalpy of formation: -287.9 kcal/mol
+ -analytic 2.3548e+002 5.3819e-002 -6.9908e+003 -9.3137e+001 -1.0915e+002
+# -Range: 0-300
+
+1.0000 Eu++ + 1.0000 Cl- = EuCl+
+ -llnl_gamma 4.0
+ log_k +0.3819
+ -delta_H 8.50607 kJ/mol # Calculated enthalpy of reaction EuCl+
+# Enthalpy of formation: -164 kcal/mol
+ -analytic 6.8695e+001 3.7619e-002 -1.0809e+003 -3.0665e+001 -1.6887e+001
+# -Range: 0-300
+
+1.0000 Eu+++ + 1.0000 Cl- = EuCl++
+ -llnl_gamma 4.5
+ log_k +0.3086
+ -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction EuCl+2
+# Enthalpy of formation: -181.3 kcal/mol
+ -analytic 7.9275e+001 3.7878e-002 -1.7895e+003 -3.4041e+001 -2.7947e+001
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 Eu++ = EuCl2
+ -llnl_gamma 3.0
+ log_k +1.2769
+ -delta_H 5.71534 kJ/mol # Calculated enthalpy of reaction EuCl2
+# Enthalpy of formation: -204.6 kcal/mol
+ -analytic 1.0474e+002 6.7132e-002 -7.0448e+002 -4.8928e+001 -1.1024e+001
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 Eu+++ = EuCl2+
+ -llnl_gamma 4.0
+ log_k -0.0425
+ -delta_H 18.6857 kJ/mol # Calculated enthalpy of reaction EuCl2+
+# Enthalpy of formation: -220.1 kcal/mol
+ -analytic 2.1758e+002 8.0336e-002 -5.5499e+003 -9.0087e+001 -8.6665e+001
+# -Range: 0-300
+
+3.0000 Cl- + 1.0000 Eu+++ = EuCl3
+ -llnl_gamma 3.0
+ log_k -0.4669
+ -delta_H 11.2926 kJ/mol # Calculated enthalpy of reaction EuCl3
+# Enthalpy of formation: -261.8 kcal/mol
+ -analytic 4.2075e+002 1.2890e-001 -1.1288e+004 -1.7043e+002 -1.7627e+002
+# -Range: 0-300
+
+3.0000 Cl- + 1.0000 Eu++ = EuCl3-
+ -llnl_gamma 4.0
+ log_k +2.0253
+ -delta_H -3.76978 kJ/mol # Calculated enthalpy of reaction EuCl3-
+# Enthalpy of formation: -246.8 kcal/mol
+ -analytic 1.1546e+001 6.4683e-002 3.7299e+003 -1.6672e+001 5.8196e+001
+# -Range: 0-300
+
+4.0000 Cl- + 1.0000 Eu+++ = EuCl4-
+ -llnl_gamma 4.0
+ log_k -0.8913
+ -delta_H -9.90771 kJ/mol # Calculated enthalpy of reaction EuCl4-
+# Enthalpy of formation: -306.8 kcal/mol
+ -analytic 4.8122e+002 1.3081e-001 -1.2950e+004 -1.9302e+002 -2.0222e+002
+# -Range: 0-300
+
+4.0000 Cl- + 1.0000 Eu++ = EuCl4--
+ -llnl_gamma 4.0
+ log_k +2.8470
+ -delta_H -19.9493 kJ/mol # Calculated enthalpy of reaction EuCl4-2
+# Enthalpy of formation: -290.6 kcal/mol
+ -analytic -1.2842e+002 5.0789e-002 9.8815e+003 3.3565e+001 1.5423e+002
+# -Range: 0-300
+
+1.0000 F- + 1.0000 Eu++ = EuF+
+ -llnl_gamma 4.0
+ log_k -1.3487
+ -delta_H 16.9452 kJ/mol # Calculated enthalpy of reaction EuF+
+# Enthalpy of formation: -202.2 kcal/mol
+ -analytic 6.2412e+001 3.5839e-002 -1.3660e+003 -2.8223e+001 -2.1333e+001
+# -Range: 0-300
+
+1.0000 F- + 1.0000 Eu+++ = EuF++
+ -llnl_gamma 4.5
+ log_k +4.4420
+ -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction EuF+2
+# Enthalpy of formation: -219.2 kcal/mol
+ -analytic 1.0063e+002 4.1834e-002 -2.7355e+003 -4.0195e+001 -4.2714e+001
+# -Range: 0-300
+
+2.0000 F- + 1.0000 Eu++ = EuF2
+ -llnl_gamma 3.0
+ log_k -2.0378
+ -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction EuF2
+# Enthalpy of formation: -282.2 kcal/mol
+ -analytic 1.2065e+002 7.1705e-002 -1.7998e+003 -5.5760e+001 -2.8121e+001
+# -Range: 0-300
+
+2.0000 F- + 1.0000 Eu+++ = EuF2+
+ -llnl_gamma 4.0
+ log_k +7.7112
+ -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction EuF2+
+# Enthalpy of formation: -301.7 kcal/mol
+ -analytic 2.4099e+002 8.4714e-002 -5.7702e+003 -9.6640e+001 -9.0109e+001
+# -Range: 0-300
+
+3.0000 F- + 1.0000 Eu+++ = EuF3
+ -llnl_gamma 3.0
+ log_k +10.1741
+ -delta_H -8.9956 kJ/mol # Calculated enthalpy of reaction EuF3
+# Enthalpy of formation: -387.3 kcal/mol
+ -analytic 4.5022e+002 1.3560e-001 -1.0801e+004 -1.7951e+002 -1.6867e+002
+# -Range: 0-300
+
+3.0000 F- + 1.0000 Eu++ = EuF3-
+ -llnl_gamma 4.0
+ log_k -2.5069
+ -delta_H 3.5564 kJ/mol # Calculated enthalpy of reaction EuF3-
+# Enthalpy of formation: -365.7 kcal/mol
+ -analytic -2.8441e+001 5.5972e-002 4.4573e+003 -2.2782e+000 6.9558e+001
+# -Range: 0-300
+
+4.0000 F- + 1.0000 Eu+++ = EuF4-
+ -llnl_gamma 4.0
+ log_k +12.1239
+ -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction EuF4-
+# Enthalpy of formation: -477.8 kcal/mol
+ -analytic 5.0246e+002 1.3629e-001 -1.1092e+004 -1.9952e+002 -1.7323e+002
+# -Range: 0-300
+
+4.0000 F- + 1.0000 Eu++ = EuF4--
+ -llnl_gamma 4.0
+ log_k -2.8294
+ -delta_H -37.656 kJ/mol # Calculated enthalpy of reaction EuF4-2
+# Enthalpy of formation: -455.7 kcal/mol
+ -analytic -1.8730e+002 3.9237e-002 1.2303e+004 5.3179e+001 1.9204e+002
+# -Range: 0-300
+
+1.0000 HPO4-- + 1.0000 H+ + 1.0000 Eu+++ = EuH2PO4++
+ -llnl_gamma 4.5
+ log_k +9.4484
+ -delta_H -17.0916 kJ/mol # Calculated enthalpy of reaction EuH2PO4+2
+# Enthalpy of formation: -457.6 kcal/mol
+ -analytic 1.0873e+002 6.3416e-002 2.7202e+002 -4.8113e+001 4.2122e+000
+# -Range: 0-300
+
+1.0000 HCO3- + 1.0000 Eu+++ = EuHCO3++
+ -llnl_gamma 4.5
+ log_k +1.6258
+ -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction EuHCO3+2
+# Enthalpy of formation: -307.5 kcal/mol
+ -analytic 3.9266e+001 3.1608e-002 -9.8731e+001 -1.8875e+001 -1.5524e+000
+# -Range: 0-300
+
+1.0000 HPO4-- + 1.0000 Eu+++ = EuHPO4+
+ -llnl_gamma 4.0
+ log_k +5.7000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction EuHPO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 IO3- + 1.0000 Eu+++ = EuIO3++
+ -llnl_gamma 4.5
+ log_k +2.1560
+ -delta_H 11.8314 kJ/mol # Calculated enthalpy of reaction EuIO3+2
+# Enthalpy of formation: -814.927 kJ/mol
+ -analytic 1.4970e+002 4.7369e-002 -4.1559e+003 -5.9687e+001 -6.4893e+001
+# -Range: 0-300
+
+1.0000 NO3- + 1.0000 Eu+++ = EuNO3++
+ -llnl_gamma 4.5
+ log_k +0.8745
+ -delta_H -32.0955 kJ/mol # Calculated enthalpy of reaction EuNO3+2
+# Enthalpy of formation: -201.8 kcal/mol
+ -analytic 1.7398e+001 2.5467e-002 2.2683e+003 -1.2810e+001 3.5389e+001
+# -Range: 0-300
+
+1.0000 H2O + 1.0000 Eu+++ = EuO+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -16.337
+ -delta_H 110.947 kJ/mol # Calculated enthalpy of reaction EuO+
+# Enthalpy of formation: -186.5 kcal/mol
+ -analytic 1.8876e+002 3.0194e-002 -1.3836e+004 -6.7770e+001 -2.1595e+002
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Eu+++ = EuO2- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -34.5066
+ -delta_H 281.307 kJ/mol # Calculated enthalpy of reaction EuO2-
+# Enthalpy of formation: -214.1 kcal/mol
+ -analytic 7.5244e+001 3.7089e-004 -1.3587e+004 -2.3859e+001 -4.6713e+005
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Eu+++ = EuO2H +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -25.4173
+ -delta_H 222.313 kJ/mol # Calculated enthalpy of reaction EuO2H
+# Enthalpy of formation: -228.2 kcal/mol
+ -analytic 3.6754e+002 5.3868e-002 -2.4034e+004 -1.3272e+002 -3.7514e+002
+# -Range: 0-300
+
+2.0000 HCO3- + 1.0000 H2O + 1.0000 Eu+++ = EuOH(CO3)2-- +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -15.176
+ -delta_H 0 # Not possible to calculate enthalpy of reaction EuOH(CO3)2-2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 H2O + 1.0000 Eu+++ = EuOH++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -7.9075
+ -delta_H 78.0065 kJ/mol # Calculated enthalpy of reaction EuOH+2
+# Enthalpy of formation: -194.373 kcal/mol
+ -analytic 6.7691e+001 1.2066e-002 -6.1871e+003 -2.3617e+001 -9.6563e+001
+# -Range: 0-300
+
+1.0000 HCO3- + 1.0000 H2O + 1.0000 Eu+++ = EuOHCO3 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -8.4941
+ -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 HPO4-- + 1.0000 Eu+++ = EuPO4 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -0.1218
+ -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 Eu+++ = EuSO4+
+ -llnl_gamma 4.0
+ log_k +3.6430
+ -delta_H 62.3416 kJ/mol # Calculated enthalpy of reaction EuSO4+
+# Enthalpy of formation: -347.2 kcal/mol
+ -analytic 3.0587e+002 8.6208e-002 -9.0387e+003 -1.2026e+002 -1.4113e+002
+# -Range: 0-300
+
+2.0000 HAcetate + 1.0000 Fe++ = Fe(Acetate)2 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -7.0295
+ -delta_H -20.2924 kJ/mol # Calculated enthalpy of reaction Fe(Acetate)2
+# Enthalpy of formation: -259.1 kcal/mol
+ -analytic -2.9862e+001 1.3901e-003 -1.6908e+003 8.6283e+000 6.0125e+005
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Fe++ = Fe(OH)2 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -20.6
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2
+# Enthalpy of formation: -0 kcal/mol
+
+#2.0000 H2O + 1.0000 Fe+++ = Fe(OH)2+ +2.0000 H+
+# -llnl_gamma 4.0
+# log_k -5.67
+# -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2+
+# Enthalpy of formation: -0 kcal/mol
+
+#3.0000 H2O + 1.0000 Fe+++ = Fe(OH)3 +3.0000 H+
+# -llnl_gamma 3.0
+# log_k -12
+# -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3
+# Enthalpy of formation: -0 kcal/mol
+
+#3.0000 H2O + 1.0000 Fe++ = Fe(OH)3- +3.0000 H+
+# -llnl_gamma 4.0
+# log_k -31
+# -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3-
+# Enthalpy of formation: -0 kcal/mol
+
+#4.0000 H2O + 1.0000 Fe+++ = Fe(OH)4- +4.0000 H+
+# -llnl_gamma 4.0
+# log_k -21.6
+# -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-
+# Enthalpy of formation: -0 kcal/mol
+
+#4.0000 H2O + 1.0000 Fe++ = Fe(OH)4-- +4.0000 H+
+# -llnl_gamma 4.0
+# log_k -46
+# -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 SO4-- + 1.0000 Fe+++ = Fe(SO4)2-
+ -llnl_gamma 4.0
+ log_k +3.2137
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(SO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+#2.0000 H2O + 2.0000 Fe+++ = Fe2(OH)2++++ +2.0000 H+
+# -llnl_gamma 5.5
+# log_k -2.95
+# -delta_H 0 # Not possible to calculate enthalpy of reaction Fe2(OH)2+4
+# Enthalpy of formation: -0 kcal/mol
+
+#4.0000 H2O + 3.0000 Fe+++ = Fe3(OH)4+5 +4.0000 H+
+# -llnl_gamma 6.0
+# log_k -6.3
+# -delta_H 0 # Not possible to calculate enthalpy of reaction Fe3(OH)4+5
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Fe++ + 1.0000 HAcetate = FeAcetate+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -3.4671
+ -delta_H -3.80744 kJ/mol # Calculated enthalpy of reaction FeAcetate+
+# Enthalpy of formation: -139.06 kcal/mol
+ -analytic -1.3781e+001 9.6253e-004 -7.5310e+002 4.0135e+000 2.3416e+005
+# -Range: 0-300
+
+1.0000 HCO3- + 1.0000 Fe++ = FeCO3 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -5.5988
+ -delta_H 0 # Not possible to calculate enthalpy of reaction FeCO3
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 HCO3- + 1.0000 Fe+++ = FeCO3+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -0.6088
+ -delta_H -50.208 kJ/mol # Calculated enthalpy of reaction FeCO3+
+# Enthalpy of formation: -188.748 kcal/mol
+ -analytic 1.7100e+002 8.0413e-002 -4.3217e+002 -7.8449e+001 -6.7948e+000
+# -Range: 0-300
+
+1.0000 Fe++ + 1.0000 Cl- = FeCl+
+ -llnl_gamma 4.0
+ log_k -0.1605
+ -delta_H 3.02503 kJ/mol # Calculated enthalpy of reaction FeCl+
+# Enthalpy of formation: -61.26 kcal/mol
+ -analytic 8.2435e+001 3.7755e-002 -1.4765e+003 -3.5918e+001 -2.3064e+001
+# -Range: 0-300
+
+1.0000 Fe+++ + 1.0000 Cl- = FeCl++
+ -llnl_gamma 4.5
+ log_k -0.8108
+ -delta_H 36.6421 kJ/mol # Calculated enthalpy of reaction FeCl+2
+# Enthalpy of formation: -180.018 kJ/mol
+ -analytic 1.6186e+002 5.9436e-002 -5.1913e+003 -6.5852e+001 -8.1053e+001
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 Fe++ = FeCl2
+ -llnl_gamma 3.0
+ log_k -2.4541
+ -delta_H 6.46846 kJ/mol # Calculated enthalpy of reaction FeCl2
+# Enthalpy of formation: -100.37 kcal/mol
+ -analytic 1.9171e+002 7.8070e-002 -4.1048e+003 -8.2292e+001 -6.4108e+001
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 Fe+++ = FeCl2+
+ -llnl_gamma 4.0
+ log_k +2.1300
+ -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl2+
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 Cl- + 1.0000 Fe+++ = FeCl4-
+ -llnl_gamma 4.0
+ log_k -0.79
+ -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 Cl- + 1.0000 Fe++ = FeCl4--
+ -llnl_gamma 4.0
+ log_k -1.9
+ -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-2
+# Enthalpy of formation: -0 kcal/mol
+ -analytic -2.4108e+002 -6.0086e-003 9.7979e+003 8.4084e+001 1.5296e+002
+# -Range: 0-300
+
+1.0000 Fe++ + 1.0000 F- = FeF+
+ -llnl_gamma 4.0
+ log_k +1.3600
+ -delta_H 0 # Not possible to calculate enthalpy of reaction FeF+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Fe+++ + 1.0000 F- = FeF++
+ -llnl_gamma 4.5
+ log_k +4.1365
+ -delta_H 14.327 kJ/mol # Calculated enthalpy of reaction FeF+2
+# Enthalpy of formation: -370.601 kJ/mol
+ -analytic 1.7546e+002 6.3754e-002 -4.3166e+003 -7.1052e+001 -6.7408e+001
+# -Range: 0-300
+
+2.0000 F- + 1.0000 Fe+++ = FeF2+
+ -llnl_gamma 4.0
+ log_k +8.3498
+ -delta_H 23.9776 kJ/mol # Calculated enthalpy of reaction FeF2+
+# Enthalpy of formation: -696.298 kJ/mol
+ -analytic 2.9080e+002 1.0393e-001 -7.2118e+003 -1.1688e+002 -1.1262e+002
+# -Range: 0-300
+
+1.0000 HPO4-- + 1.0000 H+ + 1.0000 Fe++ = FeH2PO4+
+ -llnl_gamma 4.0
+ log_k +2.7000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 HPO4-- + 1.0000 H+ + 1.0000 Fe+++ = FeH2PO4++
+ -llnl_gamma 4.5
+ log_k +4.1700
+ -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 HCO3- + 1.0000 Fe++ = FeHCO3+
+ -llnl_gamma 4.0
+ log_k +2.7200
+ -delta_H 0 # Not possible to calculate enthalpy of reaction FeHCO3+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 HPO4-- + 1.0000 Fe++ = FeHPO4
+ -llnl_gamma 3.0
+ log_k +3.6000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 HPO4-- + 1.0000 Fe+++ = FeHPO4+
+ -llnl_gamma 4.0
+ log_k +10.1800
+ -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 NO2- + 1.0000 Fe+++ = FeNO2++
+ -llnl_gamma 4.5
+ log_k +3.1500
+ -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO2+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 NO3- + 1.0000 Fe+++ = FeNO3++
+ -llnl_gamma 4.5
+ log_k +1.0000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO3+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 H2O + 1.0000 Fe++ = FeOH+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -9.5
+ -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+
+# Enthalpy of formation: -0 kcal/mol
+
+#1.0000 H2O + 1.0000 Fe+++ = FeOH++ +1.0000 H+
+# -llnl_gamma 4.5
+# log_k -2.19
+# -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 HPO4-- + 1.0000 Fe++ = FePO4- +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -4.3918
+ -delta_H 0 # Not possible to calculate enthalpy of reaction FePO4-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 Fe++ = FeSO4
+ -llnl_gamma 3.0
+ log_k +2.2000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction FeSO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 Fe+++ = FeSO4+
+ -llnl_gamma 4.0
+ log_k +1.9276
+ -delta_H 27.181 kJ/mol # Calculated enthalpy of reaction FeSO4+
+# Enthalpy of formation: -932.001 kJ/mol
+ -analytic 2.5178e+002 1.0080e-001 -6.0977e+003 -1.0483e+002 -9.5223e+001
+# -Range: 0-300
+
+2.0000 HAcetate + 1.0000 Gd+++ = Gd(Acetate)2+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -4.9625
+ -delta_H -22.3426 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)2+
+# Enthalpy of formation: -401.74 kcal/mol
+ -analytic -4.3124e+001 1.2995e-004 -4.3494e+002 1.3677e+001 5.1224e+005
+# -Range: 0-300
+
+3.0000 HAcetate + 1.0000 Gd+++ = Gd(Acetate)3 +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -8.3489
+ -delta_H -37.9907 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)3
+# Enthalpy of formation: -521.58 kcal/mol
+ -analytic -8.8296e+001 -5.0939e-003 1.2268e+003 2.8513e+001 6.0745e+005
+# -Range: 0-300
+
+2.0000 HCO3- + 1.0000 Gd+++ = Gd(CO3)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -7.5576
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(CO3)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Gd+++ = Gd(HPO4)2-
+ -llnl_gamma 4.0
+ log_k +9.6000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(HPO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+# Redundant with GdO2-
+#4.0000 H2O + 1.0000 Gd+++ = Gd(OH)4- +4.0000 H+
+# -llnl_gamma 4.0
+# log_k -33.8803
+# -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)4-
+## Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Gd+++ = Gd(PO4)2--- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -3.9437
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(PO4)2-3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 SO4-- + 1.0000 Gd+++ = Gd(SO4)2-
+ -llnl_gamma 4.0
+ log_k +5.1000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(SO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Gd+++ + 1.0000 HAcetate = GdAcetate++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -2.1037
+ -delta_H -11.7152 kJ/mol # Calculated enthalpy of reaction GdAcetate+2
+# Enthalpy of formation: -283.1 kcal/mol
+ -analytic -1.4118e+001 1.6660e-003 -7.5206e+002 4.2614e+000 3.1187e+005
+# -Range: 0-300
+
+1.0000 HCO3- + 1.0000 Gd+++ = GdCO3+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -2.479
+ -delta_H 89.9476 kJ/mol # Calculated enthalpy of reaction GdCO3+
+# Enthalpy of formation: -307.6 kcal/mol
+ -analytic 2.3628e+002 5.4100e-002 -7.0746e+003 -9.3413e+001 -1.1046e+002
+# -Range: 0-300
+
+1.0000 Gd+++ + 1.0000 Cl- = GdCl++
+ -llnl_gamma 4.5
+ log_k +0.3086
+ -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction GdCl+2
+# Enthalpy of formation: -200.6 kcal/mol
+ -analytic 8.0750e+001 3.8524e-002 -1.8591e+003 -3.4621e+001 -2.9034e+001
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 Gd+++ = GdCl2+
+ -llnl_gamma 4.0
+ log_k -0.0425
+ -delta_H 21.1961 kJ/mol # Calculated enthalpy of reaction GdCl2+
+# Enthalpy of formation: -239 kcal/mol
+ -analytic 2.1754e+002 8.0996e-002 -5.6121e+003 -9.0067e+001 -8.7635e+001
+# -Range: 0-300
+
+3.0000 Cl- + 1.0000 Gd+++ = GdCl3
+ -llnl_gamma 3.0
+ log_k -0.4669
+ -delta_H 15.895 kJ/mol # Calculated enthalpy of reaction GdCl3
+# Enthalpy of formation: -280.2 kcal/mol
+ -analytic 4.1398e+002 1.2829e-001 -1.1230e+004 -1.6770e+002 -1.7535e+002
+# -Range: 0-300
+
+4.0000 Cl- + 1.0000 Gd+++ = GdCl4-
+ -llnl_gamma 4.0
+ log_k -0.8913
+ -delta_H -1.53971 kJ/mol # Calculated enthalpy of reaction GdCl4-
+# Enthalpy of formation: -324.3 kcal/mol
+ -analytic 4.7684e+002 1.3157e-001 -1.3068e+004 -1.9118e+002 -2.0405e+002
+# -Range: 0-300
+
+1.0000 Gd+++ + 1.0000 F- = GdF++
+ -llnl_gamma 4.5
+ log_k +4.5886
+ -delta_H 21.1292 kJ/mol # Calculated enthalpy of reaction GdF+2
+# Enthalpy of formation: -239.3 kcal/mol
+ -analytic 1.0060e+002 4.2181e-002 -2.6024e+003 -4.0347e+001 -4.0637e+001
+# -Range: 0-300
+
+2.0000 F- + 1.0000 Gd+++ = GdF2+
+ -llnl_gamma 4.0
+ log_k +7.9311
+ -delta_H 11.2968 kJ/mol # Calculated enthalpy of reaction GdF2+
+# Enthalpy of formation: -321.8 kcal/mol
+ -analytic 2.3793e+002 8.4732e-002 -5.4950e+003 -9.5689e+001 -8.5815e+001
+# -Range: 0-300
+
+3.0000 F- + 1.0000 Gd+++ = GdF3
+ -llnl_gamma 3.0
+ log_k +10.4673
+ -delta_H -11.506 kJ/mol # Calculated enthalpy of reaction GdF3
+# Enthalpy of formation: -407.4 kcal/mol
+ -analytic 4.4257e+002 1.3500e-001 -1.0377e+004 -1.7680e+002 -1.6205e+002
+# -Range: 0-300
+
+4.0000 F- + 1.0000 Gd+++ = GdF4-
+ -llnl_gamma 4.0
+ log_k +12.4904
+ -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction GdF4-
+# Enthalpy of formation: -497.3 kcal/mol
+ -analytic 4.9026e+002 1.3534e-001 -1.0586e+004 -1.9501e+002 -1.6533e+002
+# -Range: 0-300
+
+1.0000 HPO4-- + 1.0000 H+ + 1.0000 Gd+++ = GdH2PO4++
+ -llnl_gamma 4.5
+ log_k +9.4484
+ -delta_H -14.9996 kJ/mol # Calculated enthalpy of reaction GdH2PO4+2
+# Enthalpy of formation: -476.6 kcal/mol
+ -analytic 1.1058e+002 6.4124e-002 1.3451e+002 -4.8758e+001 2.0660e+000
+# -Range: 0-300
+
+1.0000 HCO3- + 1.0000 Gd+++ = GdHCO3++
+ -llnl_gamma 4.5
+ log_k +1.6991
+ -delta_H 10.0332 kJ/mol # Calculated enthalpy of reaction GdHCO3+2
+# Enthalpy of formation: -326.7 kcal/mol
+ -analytic 4.1973e+001 3.2521e-002 -2.3475e+002 -1.9864e+001 -3.6757e+000
+# -Range: 0-300
+
+1.0000 HPO4-- + 1.0000 Gd+++ = GdHPO4+
+ -llnl_gamma 4.0
+ log_k -185.109
+ -delta_H 0 # Not possible to calculate enthalpy of reaction GdHPO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 NO3- + 1.0000 Gd+++ = GdNO3++
+ -llnl_gamma 4.5
+ log_k +0.4347
+ -delta_H -25.8195 kJ/mol # Calculated enthalpy of reaction GdNO3+2
+# Enthalpy of formation: -219.8 kcal/mol
+ -analytic 2.0253e+001 2.6372e-002 1.8785e+003 -1.3723e+001 2.9306e+001
+# -Range: 0-300
+
+1.0000 H2O + 1.0000 Gd+++ = GdO+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -16.337
+ -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction GdO+
+# Enthalpy of formation: -205.5 kcal/mol
+ -analytic 2.0599e+002 3.2521e-002 -1.4547e+004 -7.4048e+001 -2.2705e+002
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Gd+++ = GdO2- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -34.4333
+ -delta_H 283.817 kJ/mol # Calculated enthalpy of reaction GdO2-
+# Enthalpy of formation: -233 kcal/mol
+ -analytic 1.2067e+002 6.6276e-003 -1.5531e+004 -4.0448e+001 -4.3587e+005
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Gd+++ = GdO2H +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -25.2707
+ -delta_H 224.405 kJ/mol # Calculated enthalpy of reaction GdO2H
+# Enthalpy of formation: -247.2 kcal/mol
+ -analytic 3.6324e+002 4.7938e-002 -2.4275e+004 -1.2988e+002 -3.7889e+002
+# -Range: 0-300
+
+1.0000 H2O + 1.0000 Gd+++ = GdOH++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -7.9075
+ -delta_H 79.9855 kJ/mol # Calculated enthalpy of reaction GdOH+2
+# Enthalpy of formation: -213.4 kcal/mol
+ -analytic 8.3265e+001 1.4153e-002 -6.8229e+003 -2.9301e+001 -1.0649e+002
+# -Range: 0-300
+
+1.0000 HPO4-- + 1.0000 Gd+++ = GdPO4 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -0.1218
+ -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 Gd+++ = GdSO4+
+ -llnl_gamma 4.0
+ log_k -3.687
+ -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction GdSO4+
+# Enthalpy of formation: -376.8 kcal/mol
+ -analytic 3.0783e+002 8.6798e-002 -1.1246e+004 -1.2109e+002 -1.7557e+002
+# -Range: 0-300
+
+1.0000 O_phthalate-2 + 1.0000 H+ = H(O_phthalate)-
+ -llnl_gamma 4.0
+ log_k +5.4080
+ -delta_H 0 # Not possible to calculate enthalpy of reaction H(O_phthalate)-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H+ + 1.0000 CrO4-- = H2CrO4
+ -llnl_gamma 3.0
+ log_k +5.1750
+ -delta_H 42.8274 kJ/mol # Calculated enthalpy of reaction H2CrO4
+# Enthalpy of formation: -200.364 kcal/mol
+ -analytic 4.2958e+002 1.4939e-001 -1.1474e+004 -1.7396e+002 -1.9499e+002
+# -Range: 0-200
+
+2.0000 H+ + 2.0000 F- = H2F2
+ -llnl_gamma 3.0
+ log_k +6.7680
+ -delta_H 0 # Not possible to calculate enthalpy of reaction H2F2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 2.0000 H+ = H2P2O7-- +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k +12.0709
+ -delta_H 19.7192 kJ/mol # Calculated enthalpy of reaction H2P2O7-2
+# Enthalpy of formation: -544.6 kcal/mol
+ -analytic 1.4825e+002 6.7021e-002 -2.8329e+003 -5.9251e+001 -4.4248e+001
+# -Range: 0-300
+
+3.0000 H+ + 1.0000 HPO4-- + 1.0000 F- = H2PO3F +1.0000 H2O
+ -llnl_gamma 3.0
+ log_k +12.1047
+ -delta_H 0 # Not possible to calculate enthalpy of reaction H2PO3F
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 HPO4-- + 1.0000 H+ = H2PO4-
+ -llnl_gamma 4.0
+ log_k +7.2054
+ -delta_H -4.20492 kJ/mol # Calculated enthalpy of reaction H2PO4-
+# Enthalpy of formation: -309.82 kcal/mol
+ -analytic 8.2149e+001 3.4077e-002 -1.0431e+003 -3.2970e+001 -1.6301e+001
+# -Range: 0-300
+
+#1.0000 HS- + 1.0000 H+ = H2S
+# -llnl_gamma 3.0
+# log_k +6.99
+# -analytic 1.2833e+002 5.1641e-002 -1.1681e+003 -5.3665e+001 -1.8266e+001
+# -Range: 0-300
+# these (above) H2S values are from
+# Suleimenov & Seward, Geochim. Cosmochim. Acta, v. 61, p. 5187-5198.
+# values below are the original Thermo.com.v8.r6.230 data from somewhere
+
+1.0000 HS- + 1.0000 H+ = H2S
+ -llnl_gamma 3.0
+ log_k +6.9877
+ -delta_H -21.5518 kJ/mol # Calculated enthalpy of reaction H2S
+# Enthalpy of formation: -9.001 kcal/mol
+ -analytic 3.9283e+001 2.8727e-002 1.3477e+003 -1.8331e+001 2.1018e+001
+# -Range: 0-300
+
+2.0000 H+ + 1.0000 SO3-- = H2SO3
+ -llnl_gamma 3.0
+ log_k +9.2132
+ -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H+ + 1.0000 SO4-- = H2SO4
+ -llnl_gamma 3.0
+ log_k -1.0209
+ -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO4
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H+ + 1.0000 Se-- = H2Se
+ -llnl_gamma 3.0
+ log_k +18.7606
+ -delta_H 0 # Not possible to calculate enthalpy of reaction H2Se
+# Enthalpy of formation: 19.412 kJ/mol
+ -analytic 3.6902e+002 1.2855e-001 -5.5900e+003 -1.4946e+002 -9.5054e+001
+# -Range: 0-200
+
+2.0000 H+ + 1.0000 SeO3-- = H2SeO3
+ -llnl_gamma 3.0
+ log_k +9.8589
+ -delta_H 1.7238 kJ/mol # Calculated enthalpy of reaction H2SeO3
+# Enthalpy of formation: -507.469 kJ/mol
+ -analytic 2.7850e+002 1.0460e-001 -5.4934e+003 -1.1371e+002 -9.3383e+001
+# -Range: 0-200
+
+#2.0000 H2O + 1.0000 SiO2 = H2SiO4-- +2.0000 H+
+# -llnl_gamma 4.0
+# log_k -22.96
+# -delta_H 0 # Not possible to calculate enthalpy of reaction H2SiO4-2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H+ + 1.0000 TcO4-- = H2TcO4
+ -llnl_gamma 3.0
+ log_k +9.0049
+ -delta_H 0 # Not possible to calculate enthalpy of reaction H2TcO4
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H2O + 1.0000 VO2+ = H2VO4- + 2.0000 H+
+ -llnl_gamma 4.0
+ log_k -7.0922
+ -delta_H 0 # Not possible to calculate enthalpy of reaction H2VO4-
+# Enthalpy of formation: -0 kcal/mol
+ -analytic 1.7105e+001 -1.7503e-002 -4.2671e+003 -1.8910e+000 -6.6589e+001
+# -Range: 0-300
+
+1.0000 H2AsO4- + 1.0000 H+ = H3AsO4
+ -llnl_gamma 3.0
+ log_k +2.2492
+ -delta_H 7.17876 kJ/mol # Calculated enthalpy of reaction H3AsO4
+# Enthalpy of formation: -902.381 kJ/mol
+ -analytic 1.4043e+002 4.6288e-002 -3.5868e+003 -5.6560e+001 -6.0957e+001
+# -Range: 0-200
+
+3.0000 H+ + 2.0000 HPO4-- = H3P2O7- +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k +14.4165
+ -delta_H 21.8112 kJ/mol # Calculated enthalpy of reaction H3P2O7-
+# Enthalpy of formation: -544.1 kcal/mol
+ -analytic 2.3157e+002 1.0161e-001 -4.3723e+003 -9.4050e+001 -6.8295e+001
+# -Range: 0-300
+
+2.0000 H+ + 1.0000 HPO4-- = H3PO4
+ -llnl_gamma 3.0
+ log_k +9.3751
+ -delta_H 3.74468 kJ/mol # Calculated enthalpy of reaction H3PO4
+# Enthalpy of formation: -307.92 kcal/mol
+ -analytic 1.8380e+002 6.7320e-002 -3.7792e+003 -7.3463e+001 -5.9025e+001
+# -Range: 0-300
+
+#8.0000 H2O + 4.0000 SiO2 = H4(H2SiO4)4---- +4.0000 H+
+# -llnl_gamma 4.0
+# log_k -35.94
+# -delta_H 0 # Not possible to calculate enthalpy of reaction H4(H2SiO4)4-4
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 H+ + 2.0000 HPO4-- = H4P2O7 +1.0000 H2O
+ -llnl_gamma 3.0
+ log_k +15.9263
+ -delta_H 29.7226 kJ/mol # Calculated enthalpy of reaction H4P2O7
+# Enthalpy of formation: -2268.6 kJ/mol
+ -analytic 6.9026e+002 2.4309e-001 -1.6165e+004 -2.7989e+002 -2.7475e+002
+# -Range: 0-200
+
+#8.0000 H2O + 4.0000 SiO2 = H6(H2SiO4)4-- +2.0000 H+
+# -llnl_gamma 4.0
+# log_k -13.64
+# -delta_H 0 # Not possible to calculate enthalpy of reaction H6(H2SiO4)4-2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H2O + 1.0000 Al+++ = HAlO2 +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -16.4329
+ -delta_H 144.704 kJ/mol # Calculated enthalpy of reaction HAlO2
+# Enthalpy of formation: -230.73 kcal/mol
+ -analytic 4.2012e+001 1.9980e-002 -7.7847e+003 -1.5470e+001 -1.2149e+002
+# -Range: 0-300
+
+1.0000 H2AsO3- + 1.0000 H+ = HAsO2 +1.0000 H2O
+ -llnl_gamma 3.0
+ log_k 9.2792
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO2
+# Enthalpy of formation: -0 kcal/mol
+ -analytic 3.1290e+002 9.3052e-002 -6.5052e+003 -1.2510e+002 -1.1058e+002
+# -Range: 0-200
+
+1.0000 H2AsO4- + 1.0000 H+ + 1.0000 F- = HAsO3F- +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k +46.1158
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO3F-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 H2AsO4- = HAsO4-- +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -6.7583
+ -delta_H 3.22168 kJ/mol # Calculated enthalpy of reaction HAsO4-2
+# Enthalpy of formation: -216.62 kcal/mol
+ -analytic -8.4546e+001 -3.4630e-002 1.1829e+003 3.3997e+001 1.8483e+001
+# -Range: 0-300
+
+3.0000 H+ + 2.0000 HS- + 1.0000 H2AsO3- = HAsS2 +3.0000 H2O
+ -llnl_gamma 3.0
+ log_k +30.4803
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HAsS2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 H+ + 1.0000 BrO- = HBrO
+ -llnl_gamma 3.0
+ log_k +8.3889
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HBrO
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 H+ + 1.0000 Cyanide- = HCyanide
+ -llnl_gamma 3.0
+ log_k +9.2359
+ -delta_H -43.5136 kJ/mol # Calculated enthalpy of reaction HCyanide
+# Enthalpy of formation: 25.6 kcal/mol
+ -analytic 1.0536e+001 2.3105e-002 3.3038e+003 -7.7786e+000 5.1550e+001
+# -Range: 0-300
+
+1.0000 H+ + 1.0000 Cl- = HCl
+ -llnl_gamma 3.0
+ log_k -0.67
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HCl
+# Enthalpy of formation: -0 kcal/mol
+ -analytic 4.1893e+002 1.1103e-001 -1.1784e+004 -1.6697e+002 -1.8400e+002
+# -Range: 0-300
+
+1.0000 H+ + 1.0000 ClO- = HClO
+ -llnl_gamma 3.0
+ log_k +7.5692
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HClO
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 H+ + 1.0000 ClO2- = HClO2
+ -llnl_gamma 3.0
+ log_k +3.1698
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HClO2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H2O + 1.0000 Co++ = HCoO2- +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -21.243
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HCoO2-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 H+ + 1.0000 CrO4-- = HCrO4-
+ -llnl_gamma 4.0
+ log_k +6.4944
+ -delta_H 2.9288 kJ/mol # Calculated enthalpy of reaction HCrO4-
+# Enthalpy of formation: -209.9 kcal/mol
+ -analytic 4.4944e+001 3.2740e-002 1.8400e+002 -1.9722e+001 2.8578e+000
+# -Range: 0-300
+
+1.0000 H+ + 1.0000 F- = HF
+ -llnl_gamma 3.0
+ log_k +3.1681
+ -delta_H 13.87 kJ/mol # Calculated enthalpy of reaction HF
+# Enthalpy of formation: -76.835 kcal/mol
+ -analytic 8.6626e+001 3.2861e-002 -2.3026e+003 -3.4559e+001 -3.5956e+001
+# -Range: 0-300
+
+2.0000 F- + 1.0000 H+ = HF2-
+ -llnl_gamma 4.0
+ log_k +2.5509
+ -delta_H 20.7526 kJ/mol # Calculated enthalpy of reaction HF2-
+# Enthalpy of formation: -155.34 kcal/mol
+ -analytic 1.4359e+002 4.0866e-002 -4.6776e+003 -5.5574e+001 -7.3032e+001
+# -Range: 0-300
+
+1.0000 IO3- + 1.0000 H+ = HIO3
+ -llnl_gamma 3.0
+ log_k +0.4915
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HIO3
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 N3- + 1.0000 H+ = HN3
+ -llnl_gamma 3.0
+ log_k +4.7001
+ -delta_H -15 kJ/mol # Calculated enthalpy of reaction HN3
+# Enthalpy of formation: 260.14 kJ/mol
+ -analytic 6.9976e+001 2.4359e-002 -7.1947e+002 -2.8339e+001 -1.2242e+001
+# -Range: 0-200
+
+1.0000 NO2- + 1.0000 H+ = HNO2
+ -llnl_gamma 3.0
+ log_k +3.2206
+ -delta_H -14.782 kJ/mol # Calculated enthalpy of reaction HNO2
+# Enthalpy of formation: -119.382 kJ/mol
+ -analytic 1.9653e+000 -1.1603e-004 0.0000e+000 0.0000e+000 1.1569e+005
+# -Range: 0-200
+
+1.0000 NO3- + 1.0000 H+ = HNO3
+ -llnl_gamma 3.0
+ log_k -1.3025
+ -delta_H 16.8155 kJ/mol # Calculated enthalpy of reaction HNO3
+# Enthalpy of formation: -45.41 kcal/mol
+ -analytic 9.9744e+001 3.4866e-002 -3.0975e+003 -4.0830e+001 -4.8363e+001
+# -Range: 0-300
+
+2.0000 HPO4-- + 1.0000 H+ = HP2O7--- +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k +5.4498
+ -delta_H 23.3326 kJ/mol # Calculated enthalpy of reaction HP2O7-3
+# Enthalpy of formation: -2274.99 kJ/mol
+ -analytic 3.9159e+002 1.5438e-001 -8.7071e+003 -1.6283e+002 -1.3598e+002
+# -Range: 0-300
+
+2.0000 H+ + 1.0000 HPO4-- + 1.0000 F- = HPO3F- +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k +11.2988
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HPO3F-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 RuO4 + 1.0000 H2O = HRuO5- +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -11.5244
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HRuO5-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 H+ + 1.0000 S2O3-- = HS2O3-
+ -llnl_gamma 4.0
+ log_k 1.0139
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HS2O3-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO3-- + 1.0000 H+ = HSO3-
+ -llnl_gamma 4.0
+ log_k +7.2054
+ -delta_H 9.33032 kJ/mol # Calculated enthalpy of reaction HSO3-
+# Enthalpy of formation: -149.67 kcal/mol
+ -analytic 5.5899e+001 3.3623e-002 -5.0120e+002 -2.3040e+001 -7.8373e+000
+# -Range: 0-300
+
+1.0000 SO4-- + 1.0000 H+ = HSO4-
+ -llnl_gamma 4.0
+ log_k +1.9791
+ -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HSO4-
+# Enthalpy of formation: -212.5 kcal/mol
+ -analytic 4.9619e+001 3.0368e-002 -1.1558e+003 -2.1335e+001 -1.8051e+001
+# -Range: 0-300
+
+4.0000 HS- + 3.0000 H+ + 2.0000 Sb(OH)3 = HSb2S4- +6.0000 H2O
+ -llnl_gamma 4.0
+ log_k +50.6100
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HSb2S4-
+# Enthalpy of formation: -0 kcal/mol
+ -analytic 1.7540e+002 8.2177e-002 1.0786e+004 -7.4874e+001 1.6826e+002
+# -Range: 0-300
+
+1.0000 SeO3-- + 1.0000 H+ = HSeO3-
+ -llnl_gamma 4.0
+ log_k +7.2861
+ -delta_H -5.35552 kJ/mol # Calculated enthalpy of reaction HSeO3-
+# Enthalpy of formation: -122.98 kcal/mol
+ -analytic 5.0427e+001 3.2250e-002 2.9603e+002 -2.1711e+001 4.6044e+000
+# -Range: 0-300
+
+1.0000 SeO4-- + 1.0000 H+ = HSeO4-
+ -llnl_gamma 4.0
+ log_k +1.9058
+ -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction HSeO4-
+# Enthalpy of formation: -139 kcal/mol
+ -analytic 1.4160e+002 3.9801e-002 -4.5392e+003 -5.5088e+001 -7.0872e+001
+# -Range: 0-300
+
+1.0000 SiO2 + 1.0000 H2O = HSiO3- +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -9.9525
+ -delta_H 25.991 kJ/mol # Calculated enthalpy of reaction HSiO3-
+# Enthalpy of formation: -271.88 kcal/mol
+ -analytic 6.4211e+001 -2.4872e-002 -1.2707e+004 -1.4681e+001 1.0853e+006
+# -Range: 0-300
+
+1.0000 TcO4-- + 1.0000 H+ = HTcO4-
+ -llnl_gamma 4.0
+ log_k +8.7071
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HTcO4-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H2O + 1.0000 VO2+ = HVO4-- +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -15.1553
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HVO4-2
+# Enthalpy of formation: -0 kcal/mol
+ -analytic -7.0660e+001 -5.2457e-002 -3.5380e+003 3.3534e+001 -5.5186e+001
+# -Range: 0-300
+
+5.0000 H2O + 1.0000 Hf++++ = Hf(OH)5- +5.0000 H+
+ -llnl_gamma 4.0
+ log_k -17.1754
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(OH)5-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Hf++++ + 1.0000 H2O = HfOH+++ +1.0000 H+
+ -llnl_gamma 5.0
+ log_k -0.2951
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HfOH+3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HAcetate + 1.0000 Hg++ = Hg(Acetate)2 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -2.6242
+ -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)2
+# Enthalpy of formation: -198.78 kcal/mol
+ -analytic -2.1959e+001 2.7774e-003 -3.2500e+003 7.7351e+000 9.1508e+005
+# -Range: 0-300
+
+3.0000 HAcetate + 1.0000 Hg++ = Hg(Acetate)3- +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -4.3247
+ -delta_H -59.7057 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)3-
+# Enthalpy of formation: -321.9 kcal/mol
+ -analytic 2.1656e+001 -2.0392e-003 -1.2866e+004 -3.2932e+000 2.3073e+006
+# -Range: 0-300
+
+1.0000 Hg++ + 1.0000 HAcetate = HgAcetate+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -0.4691
+ -delta_H -16.5686 kJ/mol # Calculated enthalpy of reaction HgAcetate+
+# Enthalpy of formation: -79.39 kcal/mol
+ -analytic -1.6355e+001 1.9446e-003 -2.6676e+002 5.1978e+000 2.9805e+005
+# -Range: 0-300
+
+2.0000 HAcetate + 1.0000 Ho+++ = Ho(Acetate)2+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -4.9844
+ -delta_H -28.1583 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)2+
+# Enthalpy of formation: -407.93 kcal/mol
+ -analytic -2.7925e+001 2.5599e-003 -1.4779e+003 8.0785e+000 6.3736e+005
+# -Range: 0-300
+
+3.0000 HAcetate + 1.0000 Ho+++ = Ho(Acetate)3 +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -8.3783
+ -delta_H -47.5721 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)3
+# Enthalpy of formation: -528.67 kcal/mol
+ -analytic -6.5547e+001 -1.1963e-004 -1.8887e+002 1.9796e+001 7.9041e+005
+# -Range: 0-300
+
+2.0000 HCO3- + 1.0000 Ho+++ = Ho(CO3)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -7.3576
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(CO3)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Ho+++ = Ho(HPO4)2-
+ -llnl_gamma 4.0
+ log_k +9.9000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(HPO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Ho+++ = Ho(PO4)2--- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -3.3437
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(PO4)2-3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 SO4-- + 1.0000 Ho+++ = Ho(SO4)2-
+ -llnl_gamma 4.0
+ log_k +4.9000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(SO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Ho+++ + 1.0000 HAcetate = HoAcetate++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -2.1184
+ -delta_H -14.3093 kJ/mol # Calculated enthalpy of reaction HoAcetate+2
+# Enthalpy of formation: -288.52 kcal/mol
+ -analytic -1.8265e+001 1.0753e-003 -6.0695e+002 5.7211e+000 3.3055e+005
+# -Range: 0-300
+
+1.0000 Ho+++ + 1.0000 HCO3- = HoCO3+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -2.2591
+ -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction HoCO3+
+# Enthalpy of formation: -312.6 kcal/mol
+ -analytic 2.3773e+002 5.4448e-002 -6.9916e+003 -9.4063e+001 -1.0917e+002
+# -Range: 0-300
+
+1.0000 Ho+++ + 1.0000 Cl- = HoCl++
+ -llnl_gamma 4.5
+ log_k +0.2353
+ -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction HoCl+2
+# Enthalpy of formation: -205.6 kcal/mol
+ -analytic 7.3746e+001 3.7733e-002 -1.5627e+003 -3.2126e+001 -2.4407e+001
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 Ho+++ = HoCl2+
+ -llnl_gamma 4.0
+ log_k -0.0425
+ -delta_H 17.8489 kJ/mol # Calculated enthalpy of reaction HoCl2+
+# Enthalpy of formation: -244.6 kcal/mol
+ -analytic 1.9928e+002 7.9025e-002 -4.7775e+003 -8.3582e+001 -7.4607e+001
+# -Range: 0-300
+
+3.0000 Cl- + 1.0000 Ho+++ = HoCl3
+ -llnl_gamma 3.0
+ log_k -0.4669
+ -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction HoCl3
+# Enthalpy of formation: -286.4 kcal/mol
+ -analytic 3.8608e+002 1.2638e-001 -9.8339e+003 -1.5809e+002 -1.5356e+002
+# -Range: 0-300
+
+4.0000 Cl- + 1.0000 Ho+++ = HoCl4-
+ -llnl_gamma 4.0
+ log_k -0.8913
+ -delta_H -12.4181 kJ/mol # Calculated enthalpy of reaction HoCl4-
+# Enthalpy of formation: -331.7 kcal/mol
+ -analytic 4.2179e+002 1.2576e-001 -1.0495e+004 -1.7172e+002 -1.6388e+002
+# -Range: 0-300
+
+1.0000 Ho+++ + 1.0000 F- = HoF++
+ -llnl_gamma 4.5
+ log_k +4.7352
+ -delta_H 22.3844 kJ/mol # Calculated enthalpy of reaction HoF+2
+# Enthalpy of formation: -243.8 kcal/mol
+ -analytic 9.5294e+001 4.1702e-002 -2.4460e+003 -3.8296e+001 -3.8195e+001
+# -Range: 0-300
+
+2.0000 F- + 1.0000 Ho+++ = HoF2+
+ -llnl_gamma 4.0
+ log_k +8.2976
+ -delta_H 11.7152 kJ/mol # Calculated enthalpy of reaction HoF2+
+# Enthalpy of formation: -326.5 kcal/mol
+ -analytic 2.2330e+002 8.3497e-002 -4.9105e+003 -9.0272e+001 -7.6690e+001
+# -Range: 0-300
+
+3.0000 F- + 1.0000 Ho+++ = HoF3
+ -llnl_gamma 3.0
+ log_k +10.9071
+ -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction HoF3
+# Enthalpy of formation: -412.5 kcal/mol
+ -analytic 4.1587e+002 1.3308e-001 -9.2193e+003 -1.6717e+002 -1.4398e+002
+# -Range: 0-300
+
+4.0000 F- + 1.0000 Ho+++ = HoF4-
+ -llnl_gamma 4.0
+ log_k +13.0035
+ -delta_H -57.7392 kJ/mol # Calculated enthalpy of reaction HoF4-
+# Enthalpy of formation: -503.4 kcal/mol
+ -analytic 4.4575e+002 1.3182e-001 -8.5485e+003 -1.7916e+002 -1.3352e+002
+# -Range: 0-300
+
+1.0000 Ho+++ + 1.0000 HPO4-- + 1.0000 H+ = HoH2PO4++
+ -llnl_gamma 4.5
+ log_k +9.4484
+ -delta_H -17.9284 kJ/mol # Calculated enthalpy of reaction HoH2PO4+2
+# Enthalpy of formation: -482.1 kcal/mol
+ -analytic 1.0273e+002 6.3161e-002 5.5160e+002 -4.6035e+001 8.5766e+000
+# -Range: 0-300
+
+1.0000 Ho+++ + 1.0000 HCO3- = HoHCO3++
+ -llnl_gamma 4.5
+ log_k +1.6991
+ -delta_H 7.52283 kJ/mol # Calculated enthalpy of reaction HoHCO3+2
+# Enthalpy of formation: -332.1 kcal/mol
+ -analytic 3.3420e+001 3.1394e-002 1.9804e+002 -1.6859e+001 3.0801e+000
+# -Range: 0-300
+
+1.0000 Ho+++ + 1.0000 HPO4-- = HoHPO4+
+ -llnl_gamma 4.0
+ log_k +5.8000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HoHPO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 NO3- + 1.0000 Ho+++ = HoNO3++
+ -llnl_gamma 4.5
+ log_k +0.2148
+ -delta_H -30.0035 kJ/mol # Calculated enthalpy of reaction HoNO3+2
+# Enthalpy of formation: -225.6 kcal/mol
+ -analytic 1.1069e+001 2.5142e-002 2.3943e+003 -1.0650e+001 3.7358e+001
+# -Range: 0-300
+
+1.0000 Ho+++ + 1.0000 H2O = HoO+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -16.0438
+ -delta_H 108.437 kJ/mol # Calculated enthalpy of reaction HoO+
+# Enthalpy of formation: -211.4 kcal/mol
+ -analytic 1.9152e+002 3.0627e-002 -1.3817e+004 -6.8846e+001 -2.1565e+002
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Ho+++ = HoO2- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -33.4804
+ -delta_H 274.613 kJ/mol # Calculated enthalpy of reaction HoO2-
+# Enthalpy of formation: -240 kcal/mol
+ -analytic 1.7987e+002 1.2731e-002 -2.0007e+004 -6.0642e+001 -3.1224e+002
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Ho+++ = HoO2H +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -24.5377
+ -delta_H 216.873 kJ/mol # Calculated enthalpy of reaction HoO2H
+# Enthalpy of formation: -253.8 kcal/mol
+ -analytic 3.3877e+002 4.6282e-002 -2.2925e+004 -1.2133e+002 -3.5782e+002
+# -Range: 0-300
+
+1.0000 Ho+++ + 1.0000 H2O = HoOH++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -7.7609
+ -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction HoOH+2
+# Enthalpy of formation: -219 kcal/mol
+ -analytic 7.1326e+001 1.2657e-002 -6.2461e+003 -2.5018e+001 -9.7485e+001
+# -Range: 0-300
+
+1.0000 Ho+++ + 1.0000 HPO4-- = HoPO4 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k +0.2782
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 Ho+++ = HoSO4+
+ -llnl_gamma 4.0
+ log_k +3.5697
+ -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HoSO4+
+# Enthalpy of formation: -381.5 kcal/mol
+ -analytic 3.0709e+002 8.6579e-002 -9.0693e+003 -1.2078e+002 -1.4161e+002
+# -Range: 0-300
+
+2.0000 HAcetate + 1.0000 K+ = K(Acetate)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -10.2914
+ -delta_H -1.79912 kJ/mol # Calculated enthalpy of reaction K(Acetate)2-
+# Enthalpy of formation: -292.9 kcal/mol
+ -analytic -2.3036e+002 -4.6369e-002 7.0305e+003 8.4997e+001 1.0977e+002
+# -Range: 0-300
+
+1.0000 K+ + 1.0000 Br- = KBr
+ -llnl_gamma 3.0
+ log_k -1.7372
+ -delta_H 12.5102 kJ/mol # Calculated enthalpy of reaction KBr
+# Enthalpy of formation: -86.32 kcal/mol
+ -analytic 1.1320e+002 3.4227e-002 -3.6401e+003 -4.5633e+001 -5.6833e+001
+# -Range: 0-300
+
+1.0000 K+ + 1.0000 HAcetate = KAcetate +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -5.0211
+ -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction KAcetate
+# Enthalpy of formation: -175.22 kcal/mol
+ -analytic -2.6676e-001 -3.2675e-003 -1.7143e+003 -7.1907e-003 1.7726e+005
+# -Range: 0-300
+
+1.0000 K+ + 1.0000 Cl- = KCl
+ -llnl_gamma 3.0
+ log_k -1.4946
+ -delta_H 14.1963 kJ/mol # Calculated enthalpy of reaction KCl
+# Enthalpy of formation: -96.81 kcal/mol
+ -analytic 1.3650e+002 3.8405e-002 -4.4014e+003 -5.4421e+001 -6.8721e+001
+# -Range: 0-300
+
+1.0000 K+ + 1.0000 HPO4-- = KHPO4-
+ -llnl_gamma 4.0
+ log_k +0.7800
+ -delta_H 0 # Not possible to calculate enthalpy of reaction KHPO4-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 K+ + 1.0000 H+ = KHSO4
+ -llnl_gamma 3.0
+ log_k +0.8136
+ -delta_H 29.8319 kJ/mol # Calculated enthalpy of reaction KHSO4
+# Enthalpy of formation: -270.54 kcal/mol
+ -analytic 1.2620e+002 5.7349e-002 -3.3670e+003 -5.3003e+001 -5.2576e+001
+# -Range: 0-300
+
+1.0000 K+ + 1.0000 I- = KI
+ -llnl_gamma 3.0
+ log_k -1.598
+ -delta_H 9.16296 kJ/mol # Calculated enthalpy of reaction KI
+# Enthalpy of formation: -71.68 kcal/mol
+ -analytic 1.0816e+002 3.3683e-002 -3.2143e+003 -4.4054e+001 -5.0187e+001
+# -Range: 0-300
+
+#1.0000 K+ + 1.0000 H2O = KOH +1.0000 H+
+# -llnl_gamma 3.0
+# log_k -14.46
+# -delta_H 0 # Not possible to calculate enthalpy of reaction KOH
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 K+ = KP2O7--- +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k -1.4286
+ -delta_H 34.1393 kJ/mol # Calculated enthalpy of reaction KP2O7-3
+# Enthalpy of formation: -2516.36 kJ/mol
+ -analytic 4.1930e+002 1.4676e-001 -1.1169e+004 -1.7255e+002 -1.7441e+002
+# -Range: 0-300
+
+1.0000 SO4-- + 1.0000 K+ = KSO4-
+ -llnl_gamma 4.0
+ log_k +0.8796
+ -delta_H 2.88696 kJ/mol # Calculated enthalpy of reaction KSO4-
+# Enthalpy of formation: -276.98 kcal/mol
+ -analytic 9.9073e+001 3.7817e-002 -2.1628e+003 -4.1297e+001 -3.3779e+001
+# -Range: 0-300
+
+2.0000 HAcetate + 1.0000 La+++ = La(Acetate)2+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -5.3949
+ -delta_H -23.1375 kJ/mol # Calculated enthalpy of reaction La(Acetate)2+
+# Enthalpy of formation: -407.33 kcal/mol
+ -analytic -1.2805e+001 2.8482e-003 -2.2521e+003 2.9108e+000 6.1659e+005
+# -Range: 0-300
+
+3.0000 HAcetate + 1.0000 La+++ = La(Acetate)3 +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -8.5982
+ -delta_H -41.9237 kJ/mol # Calculated enthalpy of reaction La(Acetate)3
+# Enthalpy of formation: -527.92 kcal/mol
+ -analytic -3.3456e+001 1.2371e-003 -1.5978e+003 8.6343e+000 7.5717e+005
+# -Range: 0-300
+
+2.0000 HCO3- + 1.0000 La+++ = La(CO3)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -8.8576
+ -delta_H 0 # Not possible to calculate enthalpy of reaction La(CO3)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 La+++ = La(HPO4)2-
+ -llnl_gamma 4.0
+ log_k +8.4000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction La(HPO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 La+++ = La(PO4)2--- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -7.0437
+ -delta_H 0 # Not possible to calculate enthalpy of reaction La(PO4)2-3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 SO4-- + 1.0000 La+++ = La(SO4)2-
+ -llnl_gamma 4.0
+ log_k +5.1000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction La(SO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 La+++ + 2.0000 H2O = La2(OH)2++++ +2.0000 H+
+ -llnl_gamma 5.5
+ log_k -22.9902
+ -delta_H 0 # Not possible to calculate enthalpy of reaction La2(OH)2+4
+# Enthalpy of formation: -0 kcal/mol
+
+9.0000 H2O + 5.0000 La+++ = La5(OH)9+6 +9.0000 H+
+ -llnl_gamma 6.0
+ log_k -71.1557
+ -delta_H 0 # Not possible to calculate enthalpy of reaction La5(OH)9+6
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 La+++ + 1.0000 HAcetate = LaAcetate++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -2.2063
+ -delta_H -12.5938 kJ/mol # Calculated enthalpy of reaction LaAcetate+2
+# Enthalpy of formation: -288.71 kcal/mol
+ -analytic -1.0803e+001 8.5239e-004 -1.1143e+003 3.3273e+000 3.4305e+005
+# -Range: 0-300
+
+1.0000 La+++ + 1.0000 HCO3- = LaCO3+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -3.212
+ -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction LaCO3+
+# Enthalpy of formation: -313.1 kcal/mol
+ -analytic 2.3046e+002 5.2419e-002 -7.1063e+003 -9.1109e+001 -1.1095e+002
+# -Range: 0-300
+
+1.0000 La+++ + 1.0000 Cl- = LaCl++
+ -llnl_gamma 4.5
+ log_k +0.3086
+ -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction LaCl+2
+# Enthalpy of formation: -206.1 kcal/mol
+ -analytic 7.5802e+001 3.6641e-002 -1.7234e+003 -3.2578e+001 -2.6914e+001
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 La+++ = LaCl2+
+ -llnl_gamma 4.0
+ log_k -0.0425
+ -delta_H 19.1041 kJ/mol # Calculated enthalpy of reaction LaCl2+
+# Enthalpy of formation: -244.9 kcal/mol
+ -analytic 2.1632e+002 7.9274e-002 -5.5883e+003 -8.9400e+001 -8.7264e+001
+# -Range: 0-300
+
+3.0000 Cl- + 1.0000 La+++ = LaCl3
+ -llnl_gamma 3.0
+ log_k -0.3936
+ -delta_H 12.5478 kJ/mol # Calculated enthalpy of reaction LaCl3
+# Enthalpy of formation: -286.4 kcal/mol
+ -analytic 4.2210e+002 1.2792e-001 -1.1444e+004 -1.7062e+002 -1.7869e+002
+# -Range: 0-300
+
+4.0000 Cl- + 1.0000 La+++ = LaCl4-
+ -llnl_gamma 4.0
+ log_k -0.818
+ -delta_H -7.81571 kJ/mol # Calculated enthalpy of reaction LaCl4-
+# Enthalpy of formation: -331.2 kcal/mol
+ -analytic 4.8802e+002 1.3053e-001 -1.3344e+004 -1.9518e+002 -2.0836e+002
+# -Range: 0-300
+
+1.0000 La+++ + 1.0000 F- = LaF++
+ -llnl_gamma 4.5
+ log_k +3.8556
+ -delta_H 26.5684 kJ/mol # Calculated enthalpy of reaction LaF+2
+# Enthalpy of formation: -243.4 kcal/mol
+ -analytic 9.6765e+001 4.0513e-002 -2.8042e+003 -3.8617e+001 -4.3785e+001
+# -Range: 0-300
+
+2.0000 F- + 1.0000 La+++ = LaF2+
+ -llnl_gamma 4.0
+ log_k +6.6850
+ -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction LaF2+
+# Enthalpy of formation: -325.2 kcal/mol
+ -analytic 2.3923e+002 8.3559e-002 -6.0536e+003 -9.5821e+001 -9.4531e+001
+# -Range: 0-300
+
+3.0000 F- + 1.0000 La+++ = LaF3
+ -llnl_gamma 3.0
+ log_k +8.7081
+ -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction LaF3
+# Enthalpy of formation: -410.2 kcal/mol
+ -analytic 4.5123e+002 1.3460e-001 -1.1334e+004 -1.7967e+002 -1.7699e+002
+# -Range: 0-300
+
+4.0000 F- + 1.0000 La+++ = LaF4-
+ -llnl_gamma 4.0
+ log_k +10.3647
+ -delta_H -41.4216 kJ/mol # Calculated enthalpy of reaction LaF4-
+# Enthalpy of formation: -500.1 kcal/mol
+ -analytic 5.0747e+002 1.3563e-001 -1.1903e+004 -2.0108e+002 -1.8588e+002
+# -Range: 0-300
+
+1.0000 La+++ + 1.0000 HPO4-- + 1.0000 H+ = LaH2PO4++
+ -llnl_gamma 4.5
+ log_k +9.7417
+ -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction LaH2PO4+2
+# Enthalpy of formation: -482.8 kcal/mol
+ -analytic 1.0530e+002 6.2177e-002 4.0686e+002 -4.6642e+001 6.3174e+000
+# -Range: 0-300
+
+1.0000 La+++ + 1.0000 HCO3- = LaHCO3++
+ -llnl_gamma 4.5
+ log_k +1.9923
+ -delta_H 6.68603 kJ/mol # Calculated enthalpy of reaction LaHCO3+2
+# Enthalpy of formation: -332.9 kcal/mol
+ -analytic 3.6032e+001 3.0405e-002 5.1281e+001 -1.7478e+001 7.8933e-001
+# -Range: 0-300
+
+1.0000 La+++ + 1.0000 HPO4-- = LaHPO4+
+ -llnl_gamma 4.0
+ log_k +5.1000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction LaHPO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 NO3- + 1.0000 La+++ = LaNO3++
+ -llnl_gamma 4.5
+ log_k +0.5813
+ -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction LaNO3+2
+# Enthalpy of formation: -226 kcal/mol
+ -analytic 1.4136e+001 2.4247e-002 2.1998e+003 -1.1371e+001 3.4322e+001
+# -Range: 0-300
+
+1.0000 La+++ + 1.0000 H2O = LaO+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -18.1696
+ -delta_H 121.407 kJ/mol # Calculated enthalpy of reaction LaO+
+# Enthalpy of formation: -208.9 kcal/mol
+ -analytic 1.8691e+002 2.9275e-002 -1.4385e+004 -6.6906e+001 -2.2452e+002
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 La+++ = LaO2- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -40.8105
+ -delta_H 318.126 kJ/mol # Calculated enthalpy of reaction LaO2-
+# Enthalpy of formation: -230.2 kcal/mol
+ -analytic 1.8374e+002 1.2355e-002 -2.2472e+004 -6.1779e+001 -3.5070e+002
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 La+++ = LaO2H +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -27.9095
+ -delta_H 237.375 kJ/mol # Calculated enthalpy of reaction LaO2H
+# Enthalpy of formation: -249.5 kcal/mol
+ -analytic 3.3862e+002 4.4808e-002 -2.4083e+004 -1.2088e+002 -3.7589e+002
+# -Range: 0-300
+
+1.0000 La+++ + 1.0000 H2O = LaOH++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -8.6405
+ -delta_H 82.4959 kJ/mol # Calculated enthalpy of reaction LaOH+2
+# Enthalpy of formation: -218.2 kcal/mol
+ -analytic 6.5529e+001 1.1104e-002 -6.3920e+003 -2.2646e+001 -9.9760e+001
+# -Range: 0-300
+
+1.0000 La+++ + 1.0000 HPO4-- = LaPO4 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -1.3618
+ -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 La+++ = LaSO4+
+ -llnl_gamma 4.0
+ log_k +3.6430
+ -delta_H 18.4096 kJ/mol # Calculated enthalpy of reaction LaSO4+
+# Enthalpy of formation: -382.6 kcal/mol
+ -analytic 3.0657e+002 8.4093e-002 -9.1074e+003 -1.2019e+002 -1.4220e+002
+# -Range: 0-300
+
+2.0000 HAcetate + 1.0000 Li+ = Li(Acetate)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -9.2674
+ -delta_H -24.7609 kJ/mol # Calculated enthalpy of reaction Li(Acetate)2-
+# Enthalpy of formation: -304.67 kcal/mol
+ -analytic -3.3702e+002 -6.0849e-002 1.1952e+004 1.2359e+002 1.8659e+002
+# -Range: 0-300
+
+1.0000 Li+ + 1.0000 HAcetate = LiAcetate +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -4.4589
+ -delta_H -6.64419 kJ/mol # Calculated enthalpy of reaction LiAcetate
+# Enthalpy of formation: -184.24 kcal/mol
+ -analytic -3.8391e+000 -7.3938e-004 -1.0829e+003 3.4134e-001 2.1318e+005
+# -Range: 0-300
+
+1.0000 Li+ + 1.0000 Cl- = LiCl
+ -llnl_gamma 3.0
+ log_k -1.5115
+ -delta_H 3.36812 kJ/mol # Calculated enthalpy of reaction LiCl
+# Enthalpy of formation: -105.68 kcal/mol
+ -analytic 1.2484e+002 4.1941e-002 -3.2439e+003 -5.1708e+001 -5.0655e+001
+# -Range: 0-300
+
+1.0000 Li+ + 1.0000 H2O = LiOH +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -13.64
+ -delta_H 0 # Not possible to calculate enthalpy of reaction LiOH
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 Li+ = LiSO4-
+ -llnl_gamma 4.0
+ log_k +0.7700
+ -delta_H 0 # Not possible to calculate enthalpy of reaction LiSO4-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HAcetate + 1.0000 Lu+++ = Lu(Acetate)2+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -4.9625
+ -delta_H -38.5346 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)2+
+# Enthalpy of formation: -409.31 kcal/mol
+ -analytic -2.7341e+001 2.5097e-003 -1.4157e+003 7.5026e+000 6.9682e+005
+# -Range: 0-300
+
+3.0000 HAcetate + 1.0000 Lu+++ = Lu(Acetate)3 +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -8.3489
+ -delta_H -64.5173 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)3
+# Enthalpy of formation: -531.62 kcal/mol
+ -analytic -5.0225e+001 3.3508e-003 -6.2901e+002 1.3262e+001 9.0737e+005
+# -Range: 0-300
+
+2.0000 HCO3- + 1.0000 Lu+++ = Lu(CO3)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -6.8576
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(CO3)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Lu+++ = Lu(HPO4)2-
+ -llnl_gamma 4.0
+ log_k +10.3000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(HPO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Lu+++ = Lu(PO4)2--- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -2.7437
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(PO4)2-3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 SO4-- + 1.0000 Lu+++ = Lu(SO4)2-
+ -llnl_gamma 4.0
+ log_k +5.3000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(SO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Lu+++ + 1.0000 HAcetate = LuAcetate++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -2.1037
+ -delta_H -18.9703 kJ/mol # Calculated enthalpy of reaction LuAcetate+2
+# Enthalpy of formation: -288.534 kcal/mol
+ -analytic -6.5982e+000 2.4512e-003 -1.2666e+003 1.4226e+000 4.0045e+005
+# -Range: 0-300
+
+1.0000 Lu+++ + 1.0000 HCO3- = LuCO3+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -2.0392
+ -delta_H 78.2324 kJ/mol # Calculated enthalpy of reaction LuCO3+
+# Enthalpy of formation: -314.1 kcal/mol
+ -analytic 2.3840e+002 5.4774e-002 -6.8317e+003 -9.4500e+001 -1.0667e+002
+# -Range: 0-300
+
+1.0000 Lu+++ + 1.0000 Cl- = LuCl++
+ -llnl_gamma 4.5
+ log_k -0.0579
+ -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction LuCl+2
+# Enthalpy of formation: -204.6 kcal/mol
+ -analytic 6.6161e+001 3.6521e-002 -1.2938e+003 -2.9397e+001 -2.0209e+001
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 Lu+++ = LuCl2+
+ -llnl_gamma 4.0
+ log_k -0.6289
+ -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction LuCl2+
+# Enthalpy of formation: -244 kcal/mol
+ -analytic 1.8608e+002 7.7283e-002 -4.2349e+003 -7.9007e+001 -6.6137e+001
+# -Range: 0-300
+
+3.0000 Cl- + 1.0000 Lu+++ = LuCl3
+ -llnl_gamma 3.0
+ log_k -1.1999
+ -delta_H 3.56895 kJ/mol # Calculated enthalpy of reaction LuCl3
+# Enthalpy of formation: -286.846 kcal/mol
+ -analytic 3.7060e+002 1.2564e-001 -8.9374e+003 -1.5325e+002 -1.3957e+002
+# -Range: 0-300
+
+4.0000 Cl- + 1.0000 Lu+++ = LuCl4-
+ -llnl_gamma 4.0
+ log_k -1.771
+ -delta_H -25.8069 kJ/mol # Calculated enthalpy of reaction LuCl4-
+# Enthalpy of formation: -333.8 kcal/mol
+ -analytic 3.8876e+002 1.2200e-001 -8.6965e+003 -1.6071e+002 -1.3582e+002
+# -Range: 0-300
+
+1.0000 Lu+++ + 1.0000 F- = LuF++
+ -llnl_gamma 4.5
+ log_k +4.8085
+ -delta_H 25.7316 kJ/mol # Calculated enthalpy of reaction LuF+2
+# Enthalpy of formation: -241.9 kcal/mol
+ -analytic 9.0303e+001 4.0963e-002 -2.4140e+003 -3.6203e+001 -3.7694e+001
+# -Range: 0-300
+
+2.0000 F- + 1.0000 Lu+++ = LuF2+
+ -llnl_gamma 4.0
+ log_k +8.4442
+ -delta_H 14.2256 kJ/mol # Calculated enthalpy of reaction LuF2+
+# Enthalpy of formation: -324.8 kcal/mol
+ -analytic 2.1440e+002 8.2559e-002 -4.7009e+003 -8.6790e+001 -7.3417e+001
+# -Range: 0-300
+
+3.0000 F- + 1.0000 Lu+++ = LuF3
+ -llnl_gamma 3.0
+ log_k +11.0999
+ -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction LuF3
+# Enthalpy of formation: -411.3 kcal/mol
+ -analytic 4.0247e+002 1.3233e-001 -8.6775e+003 -1.6232e+002 -1.3552e+002
+# -Range: 0-300
+
+4.0000 F- + 1.0000 Lu+++ = LuF4-
+ -llnl_gamma 4.0
+ log_k +13.2967
+ -delta_H -64.0152 kJ/mol # Calculated enthalpy of reaction LuF4-
+# Enthalpy of formation: -503.8 kcal/mol
+ -analytic 4.2541e+002 1.3070e-001 -7.4276e+003 -1.7220e+002 -1.1603e+002
+# -Range: 0-300
+
+1.0000 Lu+++ + 1.0000 HPO4-- + 1.0000 H+ = LuH2PO4++
+ -llnl_gamma 4.5
+ log_k +9.5950
+ -delta_H -23.786 kJ/mol # Calculated enthalpy of reaction LuH2PO4+2
+# Enthalpy of formation: -482.4 kcal/mol
+ -analytic 9.4223e+001 6.1797e-002 1.1102e+003 -4.3131e+001 1.7296e+001
+# -Range: 0-300
+
+1.0000 Lu+++ + 1.0000 HCO3- = LuHCO3++
+ -llnl_gamma 4.5
+ log_k +1.9190
+ -delta_H 1.66523 kJ/mol # Calculated enthalpy of reaction LuHCO3+2
+# Enthalpy of formation: -332.4 kcal/mol
+ -analytic 2.3187e+001 2.9604e-002 8.1268e+002 -1.3252e+001 1.2674e+001
+# -Range: 0-300
+
+1.0000 Lu+++ + 1.0000 HPO4-- = LuHPO4+
+ -llnl_gamma 4.0
+ log_k +6.0000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction LuHPO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 NO3- + 1.0000 Lu+++ = LuNO3++
+ -llnl_gamma 4.5
+ log_k +0.5813
+ -delta_H -41.7187 kJ/mol # Calculated enthalpy of reaction LuNO3+2
+# Enthalpy of formation: -227.3 kcal/mol
+ -analytic 1.7412e+000 2.3703e-002 3.2605e+003 -7.7334e+000 5.0876e+001
+# -Range: 0-300
+
+1.0000 Lu+++ + 1.0000 H2O = LuO+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -15.3108
+ -delta_H 99.6503 kJ/mol # Calculated enthalpy of reaction LuO+
+# Enthalpy of formation: -212.4 kcal/mol
+ -analytic 1.5946e+002 2.6603e-002 -1.2215e+004 -5.7276e+001 -1.9065e+002
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Lu+++ = LuO2- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -31.9411
+ -delta_H 258.713 kJ/mol # Calculated enthalpy of reaction LuO2-
+# Enthalpy of formation: -242.7 kcal/mol
+ -analytic 1.1522e+002 5.0221e-003 -1.6847e+004 -3.7244e+001 -2.6292e+002
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Lu+++ = LuO2H +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -23.878
+ -delta_H 206.832 kJ/mol # Calculated enthalpy of reaction LuO2H
+# Enthalpy of formation: -255.1 kcal/mol
+ -analytic 2.8768e+002 4.2338e-002 -2.0443e+004 -1.0330e+002 -3.1907e+002
+# -Range: 0-300
+
+1.0000 Lu+++ + 1.0000 H2O = LuOH++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -7.6143
+ -delta_H 72.0359 kJ/mol # Calculated enthalpy of reaction LuOH+2
+# Enthalpy of formation: -219 kcal/mol
+ -analytic 4.2937e+001 9.2421e-003 -4.9953e+003 -1.4769e+001 -7.7960e+001
+# -Range: 0-300
+
+1.0000 Lu+++ + 1.0000 HPO4-- = LuPO4 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k +0.6782
+ -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 Lu+++ = LuSO4+
+ -llnl_gamma 4.0
+ log_k +3.5697
+ -delta_H 19.5393 kJ/mol # Calculated enthalpy of reaction LuSO4+
+# Enthalpy of formation: -380.63 kcal/mol
+ -analytic 3.0108e+002 8.5238e-002 -8.8411e+003 -1.1850e+002 -1.3805e+002
+# -Range: 0-300
+
+2.0000 HAcetate + 1.0000 Mg++ = Mg(Acetate)2 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -7.473
+ -delta_H -23.8195 kJ/mol # Calculated enthalpy of reaction Mg(Acetate)2
+# Enthalpy of formation: -349.26 kcal/mol
+ -analytic -4.3954e+001 -3.1842e-004 -1.2033e+003 1.3556e+001 6.3058e+005
+# -Range: 0-300
+
+#4.0000 Mg++ + 4.0000 H2O = Mg4(OH)4++++ +4.0000 H+
+# -llnl_gamma 5.5
+# log_k -39.75
+# -delta_H 0 # Not possible to calculate enthalpy of reaction Mg4(OH)4+4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Mg++ + 1.0000 H2O + 1.0000 B(OH)3 = MgB(OH)4+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -7.3467
+ -delta_H 0 # Not possible to calculate enthalpy of reaction MgB(OH)4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Mg++ + 1.0000 HAcetate = MgAcetate+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -3.4781
+ -delta_H -8.42239 kJ/mol # Calculated enthalpy of reaction MgAcetate+
+# Enthalpy of formation: -229.48 kcal/mol
+ -analytic -2.3548e+001 -1.6071e-003 -4.2228e+002 7.7009e+000 2.5981e+005
+# -Range: 0-300
+
+1.0000 Mg++ + 1.0000 HCO3- = MgCO3 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -7.3499
+ -delta_H 23.8279 kJ/mol # Calculated enthalpy of reaction MgCO3
+# Enthalpy of formation: -270.57 kcal/mol
+ -analytic 2.3465e+002 5.5538e-002 -8.3947e+003 -9.3104e+001 -1.3106e+002
+# -Range: 0-300
+
+1.0000 Mg++ + 1.0000 Cl- = MgCl+
+ -llnl_gamma 4.0
+ log_k -0.1349
+ -delta_H -0.58576 kJ/mol # Calculated enthalpy of reaction MgCl+
+# Enthalpy of formation: -151.44 kcal/mol
+ -analytic 4.3363e+001 3.2858e-002 1.1878e+002 -2.1688e+001 1.8403e+000
+# -Range: 0-300
+
+1.0000 Mg++ + 1.0000 F- = MgF+
+ -llnl_gamma 4.0
+ log_k +1.3524
+ -delta_H 2.37233 kJ/mol # Calculated enthalpy of reaction MgF+
+# Enthalpy of formation: -190.95 kcal/mol
+ -analytic 6.4311e+001 3.5184e-002 -7.3241e+002 -2.8678e+001 -1.1448e+001
+# -Range: 0-300
+
+1.0000 Mg++ + 1.0000 HPO4-- + 1.0000 H+ = MgH2PO4+
+ -llnl_gamma 4.0
+ log_k +1.6600
+ -delta_H 0 # Not possible to calculate enthalpy of reaction MgH2PO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Mg++ + 1.0000 HCO3- = MgHCO3+
+ -llnl_gamma 4.0
+ log_k +1.0357
+ -delta_H 2.15476 kJ/mol # Calculated enthalpy of reaction MgHCO3+
+# Enthalpy of formation: -275.75 kcal/mol
+ -analytic 3.8459e+001 3.0076e-002 9.8068e+001 -1.8869e+001 1.5187e+000
+# -Range: 0-300
+
+1.0000 Mg++ + 1.0000 HPO4-- = MgHPO4
+ -llnl_gamma 3.0
+ log_k +2.9100
+ -delta_H 0 # Not possible to calculate enthalpy of reaction MgHPO4
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Mg++ = MgP2O7-- +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k +3.4727
+ -delta_H 38.5451 kJ/mol # Calculated enthalpy of reaction MgP2O7-2
+# Enthalpy of formation: -2725.74 kJ/mol
+ -analytic 4.8038e+002 1.2530e-001 -1.5175e+004 -1.8724e+002 -2.3693e+002
+# -Range: 0-300
+
+1.0000 Mg++ + 1.0000 HPO4-- = MgPO4- +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -5.7328
+ -delta_H 0 # Not possible to calculate enthalpy of reaction MgPO4-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 Mg++ = MgSO4
+ -llnl_gamma 3.0
+ log_k +2.4117
+ -delta_H 19.6051 kJ/mol # Calculated enthalpy of reaction MgSO4
+# Enthalpy of formation: -1355.96 kJ/mol
+ -analytic 1.7994e+002 6.4715e-002 -4.7314e+003 -7.3123e+001 -8.0408e+001
+# -Range: 0-200
+
+2.0000 HAcetate + 1.0000 Mn++ = Mn(Acetate)2 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -7.4547
+ -delta_H -11.4893 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)2
+# Enthalpy of formation: -287.67 kcal/mol
+ -analytic -9.0558e-001 5.9656e-003 -4.3531e+003 -1.1063e+000 8.0323e+005
+# -Range: 0-300
+
+3.0000 HAcetate + 1.0000 Mn++ = Mn(Acetate)3- +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -11.8747
+ -delta_H -30.3591 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)3-
+# Enthalpy of formation: -408.28 kcal/mol
+ -analytic -3.8531e+000 -9.9140e-003 -1.2065e+004 5.1424e+000 2.0175e+006
+# -Range: 0-300
+
+2.0000 NO3- + 1.0000 Mn++ = Mn(NO3)2
+ -llnl_gamma 3.0
+ log_k +0.6000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(NO3)2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H2O + 1.0000 Mn++ = Mn(OH)2 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -22.2
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)2
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 H2O + 1.0000 Mn++ = Mn(OH)3- +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -34.2278
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3-
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 H2O + 1.0000 Mn++ = Mn(OH)4-- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -48.3
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)4-2
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 H2O + 2.0000 Mn++ = Mn2(OH)3+ +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -23.9
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2(OH)3+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 Mn++ + 1.0000 H2O = Mn2OH+++ +1.0000 H+
+ -llnl_gamma 5.0
+ log_k -10.56
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2OH+3
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Mn++ + 1.0000 HAcetate = MnAcetate+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -3.5404
+ -delta_H -3.07942 kJ/mol # Calculated enthalpy of reaction MnAcetate+
+# Enthalpy of formation: -169.56 kcal/mol
+ -analytic -1.4061e+001 1.8149e-003 -8.6438e+002 4.0354e+000 2.5831e+005
+# -Range: 0-300
+
+1.0000 Mn++ + 1.0000 HCO3- = MnCO3 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -5.8088
+ -delta_H 0 # Not possible to calculate enthalpy of reaction MnCO3
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Mn++ + 1.0000 Cl- = MnCl+
+ -llnl_gamma 4.0
+ log_k +0.3013
+ -delta_H 18.3134 kJ/mol # Calculated enthalpy of reaction MnCl+
+# Enthalpy of formation: -88.28 kcal/mol
+ -analytic 8.7072e+001 4.0361e-002 -2.1786e+003 -3.6966e+001 -3.4022e+001
+# -Range: 0-300
+
+3.0000 Cl- + 1.0000 Mn++ = MnCl3-
+ -llnl_gamma 4.0
+ log_k -0.3324
+ -delta_H 0 # Not possible to calculate enthalpy of reaction MnCl3-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Mn++ + 1.0000 F- = MnF+
+ -llnl_gamma 4.0
+ log_k +1.4300
+ -delta_H 0 # Not possible to calculate enthalpy of reaction MnF+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Mn++ + 1.0000 HPO4-- + 1.0000 H+ = MnH2PO4+
+ -llnl_gamma 4.0
+ log_k +8.5554
+ -delta_H 0 # Not possible to calculate enthalpy of reaction MnH2PO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Mn++ + 1.0000 HCO3- = MnHCO3+
+ -llnl_gamma 4.0
+ log_k +0.8816
+ -delta_H 0 # Not possible to calculate enthalpy of reaction MnHCO3+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Mn++ + 1.0000 HPO4-- = MnHPO4
+ -llnl_gamma 3.0
+ log_k +3.5800
+ -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 NO3- + 1.0000 Mn++ = MnNO3+
+ -llnl_gamma 4.0
+ log_k +0.2000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction MnNO3+
+# Enthalpy of formation: -0 kcal/mol
+
+1.5000 H2O + 1.2500 O2 + 1.0000 Mn++ = MnO4- +3.0000 H+
+ -llnl_gamma 3.5
+ log_k -20.2963
+ -delta_H 123.112 kJ/mol # Calculated enthalpy of reaction MnO4-
+# Enthalpy of formation: -129.4 kcal/mol
+ -analytic 1.8544e+001 -1.7618e-002 -6.7332e+003 -3.3193e+000 -2.4924e+005
+# -Range: 0-300
+
+1.0000 Mn++ + 1.0000 H2O = MnOH+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -10.59
+ -delta_H 0 # Not possible to calculate enthalpy of reaction MnOH+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Mn++ + 1.0000 HPO4-- = MnPO4- +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -5.1318
+ -delta_H 0 # Not possible to calculate enthalpy of reaction MnPO4-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 Mn++ = MnSO4
+ -llnl_gamma 3.0
+ log_k +2.3529
+ -delta_H 14.1168 kJ/mol # Calculated enthalpy of reaction MnSO4
+# Enthalpy of formation: -266.75 kcal/mol
+ -analytic 2.9448e+002 8.5294e-002 -8.1366e+003 -1.1729e+002 -1.2705e+002
+# -Range: 0-300
+
+1.0000 SeO4-- + 1.0000 Mn++ = MnSeO4
+ -llnl_gamma 3.0
+ log_k +2.4300
+ -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO4
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HAcetate + 1.0000 NH3 = NH4(Acetate)2- +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -0.1928
+ -delta_H -56.735 kJ/mol # Calculated enthalpy of reaction NH4(Acetate)2-
+# Enthalpy of formation: -265.2 kcal/mol
+ -analytic 3.7137e+001 -1.2242e-002 -8.4764e+003 -8.4308e+000 1.3883e+006
+# -Range: 0-300
+
+1.0000 NH3 + 1.0000 H+ = NH4+
+ -llnl_gamma 2.5
+ log_k +9.2410
+ -delta_H -51.9234 kJ/mol # Calculated enthalpy of reaction NH4+
+# Enthalpy of formation: -31.85 kcal/mol
+ -analytic -1.4527e+001 -5.0518e-003 3.0447e+003 6.0865e+000 4.7515e+001
+# -Range: 0-300
+
+1.0000 NH3 + 1.0000 HAcetate = NH4Acetate
+ -llnl_gamma 3.0
+ log_k +4.6964
+ -delta_H -48.911 kJ/mol # Calculated enthalpy of reaction NH4Acetate
+# Enthalpy of formation: -147.23 kcal/mol
+ -analytic 1.4104e+001 -4.3664e-003 -1.0746e+003 -3.6999e+000 4.1428e+005
+# -Range: 0-300
+
+1.0000 SO4-- + 1.0000 NH3 + 1.0000 H+ = NH4SO4-
+ -llnl_gamma 4.0
+ log_k +0.9400
+ -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SO4-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Sb(OH)3 + 1.0000 NH3 = NH4SbO2 +1.0000 H2O
+ -llnl_gamma 3.0
+ log_k -2.5797
+ -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SbO2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HAcetate + 1.0000 Na+ = Na(Acetate)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -9.9989
+ -delta_H -11.5771 kJ/mol # Calculated enthalpy of reaction Na(Acetate)2-
+# Enthalpy of formation: -292.4 kcal/mol
+ -analytic -2.9232e+002 -5.5708e-002 9.6601e+003 1.0772e+002 1.5082e+002
+# -Range: 0-300
+
+1.0000 O_phthalate-2 + 1.0000 Na+ = Na(O_phthalate)-
+ -llnl_gamma 4.0
+ log_k +0.7000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Na(O_phthalate)-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 Na+ + 2.0000 HPO4-- = Na2P2O7-- +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k +0.4437
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Na2P2O7-2
+# Enthalpy of formation: -0 kcal/mol
+
+#2.0000 H2O + 1.0000 Na+ + 1.0000 Al+++ = NaAlO2 +4.0000 H+
+# -llnl_gamma 3.0
+# log_k -23.6266
+# -delta_H 190.326 kJ/mol # Calculated enthalpy of reaction NaAlO2
+# Enthalpy of formation: -277.259 kcal/mol
+# -analytic 1.2288e+002 3.4921e-002 -1.2808e+004 -4.6046e+001 -1.9990e+002
+# -Range: 0-300
+
+1.0000 Na+ + 1.0000 H2O + 1.0000 B(OH)3 = NaB(OH)4 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -8.974
+ -delta_H 0 # Not possible to calculate enthalpy of reaction NaB(OH)4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Na+ + 1.0000 Br- = NaBr
+ -llnl_gamma 3.0
+ log_k -1.3568
+ -delta_H 6.87431 kJ/mol # Calculated enthalpy of reaction NaBr
+# Enthalpy of formation: -84.83 kcal/mol
+ -analytic 1.1871e+002 3.7271e-002 -3.4061e+003 -4.8386e+001 -5.3184e+001
+# -Range: 0-300
+
+1.0000 Na+ + 1.0000 HAcetate = NaAcetate +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -4.8606
+ -delta_H -0.029288 kJ/mol # Calculated enthalpy of reaction NaAcetate
+# Enthalpy of formation: -173.54 kcal/mol
+ -analytic 6.4833e+000 -1.8739e-003 -2.0902e+003 -2.6121e+000 2.3990e+005
+# -Range: 0-300
+
+1.0000 Na+ + 1.0000 HCO3- = NaCO3- +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -9.8144
+ -delta_H -5.6521 kJ/mol # Calculated enthalpy of reaction NaCO3-
+# Enthalpy of formation: -935.885 kJ/mol
+ -analytic 1.6939e+002 5.3122e-004 -7.6768e+003 -6.2078e+001 -1.1984e+002
+# -Range: 0-300
+
+1.0000 Na+ + 1.0000 Cl- = NaCl
+ -llnl_gamma 3.0
+ log_k -0.777
+ -delta_H 5.21326 kJ/mol # Calculated enthalpy of reaction NaCl
+# Enthalpy of formation: -96.12 kcal/mol
+ -analytic 1.1398e+002 3.6386e-002 -3.0847e+003 -4.6571e+001 -4.8167e+001
+# -Range: 0-300
+
+1.0000 Na+ + 1.0000 F- = NaF
+ -llnl_gamma 3.0
+ log_k -0.9976
+ -delta_H 7.20903 kJ/mol # Calculated enthalpy of reaction NaF
+# Enthalpy of formation: -135.86 kcal/mol
+ -analytic 1.2507e+002 3.8619e-002 -3.5436e+003 -5.0787e+001 -5.5332e+001
+# -Range: 0-300
+
+1.0000 Na+ + 1.0000 HCO3- = NaHCO3
+ -llnl_gamma 3.0
+ log_k +0.1541
+ -delta_H -13.7741 kJ/mol # Calculated enthalpy of reaction NaHCO3
+# Enthalpy of formation: -944.007 kJ/mol
+ -analytic -9.0668e+001 -2.9866e-002 2.7947e+003 3.6515e+001 4.7489e+001
+# -Range: 0-200
+
+2.0000 HPO4-- + 1.0000 Na+ + 1.0000 H+ = NaHP2O7-- +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k +6.8498
+ -delta_H 0 # Not possible to calculate enthalpy of reaction NaHP2O7-2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Na+ + 1.0000 HPO4-- = NaHPO4-
+ -llnl_gamma 4.0
+ log_k +0.9200
+ -delta_H 0 # Not possible to calculate enthalpy of reaction NaHPO4-
+# Enthalpy of formation: -0 kcal/mol
+
+#1.0000 SiO2 + 1.0000 Na+ + 1.0000 H2O = NaHSiO3 +1.0000 H+
+# -llnl_gamma 3.0
+# log_k -8.304
+# -delta_H 11.6524 kJ/mol # Calculated enthalpy of reaction NaHSiO3
+# Enthalpy of formation: -332.74 kcal/mol
+ -analytic 3.6045e+001 -9.0411e-003 -6.6605e+003 -1.0447e+001 5.8415e+005
+# -Range: 0-300
+
+1.0000 Na+ + 1.0000 I- = NaI
+ -llnl_gamma 3.0
+ log_k -1.54
+ -delta_H 7.33455 kJ/mol # Calculated enthalpy of reaction NaI
+# Enthalpy of formation: -69.28 kcal/mol
+ -analytic 9.8742e+001 3.2917e-002 -2.7576e+003 -4.0748e+001 -4.3058e+001
+# -Range: 0-300
+
+#1.0000 Na+ + 1.0000 H2O = NaOH +1.0000 H+
+# -llnl_gamma 3.0
+# log_k -14.7948
+# -delta_H 53.6514 kJ/mol # Calculated enthalpy of reaction NaOH
+# Enthalpy of formation: -112.927 kcal/mol
+# -analytic 8.7326e+001 2.3555e-002 -5.4770e+003 -3.6678e+001 -8.5489e+001
+# -Range: 0-300
+
+2.0000 HPO4-- + 1.0000 Na+ = NaP2O7--- +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k -1.4563
+ -delta_H 0 # Not possible to calculate enthalpy of reaction NaP2O7-3
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 Na+ = NaSO4-
+ -llnl_gamma 4.0
+ log_k +0.8200
+ -delta_H 0 # Not possible to calculate enthalpy of reaction NaSO4-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HAcetate + 1.0000 Nd+++ = Nd(Acetate)2+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -4.9771
+ -delta_H -22.6354 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)2+
+# Enthalpy of formation: -404.11 kcal/mol
+ -analytic -2.2128e+001 1.0975e-003 -7.1543e+002 5.8799e+000 4.1748e+005
+# -Range: 0-300
+
+3.0000 HAcetate + 1.0000 Nd+++ = Nd(Acetate)3 +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -8.2976
+ -delta_H -38.8694 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)3
+# Enthalpy of formation: -524.09 kcal/mol
+ -analytic -4.5726e+001 -2.6143e-003 5.9389e+002 1.2679e+001 4.3320e+005
+# -Range: 0-300
+
+2.0000 HCO3- + 1.0000 Nd+++ = Nd(CO3)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -8.0576
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(CO3)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Nd+++ = Nd(HPO4)2-
+ -llnl_gamma 4.0
+ log_k +9.1000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(HPO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+# Redundant with NdO2-
+#4.0000 H2O + 1.0000 Nd+++ = Nd(OH)4- +4.0000 H+
+# -llnl_gamma 4.0
+# log_k -37.0803
+# -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)4-
+## Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Nd+++ = Nd(PO4)2--- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -5.1437
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(PO4)2-3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 SO4-- + 1.0000 Nd+++ = Nd(SO4)2-
+ -llnl_gamma 4.0
+ log_k -255.7478
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(SO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 Nd+++ + 2.0000 H2O = Nd2(OH)2++++ +2.0000 H+
+ -llnl_gamma 5.5
+ log_k -13.8902
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(OH)2+4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Nd+++ + 1.0000 HAcetate = NdAcetate++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -2.0891
+ -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction NdAcetate+2
+# Enthalpy of formation: -285.47 kcal/mol
+ -analytic -1.6006e+001 4.1948e-004 -3.6469e+002 4.9280e+000 2.5187e+005
+# -Range: 0-300
+
+1.0000 Nd+++ + 1.0000 HCO3- = NdCO3+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -2.6256
+ -delta_H 91.6212 kJ/mol # Calculated enthalpy of reaction NdCO3+
+# Enthalpy of formation: -309.5 kcal/mol
+ -analytic 2.3399e+002 5.3454e-002 -7.0513e+003 -9.2500e+001 -1.1010e+002
+# -Range: 0-300
+
+1.0000 Nd+++ + 1.0000 Cl- = NdCl++
+ -llnl_gamma 4.5
+ log_k +0.3086
+ -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction NdCl+2
+# Enthalpy of formation: -203 kcal/mol
+ -analytic 9.4587e+001 3.9331e-002 -2.4200e+003 -3.9550e+001 -3.7790e+001
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 Nd+++ = NdCl2+
+ -llnl_gamma 4.0
+ log_k +0.0308
+ -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction NdCl2+
+# Enthalpy of formation: -241.5 kcal/mol
+ -analytic 2.5840e+002 8.4118e-002 -7.2056e+003 -1.0477e+002 -1.1251e+002
+# -Range: 0-300
+
+3.0000 Cl- + 1.0000 Nd+++ = NdCl3
+ -llnl_gamma 3.0
+ log_k -0.3203
+ -delta_H 15.0582 kJ/mol # Calculated enthalpy of reaction NdCl3
+# Enthalpy of formation: -282.7 kcal/mol
+ -analytic 4.9362e+002 1.3485e-001 -1.4309e+004 -1.9645e+002 -2.2343e+002
+# -Range: 0-300
+
+4.0000 Cl- + 1.0000 Nd+++ = NdCl4-
+ -llnl_gamma 4.0
+ log_k -0.7447
+ -delta_H -3.21331 kJ/mol # Calculated enthalpy of reaction NdCl4-
+# Enthalpy of formation: -327 kcal/mol
+ -analytic 6.0548e+002 1.4227e-001 -1.8055e+004 -2.3765e+002 -2.8191e+002
+# -Range: 0-300
+
+1.0000 Nd+++ + 1.0000 F- = NdF++
+ -llnl_gamma 4.5
+ log_k +4.3687
+ -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction NdF+2
+# Enthalpy of formation: -241.2 kcal/mol
+ -analytic 1.1461e+002 4.3014e-002 -3.2461e+003 -4.5326e+001 -5.0687e+001
+# -Range: 0-300
+
+2.0000 F- + 1.0000 Nd+++ = NdF2+
+ -llnl_gamma 4.0
+ log_k +7.5646
+ -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction NdF2+
+# Enthalpy of formation: -323.5 kcal/mol
+ -analytic 2.7901e+002 8.7910e-002 -7.2424e+003 -1.1046e+002 -1.1309e+002
+# -Range: 0-300
+
+3.0000 F- + 1.0000 Nd+++ = NdF3
+ -llnl_gamma 3.0
+ log_k +9.8809
+ -delta_H -8.1588 kJ/mol # Calculated enthalpy of reaction NdF3
+# Enthalpy of formation: -408.9 kcal/mol
+ -analytic 5.2220e+002 1.4154e-001 -1.3697e+004 -2.0551e+002 -2.1388e+002
+# -Range: 0-300
+
+4.0000 F- + 1.0000 Nd+++ = NdF4-
+ -llnl_gamma 4.0
+ log_k +11.8307
+ -delta_H -48.5344 kJ/mol # Calculated enthalpy of reaction NdF4-
+# Enthalpy of formation: -498.7 kcal/mol
+ -analytic 6.1972e+002 1.4620e-001 -1.5869e+004 -2.4175e+002 -2.4780e+002
+# -Range: 0-300
+
+1.0000 Nd+++ + 1.0000 HPO4-- + 1.0000 H+ = NdH2PO4++
+ -llnl_gamma 4.5
+ log_k +9.5152
+ -delta_H -15.736 kJ/mol # Calculated enthalpy of reaction NdH2PO4+2
+# Enthalpy of formation: -479.076 kcal/mol
+ -analytic 1.2450e+002 6.4953e-002 -4.0524e+002 -5.3728e+001 -6.3603e+000
+# -Range: 0-300
+
+1.0000 Nd+++ + 1.0000 HCO3- = NdHCO3++
+ -llnl_gamma 4.5
+ log_k +1.8457
+ -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction NdHCO3+2
+# Enthalpy of formation: -329.2 kcal/mol
+ -analytic 5.5530e+001 3.3254e-002 -7.3859e+002 -2.4690e+001 -1.1542e+001
+# -Range: 0-300
+
+1.0000 Nd+++ + 1.0000 HPO4-- = NdHPO4+
+ -llnl_gamma 4.0
+ log_k +5.4000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction NdHPO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Nd+++ + 1.0000 NO3- = NdNO3++
+ -llnl_gamma 4.5
+ log_k +0.7902
+ -delta_H -27.8529 kJ/mol # Calculated enthalpy of reaction NdNO3+2
+# Enthalpy of formation: -222.586 kcal/mol
+ -analytic 3.3850e+001 2.7112e-002 1.4404e+003 -1.8570e+001 2.2466e+001
+# -Range: 0-300
+
+1.0000 Nd+++ + 1.0000 H2O = NdO+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -17.0701
+ -delta_H 116.386 kJ/mol # Calculated enthalpy of reaction NdO+
+# Enthalpy of formation: -207 kcal/mol
+ -analytic 1.8961e+002 3.0563e-002 -1.4153e+004 -6.8024e+001 -2.2089e+002
+# -Range: 0-300
+2.0000 H2O + 1.0000 Nd+++ = NdO2- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -37.0721
+ -delta_H 298.88 kJ/mol # Calculated enthalpy of reaction NdO2-
+# Enthalpy of formation: -231.7 kcal/mol
+ -analytic 1.9606e+002 1.4784e-002 -2.1838e+004 -6.6399e+001 -3.4082e+002
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Nd+++ = NdO2H +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -26.3702
+ -delta_H 230.681 kJ/mol # Calculated enthalpy of reaction NdO2H
+# Enthalpy of formation: -248 kcal/mol
+ -analytic 3.4617e+002 4.5955e-002 -2.3960e+004 -1.2361e+002 -3.7398e+002
+# -Range: 0-300
+
+1.0000 Nd+++ + 1.0000 H2O = NdOH++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -8.1274
+ -delta_H 80.8223 kJ/mol # Calculated enthalpy of reaction NdOH+2
+# Enthalpy of formation: -215.5 kcal/mol
+ -analytic 6.6963e+001 1.2182e-002 -6.2797e+003 -2.3300e+001 -9.8008e+001
+# -Range: 0-300
+
+1.0000 Nd+++ + 1.0000 HPO4-- = NdPO4 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -0.5218
+ -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 Nd+++ = NdSO4+
+ -llnl_gamma 4.0
+ log_k +3.6430
+ -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction NdSO4+
+# Enthalpy of formation: -379.1 kcal/mol
+ -analytic 3.0267e+002 8.5362e-002 -8.9211e+003 -1.1902e+002 -1.3929e+002
+# -Range: 0-300
+
+2.0000 HAcetate + 1.0000 Ni++ = Ni(Acetate)2 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -7.1908
+ -delta_H -25.8571 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)2
+# Enthalpy of formation: -251.28 kcal/mol
+ -analytic -2.9660e+001 1.0643e-003 -1.0060e+003 7.9358e+000 5.2562e+005
+# -Range: 0-300
+
+3.0000 HAcetate + 1.0000 Ni++ = Ni(Acetate)3- +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -11.3543
+ -delta_H -53.6807 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)3-
+# Enthalpy of formation: -374.03 kcal/mol
+ -analytic 5.0850e+001 -8.2435e-003 -1.3049e+004 -1.5410e+001 1.9704e+006
+# -Range: 0-300
+
+2.0000 NH3 + 1.0000 Ni++ = Ni(NH3)2++
+ -llnl_gamma 4.5
+ log_k +5.0598
+ -delta_H -29.7505 kJ/mol # Calculated enthalpy of reaction Ni(NH3)2+2
+# Enthalpy of formation: -246.398 kJ/mol
+ -analytic 1.0002e+002 5.2896e-003 -2.5967e+003 -3.5485e+001 -4.0548e+001
+# -Range: 0-300
+
+6.0000 NH3 + 1.0000 Ni++ = Ni(NH3)6++
+ -llnl_gamma 4.5
+ log_k +8.7344
+ -delta_H -88.0436 kJ/mol # Calculated enthalpy of reaction Ni(NH3)6+2
+# Enthalpy of formation: -630.039 kJ/mol
+ -analytic 1.9406e+002 -1.3467e-002 -5.2321e+003 -6.6168e+001 -8.1699e+001
+# -Range: 0-300
+
+2.0000 NO3- + 1.0000 Ni++ = Ni(NO3)2
+ -llnl_gamma 3.0
+ log_k +0.1899
+ -delta_H -1.54153 kJ/mol # Calculated enthalpy of reaction Ni(NO3)2
+# Enthalpy of formation: -469.137 kJ/mol
+ -analytic -4.2544e+001 -1.0101e-002 1.3496e+003 1.6663e+001 2.2933e+001
+# -Range: 0-200
+
+2.0000 H2O + 1.0000 Ni++ = Ni(OH)2 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -19.9902
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)2
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 H2O + 1.0000 Ni++ = Ni(OH)3- +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -30.9852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)3-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 Ni++ + 1.0000 H2O = Ni2OH+++ +1.0000 H+
+ -llnl_gamma 5.0
+ log_k -10.7
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2OH+3
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 Ni++ + 4.0000 H2O = Ni4(OH)4++++ +4.0000 H+
+ -llnl_gamma 5.5
+ log_k -27.6803
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ni4(OH)4+4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Ni++ + 1.0000 Br- = NiBr+
+ -llnl_gamma 4.0
+ log_k -0.37
+ -delta_H 0 # Not possible to calculate enthalpy of reaction NiBr+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Ni++ + 1.0000 HAcetate = NiAcetate+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -3.3278
+ -delta_H -10.2508 kJ/mol # Calculated enthalpy of reaction NiAcetate+
+# Enthalpy of formation: -131.45 kcal/mol
+ -analytic -3.3110e+000 1.6895e-003 -1.0556e+003 2.7168e-002 2.6350e+005
+# -Range: 0-300
+
+1.0000 Ni++ + 1.0000 Cl- = NiCl+
+ -llnl_gamma 4.0
+ log_k -0.9962
+ -delta_H 5.99567 kJ/mol # Calculated enthalpy of reaction NiCl+
+# Enthalpy of formation: -51.4 kcal/mol
+ -analytic 9.5370e+001 3.8521e-002 -2.1746e+003 -4.0629e+001 -3.3961e+001
+# -Range: 0-300
+
+2.0000 HPO4-- + 1.0000 Ni++ + 1.0000 H+ = NiHP2O7- +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k +9.2680
+ -delta_H 0 # Not possible to calculate enthalpy of reaction NiHP2O7-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Ni++ + 1.0000 NO3- = NiNO3+
+ -llnl_gamma 4.0
+ log_k +0.4000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction NiNO3+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Ni++ = NiP2O7-- +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k +3.1012
+ -delta_H 9.68819 kJ/mol # Calculated enthalpy of reaction NiP2O7-2
+# Enthalpy of formation: -2342.61 kJ/mol
+ -analytic 4.6809e+002 1.0985e-001 -1.4310e+004 -1.8173e+002 -2.2344e+002
+# -Range: 0-300
+
+1.0000 SO4-- + 1.0000 Ni++ = NiSO4
+ -llnl_gamma 3.0
+ log_k +2.1257
+ -delta_H 2.36814 kJ/mol # Calculated enthalpy of reaction NiSO4
+# Enthalpy of formation: -229.734 kcal/mol
+ -analytic 6.1187e+001 2.4211e-002 -1.2180e+003 -2.5130e+001 -2.0705e+001
+# -Range: 0-200
+
+1.0000 SeO4-- + 1.0000 Ni++ = NiSeO4
+ -llnl_gamma 3.0
+ log_k +2.6700
+ -delta_H 0 # Not possible to calculate enthalpy of reaction NiSeO4
+# Enthalpy of formation: -0 kcal/mol
+
+5.0000 HCO3- + 1.0000 Np++++ = Np(CO3)5-6 +5.0000 H+
+ -llnl_gamma 4.0
+ log_k -13.344
+ -delta_H 92.7067 kJ/mol # Calculated enthalpy of reaction Np(CO3)5-6
+# Enthalpy of formation: -935.22 kcal/mol
+ -analytic 6.3005e+002 2.3388e-001 -1.8328e+004 -2.6334e+002 -2.8618e+002
+# -Range: 0-300
+
+2.0000 HPO4-- + 2.0000 H+ + 1.0000 Np+++ = Np(H2PO4)2+
+ -llnl_gamma 4.0
+ log_k +3.7000
+ -delta_H -1.55258 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)2+
+# Enthalpy of formation: -743.981 kcal/mol
+ -analytic 7.8161e+002 2.8446e-001 -1.2330e+004 -3.3194e+002 -2.1056e+002
+# -Range: 25-150
+
+3.0000 HPO4-- + 3.0000 H+ + 1.0000 Np+++ = Np(H2PO4)3
+ -llnl_gamma 3.0
+ log_k +5.6000
+ -delta_H -21.8575 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)3
+# Enthalpy of formation: -1057.65 kcal/mol
+ -analytic 1.5150e+003 4.4939e-001 -3.2766e+004 -6.1975e+002 -5.5934e+002
+# -Range: 25-150
+
+2.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)2
+ -llnl_gamma 3.0
+ log_k +23.7000
+ -delta_H -35.24 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2
+# Enthalpy of formation: -758.94 kcal/mol
+ -analytic 4.7722e+002 2.1099e-001 -4.7296e+003 -2.0229e+002 -8.0831e+001
+# -Range: 25-150
+
+3.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)3--
+ -llnl_gamma 4.0
+ log_k +33.4000
+ -delta_H -44.9093 kJ/mol # Calculated enthalpy of reaction Np(HPO4)3-2
+# Enthalpy of formation: -1070.07 kcal/mol
+ -analytic -1.5951e+003 -3.6579e-001 5.1343e+004 6.3262e+002 8.7619e+002
+# -Range: 25-150
+
+4.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)4----
+ -llnl_gamma 4.0
+ log_k +43.2000
+ -delta_H -67.0803 kJ/mol # Calculated enthalpy of reaction Np(HPO4)4-4
+# Enthalpy of formation: -1384.18 kcal/mol
+ -analytic 5.8359e+003 1.5194e+000 -1.6349e+005 -2.3025e+003 -2.7903e+003
+# -Range: 25-150
+
+5.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)5-6
+ -llnl_gamma 4.0
+ log_k +52.0000
+ -delta_H -83.5401 kJ/mol # Calculated enthalpy of reaction Np(HPO4)5-6
+# Enthalpy of formation: -1696.93 kcal/mol
+ -analytic -1.8082e+003 -2.0018e-001 7.5155e+004 6.7400e+002 1.2824e+003
+# -Range: 25-150
+
+2.0000 H2O + 1.0000 Np++++ = Np(OH)2++ +2.0000 H+
+ -llnl_gamma 4.5
+ log_k -2.8
+ -delta_H 77.0669 kJ/mol # Calculated enthalpy of reaction Np(OH)2+2
+# Enthalpy of formation: -251.102 kcal/mol
+ -analytic 2.9299e+003 6.5812e-001 -9.5085e+004 -1.1356e+003 -1.6227e+003
+# -Range: 25-150
+
+3.0000 H2O + 1.0000 Np++++ = Np(OH)3+ +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -5.8
+ -delta_H 99.5392 kJ/mol # Calculated enthalpy of reaction Np(OH)3+
+# Enthalpy of formation: -314.048 kcal/mol
+ -analytic -4.7723e+003 -1.1810e+000 1.3545e+005 1.8850e+003 2.3117e+003
+# -Range: 25-150
+
+4.0000 H2O + 1.0000 Np++++ = Np(OH)4 +4.0000 H+
+ -llnl_gamma 3.0
+ log_k -9.6
+ -delta_H 109.585 kJ/mol # Calculated enthalpy of reaction Np(OH)4
+# Enthalpy of formation: -379.964 kcal/mol
+ -analytic -5.5904e+003 -1.3639e+000 1.6112e+005 2.2013e+003 2.7498e+003
+# -Range: 25-150
+
+2.0000 SO4-- + 1.0000 Np++++ = Np(SO4)2
+ -llnl_gamma 3.0
+ log_k +9.9000
+ -delta_H 40.005 kJ/mol # Calculated enthalpy of reaction Np(SO4)2
+# Enthalpy of formation: -558.126 kcal/mol
+ -analytic -9.0765e+002 -1.8494e-001 2.7951e+004 3.5521e+002 4.7702e+002
+# -Range: 25-150
+
+1.0000 Np++++ + 1.0000 Cl- = NpCl+++
+ -llnl_gamma 5.0
+ log_k +0.2000
+ -delta_H 20.3737 kJ/mol # Calculated enthalpy of reaction NpCl+3
+# Enthalpy of formation: -167.951 kcal/mol
+ -analytic 8.3169e+002 2.6267e-001 -2.1618e+004 -3.3838e+002 -3.6898e+002
+# -Range: 25-150
+
+2.0000 Cl- + 1.0000 Np++++ = NpCl2++
+ -llnl_gamma 4.5
+ log_k -0.1
+ -delta_H 94.5853 kJ/mol # Calculated enthalpy of reaction NpCl2+2
+# Enthalpy of formation: -190.147 kcal/mol
+ -analytic -1.5751e+003 -3.8759e-001 4.2054e+004 6.2619e+002 7.1777e+002
+# -Range: 25-150
+
+1.0000 Np++++ + 1.0000 F- = NpF+++
+ -llnl_gamma 5.0
+ log_k +8.7000
+ -delta_H -3.43746 kJ/mol # Calculated enthalpy of reaction NpF+3
+# Enthalpy of formation: -213.859 kcal/mol
+ -analytic 2.7613e+000 1.3498e-003 -1.6411e+003 2.9074e+000 3.4192e+005
+# -Range: 25-150
+
+2.0000 F- + 1.0000 Np++++ = NpF2++
+ -llnl_gamma 4.5
+ log_k +15.4000
+ -delta_H 6.03094 kJ/mol # Calculated enthalpy of reaction NpF2+2
+# Enthalpy of formation: -291.746 kcal/mol
+ -analytic -2.6793e+002 -4.2056e-002 9.7952e+003 1.0629e+002 1.6715e+002
+# -Range: 25-150
+
+1.0000 Np+++ + 1.0000 HPO4-- + 1.0000 H+ = NpH2PO4++
+ -llnl_gamma 4.5
+ log_k +2.4000
+ -delta_H 6.0874 kJ/mol # Calculated enthalpy of reaction NpH2PO4+2
+# Enthalpy of formation: -433.34 kcal/mol
+ -analytic 6.0731e+003 1.4733e+000 -1.7919e+005 -2.3880e+003 -3.0582e+003
+# -Range: 25-150
+
+1.0000 Np++++ + 1.0000 HPO4-- = NpHPO4++
+ -llnl_gamma 4.5
+ log_k +12.9000
+ -delta_H 7.54554 kJ/mol # Calculated enthalpy of reaction NpHPO4+2
+# Enthalpy of formation: -439.899 kcal/mol
+ -analytic -7.2792e+003 -1.7476e+000 2.1770e+005 2.8624e+003 3.7154e+003
+# -Range: 25-150
+
+2.0000 HCO3- + 1.0000 NpO2++ = NpO2(CO3)2-- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -6.6576
+ -delta_H 57.2588 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-2
+# Enthalpy of formation: -521.77 kcal/mol
+ -analytic 2.6597e+002 7.5850e-002 -9.9987e+003 -1.0576e+002 -1.5610e+002
+# -Range: 0-300
+
+2.0000 HCO3- + 1.0000 NpO2+ = NpO2(CO3)2--- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -13.6576
+ -delta_H 58.1553 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-3
+# Enthalpy of formation: -549.642 kcal/mol
+ -analytic 2.6012e+002 7.3174e-002 -1.0250e+004 -1.0556e+002 -1.6002e+002
+# -Range: 0-300
+
+3.0000 HCO3- + 1.0000 NpO2+ = NpO2(CO3)3-5 +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -22.4864
+ -delta_H 70.176 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-5
+# Enthalpy of formation: -711.667 kcal/mol
+ -analytic 3.7433e+002 1.2938e-001 -1.2791e+004 -1.5861e+002 -1.9970e+002
+# -Range: 0-300
+
+3.0000 HCO3- + 1.0000 NpO2++ = NpO2(CO3)3---- +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -10.5864
+ -delta_H 3.14711 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-4
+# Enthalpy of formation: -699.601 kcal/mol
+ -analytic 3.7956e+002 1.1163e-001 -1.0607e+004 -1.5674e+002 -1.6562e+002
+# -Range: 0-300
+
+1.0000 NpO2+ + 1.0000 HCO3- = NpO2CO3- +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -5.7288
+ -delta_H 69.1634 kJ/mol # Calculated enthalpy of reaction NpO2CO3-
+# Enthalpy of formation: -382.113 kcal/mol
+ -analytic 1.4634e+002 2.6576e-002 -8.2036e+003 -5.3534e+001 -1.2805e+002
+# -Range: 0-300
+
+1.0000 NpO2+ + 1.0000 Cl- = NpO2Cl
+ -llnl_gamma 3.0
+ log_k -0.4
+ -delta_H 15.4492 kJ/mol # Calculated enthalpy of reaction NpO2Cl
+# Enthalpy of formation: -269.986 kcal/mol
+ -analytic 4.5109e+002 9.0437e-002 -1.5453e+004 -1.7241e+002 -2.6371e+002
+# -Range: 25-150
+
+1.0000 NpO2++ + 1.0000 Cl- = NpO2Cl+
+ -llnl_gamma 4.0
+ log_k -0.2
+ -delta_H 11.6239 kJ/mol # Calculated enthalpy of reaction NpO2Cl+
+# Enthalpy of formation: -242.814 kcal/mol
+ -analytic -1.2276e+003 -2.5435e-001 3.8507e+004 4.7447e+002 6.5715e+002
+# -Range: 25-150
+
+1.0000 NpO2+ + 1.0000 F- = NpO2F
+ -llnl_gamma 3.0
+ log_k +1.0000
+ -delta_H 34.2521 kJ/mol # Calculated enthalpy of reaction NpO2F
+# Enthalpy of formation: -305.709 kcal/mol
+ -analytic -1.9364e+002 -4.4083e-002 4.5602e+003 7.7791e+001 7.7840e+001
+# -Range: 25-150
+
+1.0000 NpO2++ + 1.0000 F- = NpO2F+
+ -llnl_gamma 4.0
+ log_k +4.6000
+ -delta_H 0.883568 kJ/mol # Calculated enthalpy of reaction NpO2F+
+# Enthalpy of formation: -285.598 kcal/mol
+ -analytic 9.6320e+002 2.4799e-001 -2.7614e+004 -3.7985e+002 -4.7128e+002
+# -Range: 25-150
+
+2.0000 F- + 1.0000 NpO2++ = NpO2F2
+ -llnl_gamma 3.0
+ log_k +7.8000
+ -delta_H 2.60319 kJ/mol # Calculated enthalpy of reaction NpO2F2
+# Enthalpy of formation: -365.337 kcal/mol
+ -analytic 1.9648e+002 6.4083e-002 -4.5601e+003 -7.7790e+001 -7.7840e+001
+# -Range: 25-150
+
+1.0000 NpO2+ + 1.0000 HPO4-- + 1.0000 H+ = NpO2H2PO4
+ -llnl_gamma 3.0
+ log_k +0.6000
+ -delta_H 18.717 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4
+# Enthalpy of formation: -538.087 kcal/mol
+ -analytic 1.0890e+003 2.7738e-001 -3.0654e+004 -4.3171e+002 -5.2317e+002
+# -Range: 25-150
+
+1.0000 NpO2++ + 1.0000 HPO4-- + 1.0000 H+ = NpO2H2PO4+
+ -llnl_gamma 4.0
+ log_k +2.3000
+ -delta_H 9.31014 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4+
+# Enthalpy of formation: -512.249 kcal/mol
+ -analytic -5.6996e+003 -1.4008e+000 1.6898e+005 2.2441e+003 2.8838e+003
+# -Range: 25-150
+
+1.0000 NpO2++ + 1.0000 HPO4-- = NpO2HPO4
+ -llnl_gamma 3.0
+ log_k +8.2000
+ -delta_H -6.47609 kJ/mol # Calculated enthalpy of reaction NpO2HPO4
+# Enthalpy of formation: -516.022 kcal/mol
+ -analytic 4.8515e+003 1.2189e+000 -1.4069e+005 -1.9135e+003 -2.4011e+003
+# -Range: 25-150
+
+1.0000 NpO2+ + 1.0000 HPO4-- = NpO2HPO4-
+ -llnl_gamma 4.0
+ log_k +3.5000
+ -delta_H 49.8668 kJ/mol # Calculated enthalpy of reaction NpO2HPO4-
+# Enthalpy of formation: -530.642 kcal/mol
+ -analytic -4.1705e+003 -9.9302e-001 1.2287e+005 1.6399e+003 2.0969e+003
+# -Range: 25-150
+
+1.0000 NpO2+ + 1.0000 H2O = NpO2OH +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -8.9
+ -delta_H 43.6285 kJ/mol # Calculated enthalpy of reaction NpO2OH
+# Enthalpy of formation: -291.635 kcal/mol
+ -analytic -4.5710e+002 -1.2286e-001 1.0640e+004 1.8151e+002 1.8163e+002
+# -Range: 25-150
+
+1.0000 NpO2++ + 1.0000 H2O = NpO2OH+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -5.2
+ -delta_H 43.3805 kJ/mol # Calculated enthalpy of reaction NpO2OH+
+# Enthalpy of formation: -263.608 kcal/mol
+ -analytic 1.7485e+002 4.0017e-002 -7.5154e+003 -6.7399e+001 -1.2823e+002
+# -Range: 25-150
+
+1.0000 SO4-- + 1.0000 NpO2++ = NpO2SO4
+ -llnl_gamma 3.0
+ log_k +3.3000
+ -delta_H 19.8789 kJ/mol # Calculated enthalpy of reaction NpO2SO4
+# Enthalpy of formation: -418.308 kcal/mol
+ -analytic -1.5624e+002 7.3296e-003 6.7555e+003 5.4435e+001 1.1527e+002
+# -Range: 25-150
+
+1.0000 SO4-- + 1.0000 NpO2+ = NpO2SO4-
+ -llnl_gamma 4.0
+ log_k +0.4000
+ -delta_H 19.1395 kJ/mol # Calculated enthalpy of reaction NpO2SO4-
+# Enthalpy of formation: -446.571 kcal/mol
+ -analytic -3.1804e+002 -9.3472e-002 7.6002e+003 1.2965e+002 1.2973e+002
+# -Range: 25-150
+
+1.0000 Np+++ + 1.0000 H2O = NpOH++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -7
+ -delta_H 50.1031 kJ/mol # Calculated enthalpy of reaction NpOH+2
+# Enthalpy of formation: -182.322 kcal/mol
+ -analytic 1.4062e+002 3.2671e-002 -6.7555e+003 -5.4435e+001 -1.1526e+002
+# -Range: 25-150
+
+1.0000 Np++++ + 1.0000 H2O = NpOH+++ +1.0000 H+
+ -llnl_gamma 5.0
+ log_k -1
+ -delta_H 51.0089 kJ/mol # Calculated enthalpy of reaction NpOH+3
+# Enthalpy of formation: -189.013 kcal/mol
+ -analytic -1.8373e+002 -5.2443e-002 2.7025e+003 7.6503e+001 4.6154e+001
+# -Range: 25-150
+
+1.0000 SO4-- + 1.0000 Np++++ = NpSO4++
+ -llnl_gamma 4.5
+ log_k +5.5000
+ -delta_H 20.7377 kJ/mol # Calculated enthalpy of reaction NpSO4+2
+# Enthalpy of formation: -345.331 kcal/mol
+ -analytic 3.9477e+002 1.1981e-001 -1.0978e+004 -1.5687e+002 -1.8736e+002
+# -Range: 25-150
+
+1.0000 H2O = OH- +1.0000 H+
+ -llnl_gamma 3.5
+ log_k -13.9951
+ -delta_H 55.8146 kJ/mol # Calculated enthalpy of reaction OH-
+# Enthalpy of formation: -54.977 kcal/mol
+ -analytic -6.7506e+001 -3.0619e-002 -1.9901e+003 2.8004e+001 -3.1033e+001
+# -Range: 0-300
+
+2.0000 HPO4-- = P2O7---- +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k -3.7463
+ -delta_H 27.2256 kJ/mol # Calculated enthalpy of reaction P2O7-4
+# Enthalpy of formation: -2271.1 kJ/mol
+ -analytic 4.0885e+002 1.3243e-001 -1.1373e+004 -1.6727e+002 -1.7758e+002
+# -Range: 0-300
+
+3.0000 H+ + 1.0000 HPO4-- = PH4+ +2.0000 O2
+ -llnl_gamma 4.0
+ log_k -212.7409
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PH4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 HPO4-- + 1.0000 H+ + 1.0000 F- = PO3F-- +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k +7.1993
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PO3F-2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 HPO4-- = PO4--- +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -12.3218
+ -delta_H 14.7068 kJ/mol # Calculated enthalpy of reaction PO4-3
+# Enthalpy of formation: -305.3 kcal/mol
+ -analytic -7.6170e+001 -3.3574e-002 1.3405e+002 2.9658e+001 2.1140e+000
+# -Range: 0-300
+
+2.0000 BrO3- + 1.0000 Pb++ = Pb(BrO3)2
+ -llnl_gamma 3.0
+ log_k +5.1939
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(BrO3)2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HAcetate + 1.0000 Pb++ = Pb(Acetate)2 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -6.1133
+ -delta_H 10.5437 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)2
+# Enthalpy of formation: -229.46 kcal/mol
+ -analytic -1.7315e+001 -1.0618e-003 -3.6365e+003 6.9263e+000 5.8659e+005
+# -Range: 0-300
+
+3.0000 HAcetate + 1.0000 Pb++ = Pb(Acetate)3- +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -8.972
+ -delta_H -2.84512 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)3-
+# Enthalpy of formation: -348.76 kcal/mol
+ -analytic 1.2417e+001 -3.1481e-003 -9.4152e+003 -1.6846e+000 1.3623e+006
+# -Range: 0-300
+
+2.0000 HCO3- + 1.0000 Pb++ = Pb(CO3)2-- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -11.2576
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 ClO3- + 1.0000 Pb++ = Pb(ClO3)2
+ -llnl_gamma 3.0
+ log_k -0.5133
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H2O + 1.0000 Pb++ = Pb(OH)2 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -17.0902
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 H2O + 1.0000 Pb++ = Pb(OH)3- +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -28.0852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 Thiocyanate- + 1.0000 Pb++ = Pb(Thiocyanate)2
+ -llnl_gamma 3.0
+ log_k +1.2455
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 Pb++ + 1.0000 H2O = Pb2OH+++ +1.0000 H+
+ -llnl_gamma 5.0
+ log_k -6.3951
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 H2O + 3.0000 Pb++ = Pb3(OH)4++ +4.0000 H+
+ -llnl_gamma 4.5
+ log_k -23.8803
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 Pb++ + 4.0000 H2O = Pb4(OH)4++++ +4.0000 H+
+ -llnl_gamma 5.5
+ log_k -20.8803
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4
+# Enthalpy of formation: -0 kcal/mol
+
+8.0000 H2O + 6.0000 Pb++ = Pb6(OH)8++++ +8.0000 H+
+ -llnl_gamma 5.5
+ log_k -43.5606
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Pb++ + 1.0000 Br- = PbBr+
+ -llnl_gamma 4.0
+ log_k +1.1831
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 Br- + 1.0000 Pb++ = PbBr2
+ -llnl_gamma 3.0
+ log_k +1.5062
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr2
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 Br- + 1.0000 Pb++ = PbBr3-
+ -llnl_gamma 4.0
+ log_k +1.2336
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr3-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Pb++ + 1.0000 BrO3- = PbBrO3+
+ -llnl_gamma 4.0
+ log_k +1.9373
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrO3+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Pb++ + 1.0000 HAcetate = PbAcetate+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -2.3603
+ -delta_H -2.33147e-15 kJ/mol # Calculated enthalpy of reaction PbAcetate+
+# Enthalpy of formation: -115.88 kcal/mol
+ -analytic -2.6822e+001 1.0992e-003 7.3688e+002 8.4407e+000 7.0266e+004
+# -Range: 0-300
+
+1.0000 Pb++ + 1.0000 HCO3- = PbCO3 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -3.7488
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Pb++ + 1.0000 Cl- = PbCl+
+ -llnl_gamma 4.0
+ log_k +1.4374
+ -delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+
+# Enthalpy of formation: -38.63 kcal/mol
+ -analytic 1.1948e+002 4.3527e-002 -2.7666e+003 -4.9190e+001 -4.3206e+001
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 Pb++ = PbCl2
+ -llnl_gamma 3.0
+ log_k +2.0026
+ -delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2
+# Enthalpy of formation: -77.7 kcal/mol
+ -analytic 2.2537e+002 7.7574e-002 -5.5112e+003 -9.2131e+001 -8.6064e+001
+# -Range: 0-300
+
+3.0000 Cl- + 1.0000 Pb++ = PbCl3-
+ -llnl_gamma 4.0
+ log_k +1.6881
+ -delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3-
+# Enthalpy of formation: -117.7 kcal/mol
+ -analytic 2.5254e+002 8.9159e-002 -6.0116e+003 -1.0395e+002 -9.3880e+001
+# -Range: 0-300
+
+4.0000 Cl- + 1.0000 Pb++ = PbCl4--
+ -llnl_gamma 4.0
+ log_k +1.4909
+ -delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2
+# Enthalpy of formation: -161.23 kcal/mol
+ -analytic 1.4048e+002 7.6332e-002 -1.1507e+003 -6.3786e+001 -1.7997e+001
+# -Range: 0-300
+
+1.0000 Pb++ + 1.0000 ClO3- = PbClO3+
+ -llnl_gamma 4.0
+ log_k -0.2208
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Pb++ + 1.0000 F- = PbF+
+ -llnl_gamma 4.0
+ log_k +0.8284
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PbF+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 F- + 1.0000 Pb++ = PbF2
+ -llnl_gamma 3.0
+ log_k +1.6132
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PbF2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Pb++ + 1.0000 HPO4-- + 1.0000 H+ = PbH2PO4+
+ -llnl_gamma 4.0
+ log_k +1.5000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Pb++ + 1.0000 HPO4-- = PbHPO4
+ -llnl_gamma 3.0
+ log_k +3.1000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Pb++ + 1.0000 I- = PbI+
+ -llnl_gamma 4.0
+ log_k +1.9597
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PbI+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 I- + 1.0000 Pb++ = PbI2
+ -llnl_gamma 3.0
+ log_k +2.7615
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PbI2
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 I- + 1.0000 Pb++ = PbI3-
+ -llnl_gamma 4.0
+ log_k +3.3355
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PbI3-
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 I- + 1.0000 Pb++ = PbI4--
+ -llnl_gamma 4.0
+ log_k +4.0672
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PbI4-2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Pb++ + 1.0000 NO3- = PbNO3+
+ -llnl_gamma 4.0
+ log_k +1.2271
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Pb++ + 1.0000 H2O = PbOH+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -7.6951
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Pb++ = PbP2O7-- +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k +7.4136
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Thiocyanate- + 1.0000 Pb++ = PbThiocyanate+
+ -llnl_gamma 4.0
+ log_k +0.9827
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PbThiocyanate+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Pd++ + 1.0000 Cl- = PdCl+
+ -llnl_gamma 4.0
+ log_k +6.0993
+ -delta_H -31.995 kJ/mol # Calculated enthalpy of reaction PdCl+
+# Enthalpy of formation: -5.5 kcal/mol
+ -analytic 7.2852e+001 3.6886e-002 7.3102e+002 -3.2402e+001 1.1385e+001
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 Pd++ = PdCl2
+ -llnl_gamma 3.0
+ log_k +10.7327
+ -delta_H -66.1658 kJ/mol # Calculated enthalpy of reaction PdCl2
+# Enthalpy of formation: -53.6 kcal/mol
+ -analytic 1.6849e+002 7.9321e-002 8.2874e+002 -7.4416e+001 1.2882e+001
+# -Range: 0-300
+
+3.0000 Cl- + 1.0000 Pd++ = PdCl3-
+ -llnl_gamma 4.0
+ log_k +13.0937
+ -delta_H -101.592 kJ/mol # Calculated enthalpy of reaction PdCl3-
+# Enthalpy of formation: -102 kcal/mol
+ -analytic 4.5978e+001 6.2999e-002 6.9333e+003 -3.0257e+001 1.0817e+002
+# -Range: 0-300
+
+4.0000 Cl- + 1.0000 Pd++ = PdCl4--
+ -llnl_gamma 4.0
+ log_k +15.1615
+ -delta_H -152.08 kJ/mol # Calculated enthalpy of reaction PdCl4-2
+# Enthalpy of formation: -154 kcal/mol
+ -analytic -3.2209e+001 5.3432e-002 1.2180e+004 -3.7814e+000 1.9006e+002
+# -Range: 0-300
+
+1.0000 Pd++ + 1.0000 H2O = PdO +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -2.19
+ -delta_H 6.43081 kJ/mol # Calculated enthalpy of reaction PdO
+# Enthalpy of formation: -24.7 kcal/mol
+ -analytic 1.3587e+002 2.9292e-002 -4.6645e+003 -5.2997e+001 -7.2825e+001
+# -Range: 0-300
+
+1.0000 Pd++ + 1.0000 H2O = PdOH+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -1.0905
+ -delta_H -3.19239 kJ/mol # Calculated enthalpy of reaction PdOH+
+# Enthalpy of formation: -27 kcal/mol
+ -analytic 1.4291e+001 5.8382e-003 -1.9881e+002 -6.6475e+000 -3.1065e+000
+# -Range: 0-300
+
+2.0000 HCO3- + 1.0000 Pm+++ = Pm(CO3)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -7.9576
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(CO3)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Pm+++ = Pm(HPO4)2-
+ -llnl_gamma 4.0
+ log_k +9.2000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(HPO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H2O + 1.0000 Pm+++ = Pm(OH)2+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -16.7902
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)2+
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 H2O + 1.0000 Pm+++ = Pm(OH)3 +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -26.1852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Pm+++ = Pm(PO4)2--- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -4.6837
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(PO4)2-3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 SO4-- + 1.0000 Pm+++ = Pm(SO4)2-
+ -llnl_gamma 4.0
+ log_k +5.2000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(SO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Pm+++ + 1.0000 HCO3- = PmCO3+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -2.6288
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PmCO3+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Pm+++ + 1.0000 Cl- = PmCl++
+ -llnl_gamma 4.5
+ log_k +0.3400
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PmCl+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Pm+++ + 1.0000 F- = PmF++
+ -llnl_gamma 4.5
+ log_k +3.8000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PmF+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Pm+++ + 1.0000 HPO4-- + 1.0000 H+ = PmH2PO4++
+ -llnl_gamma 4.5
+ log_k +9.6054
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PmH2PO4+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Pm+++ + 1.0000 HCO3- = PmHCO3++
+ -llnl_gamma 4.5
+ log_k +2.1000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PmHCO3+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Pm+++ + 1.0000 HPO4-- = PmHPO4+
+ -llnl_gamma 4.0
+ log_k +5.5000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PmHPO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Pm+++ + 1.0000 NO3- = PmNO3++
+ -llnl_gamma 4.5
+ log_k +1.1000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PmNO3+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Pm+++ + 1.0000 H2O = PmOH++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -7.9951
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PmOH+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Pm+++ + 1.0000 HPO4-- = PmPO4 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -0.3718
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 Pm+++ = PmSO4+
+ -llnl_gamma 4.0
+ log_k +3.5000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PmSO4+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HAcetate + 1.0000 Pr+++ = Pr(Acetate)2+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -4.8525
+ -delta_H -23.8906 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)2+
+# Enthalpy of formation: -406.71 kcal/mol
+ -analytic -1.6464e+001 6.2989e-004 -4.4771e+002 3.6947e+000 3.3816e+005
+# -Range: 0-300
+
+3.0000 HAcetate + 1.0000 Pr+++ = Pr(Acetate)3 +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -8.2023
+ -delta_H -40.3756 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)3
+# Enthalpy of formation: -526.75 kcal/mol
+ -analytic -1.2007e+001 4.9332e-004 0.0000e+000 0.0000e+000 3.2789e+005
+# -Range: 0-300
+
+2.0000 HCO3- + 1.0000 Pr+++ = Pr(CO3)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -8.1076
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(CO3)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Pr+++ = Pr(HPO4)2-
+ -llnl_gamma 4.0
+ log_k +8.9000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(HPO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Pr+++ = Pr(PO4)2--- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -5.5637
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(PO4)2-3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 SO4-- + 1.0000 Pr+++ = Pr(SO4)2-
+ -llnl_gamma 4.0
+ log_k +4.9000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(SO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Pr+++ + 1.0000 HAcetate = PrAcetate++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -2.0451
+ -delta_H -12.4683 kJ/mol # Calculated enthalpy of reaction PrAcetate+2
+# Enthalpy of formation: -287.88 kcal/mol
+ -analytic -8.5624e+000 9.3878e-004 -5.7551e+002 2.2087e+000 2.4126e+005
+# -Range: 0-300
+
+1.0000 Pr+++ + 1.0000 HCO3- = PrCO3+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -2.7722
+ -delta_H 92.458 kJ/mol # Calculated enthalpy of reaction PrCO3+
+# Enthalpy of formation: -311.6 kcal/mol
+ -analytic 2.2079e+002 5.2156e-002 -6.5821e+003 -8.7701e+001 -1.0277e+002
+# -Range: 0-300
+
+1.0000 Pr+++ + 1.0000 Cl- = PrCl++
+ -llnl_gamma 4.5
+ log_k +0.3086
+ -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction PrCl+2
+# Enthalpy of formation: -205.3 kcal/mol
+ -analytic 7.5152e+001 3.7446e-002 -1.6661e+003 -3.2490e+001 -2.6020e+001
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 Pr+++ = PrCl2+
+ -llnl_gamma 4.0
+ log_k +0.0308
+ -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction PrCl2+
+# Enthalpy of formation: -243.8 kcal/mol
+ -analytic 2.2848e+002 8.1250e-002 -6.0401e+003 -9.3909e+001 -9.4318e+001
+# -Range: 0-300
+
+3.0000 Cl- + 1.0000 Pr+++ = PrCl3
+ -llnl_gamma 3.0
+ log_k -0.3203
+ -delta_H 14.2214 kJ/mol # Calculated enthalpy of reaction PrCl3
+# Enthalpy of formation: -285.2 kcal/mol
+ -analytic 4.5016e+002 1.3095e-001 -1.2588e+004 -1.8075e+002 -1.9656e+002
+# -Range: 0-300
+
+4.0000 Cl- + 1.0000 Pr+++ = PrCl4-
+ -llnl_gamma 4.0
+ log_k -0.7447
+ -delta_H -4.05011 kJ/mol # Calculated enthalpy of reaction PrCl4-
+# Enthalpy of formation: -329.5 kcal/mol
+ -analytic 5.4245e+002 1.3647e-001 -1.5564e+004 -2.1485e+002 -2.4302e+002
+# -Range: 0-300
+
+1.0000 Pr+++ + 1.0000 F- = PrF++
+ -llnl_gamma 4.5
+ log_k +4.2221
+ -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction PrF+2
+# Enthalpy of formation: -243.4 kcal/mol
+ -analytic 9.5146e+001 4.1115e-002 -2.5463e+003 -3.8236e+001 -3.9760e+001
+# -Range: 0-300
+
+2.0000 F- + 1.0000 Pr+++ = PrF2+
+ -llnl_gamma 4.0
+ log_k +7.3447
+ -delta_H 14.644 kJ/mol # Calculated enthalpy of reaction PrF2+
+# Enthalpy of formation: -325.6 kcal/mol
+ -analytic 2.4997e+002 8.5251e-002 -6.1908e+003 -9.9912e+001 -9.6675e+001
+# -Range: 0-300
+
+3.0000 F- + 1.0000 Pr+++ = PrF3
+ -llnl_gamma 3.0
+ log_k +9.6610
+ -delta_H -6.4852 kJ/mol # Calculated enthalpy of reaction PrF3
+# Enthalpy of formation: -410.8 kcal/mol
+ -analytic 4.7885e+002 1.3764e-001 -1.2080e+004 -1.8980e+002 -1.8864e+002
+# -Range: 0-300
+
+4.0000 F- + 1.0000 Pr+++ = PrF4-
+ -llnl_gamma 4.0
+ log_k +11.5375
+ -delta_H -47.2792 kJ/mol # Calculated enthalpy of reaction PrF4-
+# Enthalpy of formation: -500.7 kcal/mol
+ -analytic 5.5774e+002 1.4067e-001 -1.3523e+004 -2.1933e+002 -2.1118e+002
+# -Range: 0-300
+
+1.0000 Pr+++ + 1.0000 HPO4-- + 1.0000 H+ = PrH2PO4++
+ -llnl_gamma 4.5
+ log_k +9.5950
+ -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction PrH2PO4+2
+# Enthalpy of formation: -481.5 kcal/mol
+ -analytic 1.0501e+002 6.3059e-002 3.8161e+002 -4.6656e+001 5.9234e+000
+# -Range: 0-300
+
+1.0000 Pr+++ + 1.0000 HCO3- = PrHCO3++
+ -llnl_gamma 4.5
+ log_k +1.9190
+ -delta_H -12.9788 kJ/mol # Calculated enthalpy of reaction PrHCO3+2
+# Enthalpy of formation: -336.8 kcal/mol
+ -analytic 2.2010e+001 2.8541e-002 1.4574e+003 -1.3522e+001 2.2734e+001
+# -Range: 0-300
+
+1.0000 Pr+++ + 1.0000 HPO4-- = PrHPO4+
+ -llnl_gamma 4.0
+ log_k +5.4000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PrHPO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Pr+++ + 1.0000 NO3- = PrNO3++
+ -llnl_gamma 4.5
+ log_k +0.6546
+ -delta_H -27.9115 kJ/mol # Calculated enthalpy of reaction PrNO3+2
+# Enthalpy of formation: -224.9 kcal/mol
+ -analytic 1.4297e+001 2.5214e-002 2.1756e+003 -1.1490e+001 3.3943e+001
+# -Range: 0-300
+
+1.0000 Pr+++ + 1.0000 H2O = PrO+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -17.29
+ -delta_H 117.642 kJ/mol # Calculated enthalpy of reaction PrO+
+# Enthalpy of formation: -209 kcal/mol
+ -analytic 1.7927e+002 2.9467e-002 -1.3815e+004 -6.4259e+001 -2.1562e+002
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Pr+++ = PrO2- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -37.5852
+ -delta_H 301.39 kJ/mol # Calculated enthalpy of reaction PrO2-
+# Enthalpy of formation: -233.4 kcal/mol
+ -analytic -4.4480e+001 -1.6327e-002 -7.9031e+003 1.9348e+001 -8.5440e+005
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Pr+++ = PrO2H +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -26.5901
+ -delta_H 231.517 kJ/mol # Calculated enthalpy of reaction PrO2H
+# Enthalpy of formation: -250.1 kcal/mol
+ -analytic 3.3930e+002 4.4894e-002 -2.3769e+004 -1.2106e+002 -3.7099e+002
+# -Range: 0-300
+
+1.0000 Pr+++ + 1.0000 H2O = PrOH++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -8.274
+ -delta_H 81.2407 kJ/mol # Calculated enthalpy of reaction PrOH+2
+# Enthalpy of formation: -217.7 kcal/mol
+ -analytic 5.6599e+001 1.1073e-002 -5.9197e+003 -1.9525e+001 -9.2388e+001
+# -Range: 0-300
+
+1.0000 Pr+++ + 1.0000 HPO4-- = PrPO4 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -0.7218
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 Pr+++ = PrSO4+
+ -llnl_gamma 4.0
+ log_k -3.687
+ -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction PrSO4+
+# Enthalpy of formation: -381.5 kcal/mol
+ -analytic 2.9156e+002 8.4671e-002 -1.0638e+004 -1.1509e+002 -1.6608e+002
+# -Range: 0-300
+
+2.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)2
+ -llnl_gamma 3.0
+ log_k +23.8483
+ -delta_H 25.9279 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2
+# Enthalpy of formation: -3094.13 kJ/mol
+ -analytic 9.2387e+002 3.2577e-001 -2.0881e+004 -3.7466e+002 -3.5492e+002
+# -Range: 0-200
+
+3.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)3--
+ -llnl_gamma 4.0
+ log_k +33.4599
+ -delta_H -6.49412 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)3-2
+# Enthalpy of formation: -4418.63 kJ/mol
+ -analytic 6.4515e+002 2.3011e-001 -1.2752e+004 -2.5761e+002 -1.9917e+002
+# -Range: 0-300
+
+4.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)4----
+ -llnl_gamma 4.0
+ log_k +43.2467
+ -delta_H -77.4832 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)4-4
+# Enthalpy of formation: -5781.7 kJ/mol
+ -analytic 8.5301e+002 3.0730e-001 -1.3644e+004 -3.4573e+002 -2.1316e+002
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Pu++++ = Pu(OH)2++ +2.0000 H+
+ -llnl_gamma 4.5
+ log_k -2.3235
+ -delta_H 74.3477 kJ/mol # Calculated enthalpy of reaction Pu(OH)2+2
+# Enthalpy of formation: -1033.22 kJ/mol
+ -analytic 7.5979e+001 6.8394e-003 -6.3710e+003 -2.3833e+001 -9.9435e+001
+# -Range: 0-300
+
+3.0000 H2O + 1.0000 Pu++++ = Pu(OH)3+ +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -5.281
+ -delta_H 96.578 kJ/mol # Calculated enthalpy of reaction Pu(OH)3+
+# Enthalpy of formation: -1296.83 kJ/mol
+ -analytic 1.0874e+002 1.4199e-002 -8.4954e+003 -3.6278e+001 -1.3259e+002
+# -Range: 0-300
+
+4.0000 H2O + 1.0000 Pu++++ = Pu(OH)4 +4.0000 H+
+ -llnl_gamma 3.0
+ log_k -9.5174
+ -delta_H 109.113 kJ/mol # Calculated enthalpy of reaction Pu(OH)4
+# Enthalpy of formation: -1570.13 kJ/mol
+ -analytic 2.7913e+002 1.0252e-001 -1.1289e+004 -1.1369e+002 -1.9181e+002
+# -Range: 0-200
+
+2.0000 SO4-- + 1.0000 Pu++++ = Pu(SO4)2
+ -llnl_gamma 3.0
+ log_k +10.2456
+ -delta_H 41.0122 kJ/mol # Calculated enthalpy of reaction Pu(SO4)2
+# Enthalpy of formation: -2314.08 kJ/mol
+ -analytic 5.3705e+002 1.9308e-001 -1.3213e+004 -2.1824e+002 -2.2457e+002
+# -Range: 0-200
+
+2.0000 SO4-- + 1.0000 Pu+++ = Pu(SO4)2-
+ -llnl_gamma 4.0
+ log_k +6.3200
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pu(SO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Pu++++ + 1.0000 F- = PuF+++
+ -llnl_gamma 5.0
+ log_k +8.4600
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PuF+3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 F- + 1.0000 Pu++++ = PuF2++
+ -llnl_gamma 4.5
+ log_k +15.4000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PuF2+2
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 F- + 1.0000 Pu++++ = PuF3+
+ -llnl_gamma 4.0
+ log_k +5.3000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PuF3+
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 F- + 1.0000 Pu++++ = PuF4
+ -llnl_gamma 3.0
+ log_k +4.2000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PuF4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Pu+++ + 1.0000 HPO4-- + 1.0000 H+ = PuH2PO4++
+ -llnl_gamma 4.5
+ log_k +9.6817
+ -delta_H 28.597 kJ/mol # Calculated enthalpy of reaction PuH2PO4+2
+# Enthalpy of formation: -1855.04 kJ/mol
+ -analytic 2.1595e+002 6.4502e-002 -6.4723e+003 -8.2341e+001 -1.0106e+002
+# -Range: 0-300
+
+1.0000 Pu++++ + 1.0000 HPO4-- = PuHPO4++
+ -llnl_gamma 4.5
+ log_k +13.0103
+ -delta_H 40.306 kJ/mol # Calculated enthalpy of reaction PuHPO4+2
+# Enthalpy of formation: -1787.67 kJ/mol
+ -analytic 2.2662e+002 7.1073e-002 -6.9134e+003 -8.5504e+001 -1.0794e+002
+# -Range: 0-300
+
+2.0000 HCO3- + 1.0000 PuO2++ = PuO2(CO3)2-- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -5.7428
+ -delta_H 52.3345 kJ/mol # Calculated enthalpy of reaction PuO2(CO3)2-2
+# Enthalpy of formation: -2149.11 kJ/mol
+ -analytic 2.6589e+002 7.6132e-002 -9.7187e+003 -1.0577e+002 -1.5173e+002
+# -Range: 0-300
+
+1.0000 PuO2++ + 1.0000 Cl- = PuO2Cl+
+ -llnl_gamma 4.0
+ log_k -0.2084
+ -delta_H 11.6127 kJ/mol # Calculated enthalpy of reaction PuO2Cl+
+# Enthalpy of formation: -977.045 kJ/mol
+ -analytic 9.8385e+001 3.8617e-002 -2.5210e+003 -4.1075e+001 -3.9367e+001
+# -Range: 0-300
+
+1.0000 PuO2++ + 1.0000 F- = PuO2F+
+ -llnl_gamma 4.0
+ log_k +5.6674
+ -delta_H -5.2094 kJ/mol # Calculated enthalpy of reaction PuO2F+
+# Enthalpy of formation: -1162.13 kJ/mol
+ -analytic 1.1412e+002 4.1224e-002 -2.0503e+003 -4.6009e+001 -3.2027e+001
+# -Range: 0-300
+
+2.0000 F- + 1.0000 PuO2++ = PuO2F2
+ -llnl_gamma 3.0
+ log_k +10.9669
+ -delta_H -15.4738 kJ/mol # Calculated enthalpy of reaction PuO2F2
+# Enthalpy of formation: -1507.75 kJ/mol
+ -analytic 2.5502e+002 9.1597e-002 -4.4557e+003 -1.0362e+002 -7.5752e+001
+# -Range: 0-200
+
+3.0000 F- + 1.0000 PuO2++ = PuO2F3-
+ -llnl_gamma 4.0
+ log_k +15.9160
+ -delta_H -29.4032 kJ/mol # Calculated enthalpy of reaction PuO2F3-
+# Enthalpy of formation: -1857.02 kJ/mol
+ -analytic 3.6102e+002 8.6364e-002 -8.7129e+003 -1.3805e+002 -1.3606e+002
+# -Range: 0-300
+
+4.0000 F- + 1.0000 PuO2++ = PuO2F4--
+ -llnl_gamma 4.0
+ log_k +18.7628
+ -delta_H -39.9786 kJ/mol # Calculated enthalpy of reaction PuO2F4-2
+# Enthalpy of formation: -2202.95 kJ/mol
+ -analytic 4.6913e+002 1.3649e-001 -9.8336e+003 -1.8510e+002 -1.5358e+002
+# -Range: 0-300
+
+1.0000 PuO2++ + 1.0000 HPO4-- + 1.0000 H+ = PuO2H2PO4+
+ -llnl_gamma 4.0
+ log_k +11.2059
+ -delta_H -6.63904 kJ/mol # Calculated enthalpy of reaction PuO2H2PO4+
+# Enthalpy of formation: -2120.3 kJ/mol
+ -analytic 2.1053e+002 6.8671e-002 -4.3390e+003 -8.2930e+001 -6.7768e+001
+# -Range: 0-300
+
+1.0000 PuO2+ + 1.0000 H2O = PuO2OH +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -9.6674
+ -delta_H 69.1763 kJ/mol # Calculated enthalpy of reaction PuO2OH
+# Enthalpy of formation: -1130.85 kJ/mol
+ -analytic 7.1080e+001 2.6141e-002 -5.0337e+003 -2.8956e+001 -8.5504e+001
+# -Range: 0-200
+
+1.0000 PuO2++ + 1.0000 H2O = PuO2OH+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -5.6379
+ -delta_H 45.2823 kJ/mol # Calculated enthalpy of reaction PuO2OH+
+# Enthalpy of formation: -1062.13 kJ/mol
+ -analytic -3.9012e+000 1.1645e-003 -1.1299e+003 1.3419e+000 -1.4364e+005
+# -Range: 0-300
+
+1.0000 SO4-- + 1.0000 PuO2++ = PuO2SO4
+ -llnl_gamma 3.0
+ log_k +3.2658
+ -delta_H 20.0746 kJ/mol # Calculated enthalpy of reaction PuO2SO4
+# Enthalpy of formation: -1711.11 kJ/mol
+ -analytic 2.0363e+002 7.3903e-002 -5.1940e+003 -8.2833e+001 -8.8273e+001
+# -Range: 0-200
+
+1.0000 Pu+++ + 1.0000 H2O = PuOH++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -7.968
+ -delta_H 53.5143 kJ/mol # Calculated enthalpy of reaction PuOH+2
+# Enthalpy of formation: -823.876 kJ/mol
+ -analytic 3.0065e+000 3.0278e-003 -1.9675e+003 -1.6100e+000 -1.1524e+005
+# -Range: 0-300
+
+1.0000 Pu++++ + 1.0000 H2O = PuOH+++ +1.0000 H+
+ -llnl_gamma 5.0
+ log_k -0.5048
+ -delta_H 48.1823 kJ/mol # Calculated enthalpy of reaction PuOH+3
+# Enthalpy of formation: -773.549 kJ/mol
+ -analytic 4.1056e+001 1.1119e-003 -3.9252e+003 -1.1609e+001 -6.1260e+001
+# -Range: 0-300
+
+1.0000 SO4-- + 1.0000 Pu+++ = PuSO4+
+ -llnl_gamma 4.0
+ log_k +3.4935
+ -delta_H 14.6006 kJ/mol # Calculated enthalpy of reaction PuSO4+
+# Enthalpy of formation: -1486.55 kJ/mol
+ -analytic 1.9194e+002 7.7154e-002 -4.2751e+003 -7.9646e+001 -6.6765e+001
+# -Range: 0-300
+
+1.0000 SO4-- + 1.0000 Pu++++ = PuSO4++
+ -llnl_gamma 4.5
+ log_k +5.7710
+ -delta_H 12.3336 kJ/mol # Calculated enthalpy of reaction PuSO4+2
+# Enthalpy of formation: -1433.16 kJ/mol
+ -analytic 1.9418e+002 7.5477e-002 -4.2767e+003 -7.9425e+001 -6.6792e+001
+# -Range: 0-300
+
+2.0000 HAcetate + 1.0000 Ra++ = Ra(Acetate)2 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -7.9018
+ -delta_H 21.0874 kJ/mol # Calculated enthalpy of reaction Ra(Acetate)2
+# Enthalpy of formation: -353.26 kcal/mol
+ -analytic 2.2767e+001 3.1254e-003 -6.4558e+003 -7.2253e+000 7.0689e+005
+# -Range: 0-300
+
+1.0000 Ra++ + 1.0000 HAcetate = RaAcetate+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -3.709
+ -delta_H 11.7989 kJ/mol # Calculated enthalpy of reaction RaAcetate+
+# Enthalpy of formation: -239.38 kcal/mol
+ -analytic -1.8268e+001 2.9956e-003 1.9313e+001 5.2767e+000 4.9771e+004
+# -Range: 0-300
+
+2.0000 HAcetate + 1.0000 Rb+ = Rb(Acetate)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -9.7636
+ -delta_H -1.12968 kJ/mol # Calculated enthalpy of reaction Rb(Acetate)2-
+# Enthalpy of formation: -292.49 kcal/mol
+ -analytic -1.9198e+002 -4.2101e-002 5.5792e+003 7.1152e+001 8.7114e+001
+# -Range: 0-300
+
+1.0000 Rb+ + 1.0000 Br- = RbBr
+ -llnl_gamma 3.0
+ log_k -1.2168
+ -delta_H 13.9327 kJ/mol # Calculated enthalpy of reaction RbBr
+# Enthalpy of formation: -85.73 kcal/mol
+ -analytic 1.2054e+002 3.3825e-002 -3.9500e+003 -4.7920e+001 -6.1671e+001
+# -Range: 0-300
+
+1.0000 Rb+ + 1.0000 HAcetate = RbAcetate +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -4.7279
+ -delta_H 4.89528 kJ/mol # Calculated enthalpy of reaction RbAcetate
+# Enthalpy of formation: -174.95 kcal/mol
+ -analytic 1.5661e+001 -2.4230e-003 -2.5280e+003 -5.4433e+000 2.0344e+005
+# -Range: 0-300
+
+1.0000 Rb+ + 1.0000 Cl- = RbCl
+ -llnl_gamma 3.0
+ log_k -0.9595
+ -delta_H 13.1922 kJ/mol # Calculated enthalpy of reaction RbCl
+# Enthalpy of formation: -96.8 kcal/mol
+ -analytic 1.2689e+002 3.5557e-002 -4.0822e+003 -5.0412e+001 -6.3736e+001
+# -Range: 0-300
+
+1.0000 Rb+ + 1.0000 F- = RbF
+ -llnl_gamma 3.0
+ log_k +0.9602
+ -delta_H 1.92464 kJ/mol # Calculated enthalpy of reaction RbF
+# Enthalpy of formation: -139.71 kcal/mol
+ -analytic 1.3893e+002 3.8188e-002 -3.8677e+003 -5.5109e+001 -6.0393e+001
+# -Range: 0-300
+
+1.0000 Rb+ + 1.0000 I- = RbI
+ -llnl_gamma 3.0
+ log_k -0.8136
+ -delta_H 7.1128 kJ/mol # Calculated enthalpy of reaction RbI
+# Enthalpy of formation: -71.92 kcal/mol
+ -analytic 1.1486e+002 3.3121e-002 -3.4217e+003 -4.6096e+001 -5.3426e+001
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 Ru+++ = Ru(Cl)2+
+ -llnl_gamma 4.0
+ log_k +3.7527
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)2+
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 Cl- + 1.0000 Ru+++ = Ru(Cl)3
+ -llnl_gamma 3.0
+ log_k +4.2976
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H2O + 1.0000 Ru+++ = Ru(OH)2+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -3.5148
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Ru(OH)2++ + 1.0000 Cl- = Ru(OH)2Cl+
+ -llnl_gamma 4.0
+ log_k +1.3858
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl2
+ -llnl_gamma 3.0
+ log_k +1.8081
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl2
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl3-
+ -llnl_gamma 4.0
+ log_k +1.6172
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl3-
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl4--
+ -llnl_gamma 4.0
+ log_k +2.7052
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl4-2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 Ru(OH)2++ = Ru(OH)2SO4
+ -llnl_gamma 3.0
+ log_k +1.7941
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2SO4
+# Enthalpy of formation: -0 kcal/mol
+
+#3.0000 H2O + 1.0000 Ru++ + 0.5000 O2 = Ru(OH)4 +2.0000 H+
+# Ru(OH)2++ +1.0000 H2O +0.5000 O2 = 4.0000 H+ + 1.0000 RuO4-- log_k -25.2470
+# 4.0000 H+ + 1.0000 RuO4-- = Ru++ +2.0000 H2O +1.0000 O2 log_k +0.1610
+#1 + 2 + 3
+2H2O + Ru(OH)2++ = Ru(OH)4 + 2H+
+ -llnl_gamma 3.0
+# log_k +18.0322
+ log_k -7.0538
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)4
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 SO4-- + 1.0000 Ru+++ = Ru(SO4)2-
+ -llnl_gamma 4.0
+ log_k +3.0627
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(SO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 Ru(OH)2++ + 4.0000 H2O = Ru4(OH)12++++ +4.0000 H+
+ -llnl_gamma 5.5
+ log_k +7.1960
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ru4(OH)12+4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Ru++ + 1.0000 Cl- = RuCl+
+ -llnl_gamma 4.0
+ log_k -0.4887
+ -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Ru+++ + 1.0000 Cl- = RuCl++
+ -llnl_gamma 4.5
+ log_k +2.1742
+ -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+2
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 Cl- + 1.0000 Ru+++ = RuCl4-
+ -llnl_gamma 4.0
+ log_k +4.1418
+ -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl4-
+# Enthalpy of formation: -0 kcal/mol
+
+5.0000 Cl- + 1.0000 Ru+++ = RuCl5--
+ -llnl_gamma 4.0
+ log_k +3.8457
+ -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl5-2
+# Enthalpy of formation: -0 kcal/mol
+
+6.0000 Cl- + 1.0000 Ru+++ = RuCl6---
+ -llnl_gamma 4.0
+ log_k +3.4446
+ -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl6-3
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Ru+++ + 1.0000 H2O = RuOH++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -2.2392
+ -delta_H 0 # Not possible to calculate enthalpy of reaction RuOH+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 Ru++ = RuSO4
+ -llnl_gamma 3.0
+ log_k +2.3547
+ -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 SO4-- + 1.0000 Ru+++ = RuSO4+
+ -llnl_gamma 4.0
+ log_k +1.9518
+ -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 HS- = S-- +1.0000 H+
+ -llnl_gamma 5.0
+ log_k -12.9351
+ -delta_H 49.0364 kJ/mol # Calculated enthalpy of reaction S-2
+# Enthalpy of formation: 32.928 kJ/mol
+ -analytic 9.7756e+001 3.2913e-002 -5.0784e+003 -4.1812e+001 -7.9273e+001
+# -Range: 0-300
+
+2.0000 H+ + 2.0000 SO3-- = S2O5-- + H2O
+ -llnl_gamma 4.0
+ log_k 9.5934
+ -delta_H 0 # Not possible to calculate enthalpy of reaction S2O5-2
+# Enthalpy of formation: -0 kcal/mol
+ -analytic 0.12262E+03 0.62883E-01 -0.18005E+04 -0.50798E+02 -0.28132E+02
+# -Range: 0-300
+
+2.0000 H+ + 1.0000 SO3-- = SO2 +1.0000 H2O
+ -llnl_gamma 3.0
+ log_k +9.0656
+ -delta_H 26.7316 kJ/mol # Calculated enthalpy of reaction SO2
+# Enthalpy of formation: -77.194 kcal/mol
+ -analytic 9.4048e+001 6.2127e-002 -1.1072e+003 -4.0310e+001 -1.7305e+001
+# -Range: 0-300
+
+1.0000 Sb(OH)3 + 1.0000 H+ = Sb(OH)2+ +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k +1.4900
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2+
+# Enthalpy of formation: -0 kcal/mol
+
+ -analytic -4.9192e+000 -1.6439e-004 1.4777e+003 6.0724e-001 2.3059e+001
+# -Range: 0-300
+
+1.0000 Sb(OH)3 + 1.0000 H+ + 1.0000 F- = Sb(OH)2F +1.0000 H2O
+ -llnl_gamma 3.0
+ log_k +7.1700
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2F
+# Enthalpy of formation: -0 kcal/mol
+
+ -analytic -1.6961e+002 5.7364e-002 2.7207e+004 3.7969e+001 -2.2834e+006
+# -Range: 0-300
+
+1.0000 Sb(OH)3 + 1.0000 H2O = Sb(OH)4- +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -11.92
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)4-
+# Enthalpy of formation: -0 kcal/mol
+
+ -analytic 4.9839e+001 -6.7112e-003 -4.8976e+003 -1.7138e+001 -8.3725e+004
+# -Range: 0-300
+
+4.0000 HS- + 2.0000 Sb(OH)3 + 2.0000 H+ = Sb2S4-- +6.0000 H2O
+ -llnl_gamma 4.0
+ log_k +39.1100
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2S4-2
+# Enthalpy of formation: -0 kcal/mol
+
+ -analytic 1.7631e+002 8.3686e-002 9.7091e+003 -7.8605e+001 1.5145e+002
+# -Range: 0-300
+
+4.0000 Cl- + 3.0000 H+ + 1.0000 Sb(OH)3 = SbCl4- +3.0000 H2O
+ -llnl_gamma 4.0
+ log_k +3.0720
+ -delta_H 0 # Not possible to calculate enthalpy of reaction SbCl4-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HAcetate + 1.0000 Sc+++ = Sc(Acetate)2+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -3.7237
+ -delta_H -43.1789 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)2+
+# Enthalpy of formation: -389.32 kcal/mol
+ -analytic -4.1862e+001 -3.9443e-005 2.1444e+002 1.2616e+001 5.5442e+005
+# -Range: 0-300
+
+3.0000 HAcetate + 1.0000 Sc+++ = Sc(Acetate)3 +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -6.6777
+ -delta_H -70.0402 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)3
+# Enthalpy of formation: -511.84 kcal/mol
+ -analytic -5.2525e+001 1.6181e-003 7.5022e+002 1.3988e+001 7.3540e+005
+# -Range: 0-300
+
+1.0000 Sc+++ + 1.0000 HAcetate = ScAcetate++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -1.4294
+ -delta_H -21.7568 kJ/mol # Calculated enthalpy of reaction ScAcetate+2
+# Enthalpy of formation: -268.1 kcal/mol
+ -analytic -2.3400e+001 1.3144e-004 1.1125e+002 7.3527e+000 3.0025e+005
+# -Range: 0-300
+
+6.0000 F- + 4.0000 H+ + 1.0000 SiO2 = SiF6-- +2.0000 H2O
+ -llnl_gamma 4.0
+ log_k +26.2749
+ -delta_H -70.9565 kJ/mol # Calculated enthalpy of reaction SiF6-2
+# Enthalpy of formation: -571 kcal/mol
+ -analytic 2.3209e+002 1.0685e-001 5.8428e+002 -9.6798e+001 9.0486e+000
+# -Range: 0-300
+
+2.0000 HAcetate + 1.0000 Sm+++ = Sm(Acetate)2+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -4.7132
+ -delta_H -25.5224 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)2+
+# Enthalpy of formation: -403.5 kcal/mol
+ -analytic -1.4192e+001 2.1732e-003 -1.0267e+003 2.9516e+000 4.4389e+005
+# -Range: 0-300
+
+3.0000 HAcetate + 1.0000 Sm+++ = Sm(Acetate)3 +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -7.8798
+ -delta_H -43.5554 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)3
+# Enthalpy of formation: -523.91 kcal/mol
+ -analytic -2.0765e+001 1.1047e-003 -5.1181e+002 3.4797e+000 5.0618e+005
+# -Range: 0-300
+
+2.0000 HCO3- + 1.0000 Sm+++ = Sm(CO3)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -7.8576
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(CO3)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Sm+++ = Sm(HPO4)2-
+ -llnl_gamma 4.0
+ log_k +9.4000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(HPO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+# Redundant with SmO2-
+#4.0000 H2O + 1.0000 Sm+++ = Sm(OH)4- +4.0000 H+
+# -llnl_gamma 4.0
+# log_k -36.8803
+# -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)4-
+## Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Sm+++ = Sm(PO4)2--- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -4.2437
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(PO4)2-3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 SO4-- + 1.0000 Sm+++ = Sm(SO4)2-
+ -llnl_gamma 4.0
+ log_k +5.2000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(SO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Sm+++ + 1.0000 HAcetate = SmAcetate++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -1.9205
+ -delta_H -13.598 kJ/mol # Calculated enthalpy of reaction SmAcetate+2
+# Enthalpy of formation: -284.55 kcal/mol
+ -analytic -1.1734e+001 1.0889e-003 -5.1061e+002 3.3317e+000 2.6395e+005
+# -Range: 0-300
+
+1.0000 Sm+++ + 1.0000 HCO3- = SmCO3+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -2.479
+ -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction SmCO3+
+# Enthalpy of formation: -308.8 kcal/mol
+ -analytic 2.3486e+002 5.3703e-002 -7.0193e+003 -9.2863e+001 -1.0960e+002
+# -Range: 0-300
+
+1.0000 Sm+++ + 1.0000 Cl- = SmCl++
+ -llnl_gamma 4.5
+ log_k +0.3086
+ -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction SmCl+2
+# Enthalpy of formation: -201.7 kcal/mol
+ -analytic 9.4972e+001 3.9428e-002 -2.4198e+003 -3.9718e+001 -3.7787e+001
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 Sm+++ = SmCl2+
+ -llnl_gamma 4.0
+ log_k -0.0425
+ -delta_H 19.9409 kJ/mol # Calculated enthalpy of reaction SmCl2+
+# Enthalpy of formation: -240.3 kcal/mol
+ -analytic 2.5872e+002 8.4154e-002 -7.2061e+003 -1.0493e+002 -1.1252e+002
+# -Range: 0-300
+
+3.0000 Cl- + 1.0000 Sm+++ = SmCl3
+ -llnl_gamma 3.0
+ log_k -0.3936
+ -delta_H 13.803 kJ/mol # Calculated enthalpy of reaction SmCl3
+# Enthalpy of formation: -281.7 kcal/mol
+ -analytic 4.9535e+002 1.3520e-001 -1.4325e+004 -1.9720e+002 -2.2367e+002
+# -Range: 0-300
+
+4.0000 Cl- + 1.0000 Sm+++ = SmCl4-
+ -llnl_gamma 4.0
+ log_k -0.818
+ -delta_H -5.30531 kJ/mol # Calculated enthalpy of reaction SmCl4-
+# Enthalpy of formation: -326.2 kcal/mol
+ -analytic 6.0562e+002 1.4212e-001 -1.7982e+004 -2.3782e+002 -2.8077e+002
+# -Range: 0-300
+
+1.0000 Sm+++ + 1.0000 F- = SmF++
+ -llnl_gamma 4.5
+ log_k +4.3687
+ -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction SmF+2
+# Enthalpy of formation: -239.9 kcal/mol
+ -analytic 1.1514e+002 4.3117e-002 -3.2853e+003 -4.5499e+001 -5.1297e+001
+# -Range: 0-300
+
+2.0000 F- + 1.0000 Sm+++ = SmF2+
+ -llnl_gamma 4.0
+ log_k +7.6379
+ -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction SmF2+
+# Enthalpy of formation: -322.2 kcal/mol
+ -analytic 2.8030e+002 8.8143e-002 -7.2857e+003 -1.1092e+002 -1.1377e+002
+# -Range: 0-300
+
+3.0000 F- + 1.0000 Sm+++ = SmF3
+ -llnl_gamma 3.0
+ log_k +10.0275
+ -delta_H -8.5772 kJ/mol # Calculated enthalpy of reaction SmF3
+# Enthalpy of formation: -407.7 kcal/mol
+ -analytic 5.2425e+002 1.4191e-001 -1.3728e+004 -2.0628e+002 -2.1436e+002
+# -Range: 0-300
+
+4.0000 F- + 1.0000 Sm+++ = SmF4-
+ -llnl_gamma 4.0
+ log_k +11.9773
+ -delta_H -49.7896 kJ/mol # Calculated enthalpy of reaction SmF4-
+# Enthalpy of formation: -497.7 kcal/mol
+ -analytic 6.2228e+002 1.4659e-001 -1.5887e+004 -2.4275e+002 -2.4809e+002
+# -Range: 0-300
+
+1.0000 Sm+++ + 1.0000 HPO4-- + 1.0000 H+ = SmH2PO4++
+ -llnl_gamma 4.5
+ log_k +9.4484
+ -delta_H -15.8364 kJ/mol # Calculated enthalpy of reaction SmH2PO4+2
+# Enthalpy of formation: -477.8 kcal/mol
+ -analytic 1.2451e+002 6.4959e-002 -3.9576e+002 -5.3772e+001 -6.2124e+000
+# -Range: 0-300
+
+1.0000 Sm+++ + 1.0000 HCO3- = SmHCO3++
+ -llnl_gamma 4.5
+ log_k +1.7724
+ -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction SmHCO3+2
+# Enthalpy of formation: -327.9 kcal/mol
+ -analytic 5.5520e+001 3.3265e-002 -7.3142e+002 -2.4727e+001 -1.1430e+001
+# -Range: 0-300
+
+1.0000 Sm+++ + 1.0000 HPO4-- = SmHPO4+
+ -llnl_gamma 4.0
+ log_k +5.6000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction SmHPO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Sm+++ + 1.0000 NO3- = SmNO3++
+ -llnl_gamma 4.5
+ log_k +0.8012
+ -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction SmNO3+2
+# Enthalpy of formation: -221.6 kcal/mol
+ -analytic 3.3782e+001 2.7125e-002 1.5091e+003 -1.8632e+001 2.3537e+001
+# -Range: 0-300
+
+1.0000 Sm+++ + 1.0000 H2O = SmO+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -16.4837
+ -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction SmO+
+# Enthalpy of formation: -206.5 kcal/mol
+ -analytic 1.8554e+002 3.0198e-002 -1.3791e+004 -6.6588e+001 -2.1526e+002
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Sm+++ = SmO2- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -35.0197
+ -delta_H 285.909 kJ/mol # Calculated enthalpy of reaction SmO2-
+# Enthalpy of formation: -233.5 kcal/mol
+ -analytic 1.3508e+001 -8.3384e-003 -1.0325e+004 -1.5506e+000 -6.7392e+005
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Sm+++ = SmO2H +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -25.9304
+ -delta_H 226.497 kJ/mol # Calculated enthalpy of reaction SmO2H
+# Enthalpy of formation: -247.7 kcal/mol
+ -analytic 3.6882e+002 5.3761e-002 -2.4317e+004 -1.3305e+002 -3.7956e+002
+# -Range: 0-300
+
+1.0000 Sm+++ + 1.0000 H2O = SmOH++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -7.9808
+ -delta_H 79.1487 kJ/mol # Calculated enthalpy of reaction SmOH+2
+# Enthalpy of formation: -214.6 kcal/mol
+ -analytic 6.3793e+001 1.1977e-002 -6.0852e+003 -2.2198e+001 -9.4972e+001
+# -Range: 0-300
+
+1.0000 Sm+++ + 1.0000 HPO4-- = SmPO4 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -0.2218
+ -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Sm+++ + 1.0000 SO4-- = SmSO4+
+ -llnl_gamma 4.0
+ log_k +3.6430
+ -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction SmSO4+
+# Enthalpy of formation: -377.8 kcal/mol
+ -analytic 3.0597e+002 8.6258e-002 -9.0231e+003 -1.2032e+002 -1.4089e+002
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Sn++ = Sn(OH)2 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -7.9102
+ -delta_H 42.0534 kJ/mol # Calculated enthalpy of reaction Sn(OH)2
+# Enthalpy of formation: -128.683 kcal/mol
+ -analytic -3.7979e+001 -1.0893e-002 -1.2048e+003 1.5100e+001 -2.0445e+001
+# -Range: 0-200
+
+2.0000 H2O + 1.0000 Sn++++ = Sn(OH)2++ +2.0000 H+
+ -llnl_gamma 4.5
+ log_k -0.1902
+ -delta_H -2.02087 kJ/mol # Calculated enthalpy of reaction Sn(OH)2+2
+# Enthalpy of formation: -129.888 kcal/mol
+ -analytic -2.1675e+001 5.9697e-003 3.3953e+003 4.8158e+000 -3.2042e+005
+# -Range: 0-300
+
+3.0000 H2O + 1.0000 Sn++++ = Sn(OH)3+ +3.0000 H+
+ -llnl_gamma 4.0
+ log_k +0.5148
+ -delta_H -7.59396 kJ/mol # Calculated enthalpy of reaction Sn(OH)3+
+# Enthalpy of formation: -199.537 kcal/mol
+ -analytic -3.3294e+001 8.8580e-003 5.3803e+003 7.4994e+000 -4.8389e+005
+# -Range: 0-300
+
+3.0000 H2O + 1.0000 Sn++ = Sn(OH)3- +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -17.4052
+ -delta_H 94.7007 kJ/mol # Calculated enthalpy of reaction Sn(OH)3-
+# Enthalpy of formation: -184.417 kcal/mol
+ -analytic 1.5614e+002 1.9943e-002 -1.0700e+004 -5.8031e+001 -1.6701e+002
+# -Range: 0-300
+
+4.0000 H2O + 1.0000 Sn++++ = Sn(OH)4 +4.0000 H+
+ -llnl_gamma 3.0
+ log_k +0.8497
+ -delta_H -11.0583 kJ/mol # Calculated enthalpy of reaction Sn(OH)4
+# Enthalpy of formation: -268.682 kcal/mol
+ -analytic -7.9563e+001 -2.2641e-002 2.6682e+003 3.1614e+001 4.5337e+001
+# -Range: 0-200
+
+2.0000 SO4-- + 1.0000 Sn++++ = Sn(SO4)2
+ -llnl_gamma 3.0
+ log_k -0.8072
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Sn(SO4)2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Sn++ + 1.0000 Cl- = SnCl+
+ -llnl_gamma 4.0
+ log_k +1.0500
+ -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl+
+# Enthalpy of formation: -0 kcal/mol
+
+ -analytic 3.0558e+002 8.2458e-002 -8.9329e+003 -1.2088e+002 -1.3948e+002
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 Sn++ = SnCl2
+ -llnl_gamma 3.0
+ log_k +1.7100
+ -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl2
+# Enthalpy of formation: -0 kcal/mol
+
+ -analytic 3.6600e+002 1.0753e-001 -1.0006e+004 -1.4660e+002 -1.5624e+002
+# -Range: 0-300
+
+3.0000 Cl- + 1.0000 Sn++ = SnCl3-
+ -llnl_gamma 4.0
+ log_k +1.6900
+ -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl3-
+# Enthalpy of formation: -0 kcal/mol
+
+ -analytic 3.6019e+002 1.0602e-001 -1.0337e+004 -1.4363e+002 -1.6141e+002
+# -Range: 0-300
+
+1.0000 Sn++ + 1.0000 F- = SnF+
+ -llnl_gamma 4.0
+ log_k +4.0800
+ -delta_H 0 # Not possible to calculate enthalpy of reaction SnF+
+# Enthalpy of formation: -0 kcal/mol
+
+ -analytic 3.0020e+002 7.5485e-002 -8.4231e+003 -1.1734e+002 -1.3152e+002
+# -Range: 0-300
+
+2.0000 F- + 1.0000 Sn++ = SnF2
+ -llnl_gamma 3.0
+ log_k +6.6800
+ -delta_H 0 # Not possible to calculate enthalpy of reaction SnF2
+# Enthalpy of formation: -0 kcal/mol
+
+ -analytic 4.1241e+002 1.0988e-001 -1.1151e+004 -1.6207e+002 -1.7413e+002
+# -Range: 0-300
+
+3.0000 F- + 1.0000 Sn++ = SnF3-
+ -llnl_gamma 4.0
+ log_k +9.4600
+ -delta_H 0 # Not possible to calculate enthalpy of reaction SnF3-
+# Enthalpy of formation: -0 kcal/mol
+
+ -analytic 4.1793e+002 1.0898e-001 -1.1402e+004 -1.6273e+002 -1.7803e+002
+# -Range: 0-300
+
+1.0000 Sn++ + 1.0000 H2O = SnOH+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -3.9851
+ -delta_H 21.2045 kJ/mol # Calculated enthalpy of reaction SnOH+
+# Enthalpy of formation: -65.349 kcal/mol
+ -analytic 7.7253e+001 1.9149e-002 -3.3745e+003 -3.0560e+001 -5.2679e+001
+# -Range: 0-300
+
+1.0000 Sn++++ + 1.0000 H2O = SnOH+++ +1.0000 H+
+ -llnl_gamma 5.0
+ log_k +0.6049
+ -delta_H -5.00406 kJ/mol # Calculated enthalpy of reaction SnOH+3
+# Enthalpy of formation: -62.284 kcal/mol
+ -analytic -1.1548e+001 2.8878e-003 1.9476e+003 2.6622e+000 -1.6274e+005
+# -Range: 0-300
+
+1.0000 Sn++++ + 1.0000 SO4-- = SnSO4++
+ -llnl_gamma 4.5
+ log_k -3.1094
+ -delta_H 0 # Not possible to calculate enthalpy of reaction SnSO4+2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HAcetate + 1.0000 Sr++ = Sr(Acetate)2 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -7.8212
+ -delta_H 0.54392 kJ/mol # Calculated enthalpy of reaction Sr(Acetate)2
+# Enthalpy of formation: -363.74 kcal/mol
+ -analytic 1.2965e+001 4.7082e-003 -5.2538e+003 -5.2337e+000 7.4721e+005
+# -Range: 0-300
+
+1.0000 Sr++ + 1.0000 HAcetate = SrAcetate+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -3.6724
+ -delta_H 2.3012 kJ/mol # Calculated enthalpy of reaction SrAcetate+
+# Enthalpy of formation: -247.22 kcal/mol
+ -analytic -1.4301e+001 1.2481e-003 -7.5690e+002 4.2760e+000 1.9800e+005
+# -Range: 0-300
+
+1.0000 Sr++ + 1.0000 HCO3- = SrCO3 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -7.4635
+ -delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3
+# Enthalpy of formation: -288.62 kcal/mol
+ -analytic 2.2303e+002 5.2582e-002 -8.4861e+003 -8.7975e+001 -1.3248e+002
+# -Range: 0-300
+
+1.0000 Sr++ + 1.0000 Cl- = SrCl+
+ -llnl_gamma 4.0
+ log_k -0.2485
+ -delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+
+# Enthalpy of formation: -169.79 kcal/mol
+ -analytic 9.4568e+001 3.9042e-002 -2.1458e+003 -4.0105e+001 -3.3511e+001
+# -Range: 0-300
+
+1.0000 Sr++ + 1.0000 F- = SrF+
+ -llnl_gamma 4.0
+ log_k +0.1393
+ -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+
+# Enthalpy of formation: -210.67 kcal/mol
+ -analytic 9.0295e+001 3.7609e-002 -1.9012e+003 -3.8379e+001 -2.9693e+001
+# -Range: 0-300
+
+1.0000 Sr++ + 1.0000 HPO4-- + 1.0000 H+ = SrH2PO4+
+ -llnl_gamma 4.0
+ log_k +0.7300
+ -delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Sr++ + 1.0000 HPO4-- = SrHPO4
+ -llnl_gamma 3.0
+ log_k +2.0600
+ -delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Sr++ + 1.0000 NO3- = SrNO3+
+ -llnl_gamma 4.0
+ log_k +0.8000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Sr++ + 1.0000 H2O = SrOH+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -13.29
+ -delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Sr++ = SrP2O7-- +1.0000 H2O
+ -llnl_gamma 4.0
+ log_k +1.6537
+ -delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Sr++ + 1.0000 SO4-- = SrSO4
+ -llnl_gamma 3.0
+ log_k +2.3000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HAcetate + 1.0000 Tb+++ = Tb(Acetate)2+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -4.9625
+ -delta_H -27.9491 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)2+
+# Enthalpy of formation: -405.78 kcal/mol
+ -analytic -2.3910e+001 1.3433e-003 -8.0800e+002 6.3895e+000 4.8619e+005
+# -Range: 0-300
+
+3.0000 HAcetate + 1.0000 Tb+++ = Tb(Acetate)3 +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -8.3489
+ -delta_H -47.1537 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)3
+# Enthalpy of formation: -526.47 kcal/mol
+ -analytic -1.0762e+001 4.2361e-003 -1.5620e+003 -3.9317e-001 6.5745e+005
+# -Range: 0-300
+
+2.0000 HCO3- + 1.0000 Tb+++ = Tb(CO3)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -7.5576
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(CO3)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Tb+++ = Tb(HPO4)2-
+ -llnl_gamma 4.0
+ log_k +9.7000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(HPO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Tb+++ = Tb(PO4)2--- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -3.6437
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(PO4)2-3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 SO4-- + 1.0000 Tb+++ = Tb(SO4)2-
+ -llnl_gamma 4.0
+ log_k +5.0000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(SO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Tb+++ + 1.0000 HAcetate = TbAcetate++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -2.1037
+ -delta_H -14.2256 kJ/mol # Calculated enthalpy of reaction TbAcetate+2
+# Enthalpy of formation: -286.4 kcal/mol
+ -analytic -1.6817e+001 6.4290e-004 -3.4442e+002 5.0994e+000 2.7304e+005
+# -Range: 0-300
+
+1.0000 Tb+++ + 1.0000 HCO3- = TbCO3+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -2.4057
+ -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction TbCO3+
+# Enthalpy of formation: -310.4 kcal/mol
+ -analytic 2.2347e+002 5.4185e-002 -6.4127e+003 -8.9112e+001 -1.0013e+002
+# -Range: 0-300
+
+1.0000 Tb+++ + 1.0000 Cl- = TbCl++
+ -llnl_gamma 4.5
+ log_k +0.2353
+ -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction TbCl+2
+# Enthalpy of formation: -203.5 kcal/mol
+ -analytic 7.1095e+001 3.7367e-002 -1.4676e+003 -3.1140e+001 -2.2921e+001
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 Tb+++ = TbCl2+
+ -llnl_gamma 4.0
+ log_k -0.0425
+ -delta_H 18.2673 kJ/mol # Calculated enthalpy of reaction TbCl2+
+# Enthalpy of formation: -242.4 kcal/mol
+ -analytic 2.0699e+002 7.9609e-002 -5.0958e+003 -8.6337e+001 -7.9576e+001
+# -Range: 0-300
+
+3.0000 Cl- + 1.0000 Tb+++ = TbCl3
+ -llnl_gamma 3.0
+ log_k -0.4669
+ -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction TbCl3
+# Enthalpy of formation: -284.3 kcal/mol
+ -analytic 4.0764e+002 1.2809e-001 -1.0704e+004 -1.6583e+002 -1.6715e+002
+# -Range: 0-300
+
+4.0000 Cl- + 1.0000 Tb+++ = TbCl4-
+ -llnl_gamma 4.0
+ log_k -0.8913
+ -delta_H -11.5813 kJ/mol # Calculated enthalpy of reaction TbCl4-
+# Enthalpy of formation: -329.4 kcal/mol
+ -analytic 4.6247e+002 1.2926e-001 -1.2117e+004 -1.8639e+002 -1.8921e+002
+# -Range: 0-300
+
+1.0000 Tb+++ + 1.0000 F- = TbF++
+ -llnl_gamma 4.5
+ log_k +4.6619
+ -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction TbF+2
+# Enthalpy of formation: -241.6 kcal/mol
+ -analytic 9.2579e+001 4.1327e-002 -2.3647e+003 -3.7293e+001 -3.6927e+001
+# -Range: 0-300
+
+2.0000 F- + 1.0000 Tb+++ = TbF2+
+ -llnl_gamma 4.0
+ log_k +8.1510
+ -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction TbF2+
+# Enthalpy of formation: -324.3 kcal/mol
+ -analytic 2.3100e+002 8.4094e-002 -5.2548e+003 -9.3051e+001 -8.2065e+001
+# -Range: 0-300
+
+3.0000 F- + 1.0000 Tb+++ = TbF3
+ -llnl_gamma 3.0
+ log_k +10.6872
+ -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction TbF3
+# Enthalpy of formation: -410.2 kcal/mol
+ -analytic 4.3730e+002 1.3479e-001 -1.0128e+004 -1.7489e+002 -1.5817e+002
+# -Range: 0-300
+
+4.0000 F- + 1.0000 Tb+++ = TbF4-
+ -llnl_gamma 4.0
+ log_k +12.7836
+ -delta_H -56.0656 kJ/mol # Calculated enthalpy of reaction TbF4-
+# Enthalpy of formation: -500.9 kcal/mol
+ -analytic 4.8546e+002 1.3511e-001 -1.0189e+004 -1.9347e+002 -1.5913e+002
+# -Range: 0-300
+
+1.0000 Tb+++ + 1.0000 HPO4-- + 1.0000 H+ = TbH2PO4++
+ -llnl_gamma 4.5
+ log_k +9.3751
+ -delta_H -17.51 kJ/mol # Calculated enthalpy of reaction TbH2PO4+2
+# Enthalpy of formation: -479.9 kcal/mol
+ -analytic 1.0042e+002 6.2886e-002 6.0975e+002 -4.5178e+001 9.4847e+000
+# -Range: 0-300
+
+1.0000 Tb+++ + 1.0000 HCO3- = TbHCO3++
+ -llnl_gamma 4.5
+ log_k +1.6991
+ -delta_H -14.6524 kJ/mol # Calculated enthalpy of reaction TbHCO3+2
+# Enthalpy of formation: -335.3 kcal/mol
+ -analytic 1.7376e+001 2.8365e-002 1.6982e+003 -1.2044e+001 2.6494e+001
+# -Range: 0-300
+
+1.0000 Tb+++ + 1.0000 HPO4-- = TbHPO4+
+ -llnl_gamma 4.0
+ log_k +5.8000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TbHPO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Tb+++ + 1.0000 NO3- = TbNO3++
+ -llnl_gamma 4.5
+ log_k +0.5080
+ -delta_H -31.2587 kJ/mol # Calculated enthalpy of reaction TbNO3+2
+# Enthalpy of formation: -223.8 kcal/mol
+ -analytic 8.7852e+000 2.4868e-002 2.5553e+003 -9.7944e+000 3.9871e+001
+# -Range: 0-300
+
+1.0000 Tb+++ + 1.0000 H2O = TbO+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -16.1904
+ -delta_H 109.692 kJ/mol # Calculated enthalpy of reaction TbO+
+# Enthalpy of formation: -209 kcal/mol
+ -analytic 1.7975e+002 2.9563e-002 -1.3407e+004 -6.4573e+001 -2.0926e+002
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Tb+++ = TbO2- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -34.2134
+ -delta_H 278.797 kJ/mol # Calculated enthalpy of reaction TbO2-
+# Enthalpy of formation: -236.9 kcal/mol
+ -analytic 1.6924e+002 1.1804e-002 -1.9821e+004 -5.6781e+001 -3.0933e+002
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Tb+++ = TbO2H +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -25.0508
+ -delta_H 219.802 kJ/mol # Calculated enthalpy of reaction TbO2H
+# Enthalpy of formation: -251 kcal/mol
+ -analytic 3.2761e+002 4.5225e-002 -2.2652e+004 -1.1727e+002 -3.5356e+002
+# -Range: 0-300
+
+1.0000 Tb+++ + 1.0000 H2O = TbOH++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -7.8342
+ -delta_H 77.4751 kJ/mol # Calculated enthalpy of reaction TbOH+2
+# Enthalpy of formation: -216.7 kcal/mol
+ -analytic 5.9574e+001 1.1625e-002 -5.8143e+003 -2.0759e+001 -9.0744e+001
+# -Range: 0-300
+
+1.0000 Tb+++ + 1.0000 HPO4-- = TbPO4 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k +0.0782
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Tb+++ + 1.0000 SO4-- = TbSO4+
+ -llnl_gamma 4.0
+ log_k +3.6430
+ -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction TbSO4+
+# Enthalpy of formation: -379.6 kcal/mol
+ -analytic 2.9633e+002 8.5155e-002 -8.6346e+003 -1.1682e+002 -1.3482e+002
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 TcO++ = TcO(OH)2 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -3.3221
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TcO(OH)2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 TcO++ + 1.0000 H2O = TcOOH+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -1.1355
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TcOOH+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 2.0000 H+ + 1.0000 Th++++ = Th(H2PO4)2++
+ -llnl_gamma 4.5
+ log_k +23.2070
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Th(H2PO4)2+2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Th++++ = Th(HPO4)2
+ -llnl_gamma 3.0
+ log_k +22.6939
+ -delta_H -13.644 kJ/mol # Calculated enthalpy of reaction Th(HPO4)2
+# Enthalpy of formation: -804.691 kcal/mol
+ -analytic 6.5208e+002 2.3099e-001 -1.2990e+004 -2.6457e+002 -2.2082e+002
+# -Range: 0-200
+
+3.0000 HPO4-- + 1.0000 Th++++ = Th(HPO4)3--
+ -llnl_gamma 4.0
+ log_k +31.1894
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Th(HPO4)3-2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H2O + 1.0000 Th++++ = Th(OH)2++ +2.0000 H+
+ -llnl_gamma 4.5
+ log_k -7.1068
+ -delta_H 58.668 kJ/mol # Calculated enthalpy of reaction Th(OH)2+2
+# Enthalpy of formation: -306.412 kcal/mol
+ -analytic -1.1274e+001 3.4195e-003 -3.7553e+002 3.1299e+000 -2.9696e+005
+# -Range: 0-300
+
+3.0000 H2O + 1.0000 Th++++ = Th(OH)3+ +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -11.8623
+ -delta_H 86.1318 kJ/mol # Calculated enthalpy of reaction Th(OH)3+
+# Enthalpy of formation: -368.165 kcal/mol
+4.0000 H2O + 1.0000 Th++++ = Th(OH)4 +4.0000 H+
+ -llnl_gamma 3.0
+ log_k -16.0315
+ -delta_H 104.01 kJ/mol # Calculated enthalpy of reaction Th(OH)4
+# Enthalpy of formation: -432.209 kcal/mol
+ -analytic 2.9534e+001 1.5550e-002 -5.6680e+003 -1.2598e+001 -9.6262e+001
+# -Range: 0-200
+
+2.0000 SO4-- + 1.0000 Th++++ = Th(SO4)2
+ -llnl_gamma 3.0
+ log_k +9.6170
+ -delta_H 32.2377 kJ/mol # Calculated enthalpy of reaction Th(SO4)2
+# Enthalpy of formation: -610.895 kcal/mol
+ -analytic 4.6425e+002 1.6769e-001 -1.1195e+004 -1.8875e+002 -1.9027e+002
+# -Range: 0-200
+
+3.0000 SO4-- + 1.0000 Th++++ = Th(SO4)3--
+ -llnl_gamma 4.0
+ log_k +10.4014
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)3-2
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 SO4-- + 1.0000 Th++++ = Th(SO4)4----
+ -llnl_gamma 4.0
+ log_k +8.4003
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)4-4
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 Th++++ + 2.0000 H2O = Th2(OH)2+6 +2.0000 H+
+ -llnl_gamma 6.0
+ log_k -6.4618
+ -delta_H 63.7181 kJ/mol # Calculated enthalpy of reaction Th2(OH)2+6
+# Enthalpy of formation: -489.005 kcal/mol
+ -analytic 6.8838e+001 -4.1348e-003 -6.4415e+003 -2.1200e+001 -1.0053e+002
+# -Range: 0-300
+
+8.0000 H2O + 4.0000 Th++++ = Th4(OH)8+8 +8.0000 H+
+ -llnl_gamma 6.0
+ log_k -21.7568
+ -delta_H 245.245 kJ/mol # Calculated enthalpy of reaction Th4(OH)8+8
+# Enthalpy of formation: -1223.12 kcal/mol
+ -analytic 2.7826e+002 -2.3504e-003 -2.4410e+004 -8.7873e+001 -3.8097e+002
+# -Range: 0-300
+
+15.0000 H2O + 6.0000 Th++++ = Th6(OH)15+9 +15.0000 H+
+ -llnl_gamma 6.0
+ log_k -37.7027
+ -delta_H 458.248 kJ/mol # Calculated enthalpy of reaction Th6(OH)15+9
+# Enthalpy of formation: -2018.03 kcal/mol
+ -analytic 5.2516e+002 3.3015e-003 -4.5237e+004 -1.6654e+002 -7.0603e+002
+# -Range: 0-300
+
+1.0000 Th++++ + 1.0000 Cl- = ThCl+++
+ -llnl_gamma 5.0
+ log_k +0.9536
+ -delta_H 0.06276 kJ/mol # Calculated enthalpy of reaction ThCl+3
+# Enthalpy of formation: -223.718 kcal/mol
+ -analytic 9.7430e+001 3.9398e-002 -1.8653e+003 -4.1202e+001 -2.9135e+001
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 Th++++ = ThCl2++
+ -llnl_gamma 4.5
+ log_k +0.6758
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl2+2
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 Cl- + 1.0000 Th++++ = ThCl3+
+ -llnl_gamma 4.0
+ log_k +1.4975
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl3+
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 Cl- + 1.0000 Th++++ = ThCl4
+ -llnl_gamma 3.0
+ log_k +1.0731
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Th++++ + 1.0000 F- = ThF+++
+ -llnl_gamma 5.0
+ log_k +7.8725
+ -delta_H -4.87436 kJ/mol # Calculated enthalpy of reaction ThF+3
+# Enthalpy of formation: -265.115 kcal/mol
+ -analytic 1.1679e+002 3.9201e-002 -2.2118e+003 -4.5736e+001 -3.4548e+001
+# -Range: 0-300
+
+2.0000 F- + 1.0000 Th++++ = ThF2++
+ -llnl_gamma 4.5
+ log_k +14.0884
+ -delta_H -7.77806 kJ/mol # Calculated enthalpy of reaction ThF2+2
+# Enthalpy of formation: -345.959 kcal/mol
+ -analytic 2.3200e+002 7.9567e-002 -4.4418e+003 -9.1617e+001 -6.9379e+001
+# -Range: 0-300
+
+3.0000 F- + 1.0000 Th++++ = ThF3+
+ -llnl_gamma 4.0
+ log_k +18.7357
+ -delta_H -11.7068 kJ/mol # Calculated enthalpy of reaction ThF3+
+# Enthalpy of formation: -427.048 kcal/mol
+ -analytic 3.4511e+002 1.2149e-001 -6.5065e+003 -1.3770e+002 -1.0163e+002
+# -Range: 0-300
+
+4.0000 F- + 1.0000 Th++++ = ThF4
+ -llnl_gamma 3.0
+ log_k +22.1515
+ -delta_H -14.8448 kJ/mol # Calculated enthalpy of reaction ThF4
+# Enthalpy of formation: -507.948 kcal/mol
+ -analytic 6.1206e+002 2.1878e-001 -1.1938e+004 -2.4857e+002 -2.0294e+002
+# -Range: 0-200
+
+1.0000 Th++++ + 1.0000 HPO4-- + 1.0000 H+ = ThH2PO4+++
+ -llnl_gamma 5.0
+ log_k +11.7061
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ThH2PO4+3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H+ + 1.0000 Th++++ + 1.0000 HPO4-- = ThH3PO4++++
+ -llnl_gamma 5.5
+ log_k +11.1197
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ThH3PO4+4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Th++++ + 1.0000 HPO4-- = ThHPO4++
+ -llnl_gamma 4.5
+ log_k +10.6799
+ -delta_H 0.1046 kJ/mol # Calculated enthalpy of reaction ThHPO4+2
+# Enthalpy of formation: -492.59 kcal/mol
+1.0000 Th++++ + 1.0000 H2O = ThOH+++ +1.0000 H+
+ -llnl_gamma 5.0
+ log_k -3.8871
+ -delta_H 25.0275 kJ/mol # Calculated enthalpy of reaction ThOH+3
+# Enthalpy of formation: -1029.83 kJ/mol
+ -analytic 1.0495e+001 5.1532e-003 -8.6396e+002 -4.8420e+000 -9.2609e+004
+# -Range: 0-300
+
+1.0000 Th++++ + 1.0000 SO4-- = ThSO4++
+ -llnl_gamma 4.5
+ log_k +5.3143
+ -delta_H 16.3511 kJ/mol # Calculated enthalpy of reaction ThSO4+2
+# Enthalpy of formation: -397.292 kcal/mol
+ -analytic 1.9443e+002 7.5245e-002 -4.5010e+003 -7.9379e+001 -7.0291e+001
+# -Range: 0-300
+
+2.0000 HAcetate + 1.0000 Tl+ = Tl(Acetate)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -10.0129
+ -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Tl(Acetate)2-
+# Enthalpy of formation: -230.62 kcal/mol
+ -analytic -1.8123e+002 -4.0616e-002 5.0741e+003 6.7216e+001 7.9229e+001
+# -Range: 0-300
+
+1.0000 Tl+ + 1.0000 HAcetate = TlAcetate +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -4.8672
+ -delta_H 6.15048 kJ/mol # Calculated enthalpy of reaction TlAcetate
+# Enthalpy of formation: -113.35 kcal/mol
+ -analytic 9.2977e+000 -3.4368e-003 -2.1748e+003 -3.1454e+000 1.7273e+005
+# -Range: 0-300
+
+2.0000 HAcetate + 1.0000 Tm+++ = Tm(Acetate)2+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -4.9844
+ -delta_H -32.5934 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)2+
+# Enthalpy of formation: -408.49 kcal/mol
+ -analytic -2.8983e+001 2.0256e-003 -1.1525e+003 8.2163e+000 6.1820e+005
+# -Range: 0-300
+
+3.0000 HAcetate + 1.0000 Tm+++ = Tm(Acetate)3 +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -8.3783
+ -delta_H -54.8104 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)3
+# Enthalpy of formation: -529.9 kcal/mol
+ -analytic -2.8900e+001 4.9633e-003 -1.6574e+003 6.0186e+000 8.6624e+005
+# -Range: 0-300
+
+2.0000 HCO3- + 1.0000 Tm+++ = Tm(CO3)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -7.1576
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(CO3)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Tm+++ = Tm(HPO4)2-
+ -llnl_gamma 4.0
+ log_k +10.1000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(HPO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Tm+++ = Tm(PO4)2--- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -3.0437
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(PO4)2-3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 SO4-- + 1.0000 Tm+++ = Tm(SO4)2-
+ -llnl_gamma 4.0
+ log_k +5.1000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(SO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Tm+++ + 1.0000 HAcetate = TmAcetate++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -2.1184
+ -delta_H -16.3176 kJ/mol # Calculated enthalpy of reaction TmAcetate+2
+# Enthalpy of formation: -288.5 kcal/mol
+ -analytic -1.6068e+001 1.2043e-003 -6.2777e+002 4.8318e+000 3.3363e+005
+# -Range: 0-300
+
+1.0000 Tm+++ + 1.0000 HCO3- = TmCO3+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -2.1125
+ -delta_H 86.6004 kJ/mol # Calculated enthalpy of reaction TmCO3+
+# Enthalpy of formation: -312.7 kcal/mol
+ -analytic 2.3889e+002 5.4733e-002 -6.9382e+003 -9.4581e+001 -1.0833e+002
+# -Range: 0-300
+
+1.0000 Tm+++ + 1.0000 Cl- = TmCl++
+ -llnl_gamma 4.5
+ log_k +0.2353
+ -delta_H 13.1085 kJ/mol # Calculated enthalpy of reaction TmCl+2
+# Enthalpy of formation: -205.3 kcal/mol
+ -analytic 7.4795e+001 3.7655e-002 -1.5701e+003 -3.2531e+001 -2.4523e+001
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 Tm+++ = TmCl2+
+ -llnl_gamma 4.0
+ log_k -0.0425
+ -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction TmCl2+
+# Enthalpy of formation: -244.6 kcal/mol
+ -analytic 2.0352e+002 7.9173e-002 -4.8574e+003 -8.5202e+001 -7.5855e+001
+# -Range: 0-300
+
+3.0000 Cl- + 1.0000 Tm+++ = TmCl3
+ -llnl_gamma 3.0
+ log_k -0.4669
+ -delta_H 5.43502 kJ/mol # Calculated enthalpy of reaction TmCl3
+# Enthalpy of formation: -287 kcal/mol
+ -analytic 3.9793e+002 1.2777e-001 -1.0070e+004 -1.6272e+002 -1.5725e+002
+# -Range: 0-300
+
+4.0000 Cl- + 1.0000 Tm+++ = TmCl4-
+ -llnl_gamma 4.0
+ log_k -0.8913
+ -delta_H -20.3677 kJ/mol # Calculated enthalpy of reaction TmCl4-
+# Enthalpy of formation: -333.1 kcal/mol
+ -analytic 4.3574e+002 1.2655e-001 -1.0713e+004 -1.7716e+002 -1.6730e+002
+# -Range: 0-300
+
+1.0000 Tm+++ + 1.0000 F- = TmF++
+ -llnl_gamma 4.5
+ log_k +4.8085
+ -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction TmF+2
+# Enthalpy of formation: -243 kcal/mol
+ -analytic 9.7686e+001 4.1890e-002 -2.5909e+003 -3.9059e+001 -4.0457e+001
+# -Range: 0-300
+
+2.0000 F- + 1.0000 Tm+++ = TmF2+
+ -llnl_gamma 4.0
+ log_k +8.3709
+ -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction TmF2+
+# Enthalpy of formation: -325.8 kcal/mol
+ -analytic 2.2986e+002 8.4119e-002 -5.2144e+003 -9.2558e+001 -8.1433e+001
+# -Range: 0-300
+
+3.0000 F- + 1.0000 Tm+++ = TmF3
+ -llnl_gamma 3.0
+ log_k +10.9804
+ -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction TmF3
+# Enthalpy of formation: -412 kcal/mol
+ -analytic 4.2855e+002 1.3445e-001 -9.7045e+003 -1.7177e+002 -1.5156e+002
+# -Range: 0-300
+
+4.0000 F- + 1.0000 Tm+++ = TmF4-
+ -llnl_gamma 4.0
+ log_k +13.1501
+ -delta_H -60.668 kJ/mol # Calculated enthalpy of reaction TmF4-
+# Enthalpy of formation: -503.6 kcal/mol
+ -analytic 4.6559e+002 1.3386e-001 -9.1790e+003 -1.8650e+002 -1.4337e+002
+# -Range: 0-300
+
+1.0000 Tm+++ + 1.0000 HPO4-- + 1.0000 H+ = TmH2PO4++
+ -llnl_gamma 4.5
+ log_k +9.4484
+ -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction TmH2PO4+2
+# Enthalpy of formation: -482.2 kcal/mol
+ -analytic 1.0360e+002 6.3085e-002 6.0731e+002 -4.6456e+001 9.4456e+000
+# -Range: 0-300
+
+1.0000 Tm+++ + 1.0000 HCO3- = TmHCO3++
+ -llnl_gamma 4.5
+ log_k +1.7724
+ -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction TmHCO3+2
+# Enthalpy of formation: -332.2 kcal/mol
+ -analytic 3.3102e+001 3.1010e-002 2.9880e+002 -1.6791e+001 4.6524e+000
+# -Range: 0-300
+
+1.0000 Tm+++ + 1.0000 HPO4-- = TmHPO4+
+ -llnl_gamma 4.0
+ log_k +5.9000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TmHPO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Tm+++ + 1.0000 NO3- = TmNO3++
+ -llnl_gamma 4.5
+ log_k +0.2148
+ -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction TmNO3+2
+# Enthalpy of formation: -226 kcal/mol
+ -analytic 1.1085e+001 2.4898e-002 2.5664e+003 -1.0861e+001 4.0043e+001
+# -Range: 0-300
+
+1.0000 Tm+++ + 1.0000 H2O = TmO+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -15.8972
+ -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction TmO+
+# Enthalpy of formation: -211.6 kcal/mol
+ -analytic 1.7572e+002 2.8756e-002 -1.3096e+004 -6.3150e+001 -2.0441e+002
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Tm+++ = TmO2- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -32.6741
+ -delta_H 266.663 kJ/mol # Calculated enthalpy of reaction TmO2-
+# Enthalpy of formation: -241.4 kcal/mol
+ -analytic 3.3118e+001 -5.2802e-003 -1.1318e+004 -8.4764e+000 -4.6998e+005
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Tm+++ = TmO2H +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -24.1712
+ -delta_H 211.853 kJ/mol # Calculated enthalpy of reaction TmO2H
+# Enthalpy of formation: -254.5 kcal/mol
+ -analytic 3.1648e+002 4.4527e-002 -2.1821e+004 -1.1345e+002 -3.4059e+002
+# -Range: 0-300
+
+1.0000 Tm+++ + 1.0000 H2O = TmOH++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -7.6876
+ -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction TmOH+2
+# Enthalpy of formation: -219 kcal/mol
+ -analytic 5.7572e+001 1.1162e-002 -5.6381e+003 -2.0074e+001 -8.7994e+001
+# -Range: 0-300
+
+1.0000 Tm+++ + 1.0000 HPO4-- = TmPO4 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k +0.4782
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Tm+++ + 1.0000 SO4-- = TmSO4+
+ -llnl_gamma 4.0
+ log_k +3.5697
+ -delta_H 19.9995 kJ/mol # Calculated enthalpy of reaction TmSO4+
+# Enthalpy of formation: -381.12 kcal/mol
+ -analytic 3.0441e+002 8.6070e-002 -8.9592e+003 -1.1979e+002 -1.3989e+002
+# -Range: 0-300
+
+4.0000 HCO3- + 1.0000 U++++ = U(CO3)4---- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -6.2534
+ -delta_H 0 # Not possible to calculate enthalpy of reaction U(CO3)4-4
+# Enthalpy of formation: -0 kcal/mol
+
+5.0000 HCO3- + 1.0000 U++++ = U(CO3)5-6 +5.0000 H+
+ -llnl_gamma 4.0
+ log_k -17.7169
+ -delta_H 53.5172 kJ/mol # Calculated enthalpy of reaction U(CO3)5-6
+# Enthalpy of formation: -3987.35 kJ/mol
+ -analytic 6.3020e+002 1.9391e-001 -1.9238e+004 -2.5912e+002 -3.0038e+002
+# -Range: 0-300
+
+2.0000 NO3- + 1.0000 U++++ = U(NO3)2++
+ -llnl_gamma 4.5
+ log_k +2.2610
+ -delta_H 0 # Not possible to calculate enthalpy of reaction U(NO3)2+2
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 H2O + 1.0000 U++++ = U(OH)4 +4.0000 H+
+ -llnl_gamma 3.0
+ log_k -4.57
+ -delta_H 78.7553 kJ/mol # Calculated enthalpy of reaction U(OH)4
+# Enthalpy of formation: -1655.8 kJ/mol
+ -analytic 2.6685e+002 9.8204e-002 -9.4428e+003 -1.0871e+002 -1.6045e+002
+# -Range: 0-200
+
+2.0000 Thiocyanate- + 1.0000 U++++ = U(Thiocyanate)2++
+ -llnl_gamma 4.5
+ log_k +4.2600
+ -delta_H 0 # Not possible to calculate enthalpy of reaction U(Thiocyanate)2+2
+# Enthalpy of formation: -456.4 kJ/mol
+ -analytic 6.2193e+000 2.7673e-002 2.4326e+003 -7.4158e+000 3.7957e+001
+# -Range: 0-300
+
+2.0000 SO4-- + 1.0000 U++++ = U(SO4)2
+ -llnl_gamma 3.0
+ log_k +10.3507
+ -delta_H 33.2232 kJ/mol # Calculated enthalpy of reaction U(SO4)2
+# Enthalpy of formation: -2377.18 kJ/mol
+ -analytic 4.9476e+002 1.7832e-001 -1.1901e+004 -2.0111e+002 -2.0227e+002
+# -Range: 0-200
+
+1.0000 U++++ + 1.0000 Br- = UBr+++
+ -llnl_gamma 5.0
+ log_k +1.4240
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UBr+3
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 U++++ + 1.0000 Cl- = UCl+++
+ -llnl_gamma 5.0
+ log_k +1.7073
+ -delta_H -18.9993 kJ/mol # Calculated enthalpy of reaction UCl+3
+# Enthalpy of formation: -777.279 kJ/mol
+ -analytic 9.4418e+001 4.1718e-002 -7.0675e+002 -4.1532e+001 -1.1056e+001
+# -Range: 0-300
+
+1.0000 U++++ + 1.0000 F- = UF+++
+ -llnl_gamma 5.0
+ log_k +9.2403
+ -delta_H -5.6024 kJ/mol # Calculated enthalpy of reaction UF+3
+# Enthalpy of formation: -932.15 kJ/mol
+ -analytic 1.1828e+002 3.8097e-002 -2.2531e+003 -4.5594e+001 -3.5193e+001
+# -Range: 0-300
+
+2.0000 F- + 1.0000 U++++ = UF2++
+ -llnl_gamma 4.5
+ log_k +16.1505
+ -delta_H -3.5048 kJ/mol # Calculated enthalpy of reaction UF2+2
+# Enthalpy of formation: -1265.4 kJ/mol
+ -analytic 2.3537e+002 7.7064e-002 -4.8455e+003 -9.1296e+001 -7.5679e+001
+# -Range: 0-300
+
+3.0000 F- + 1.0000 U++++ = UF3+
+ -llnl_gamma 4.0
+ log_k +21.4806
+ -delta_H 0.4938 kJ/mol # Calculated enthalpy of reaction UF3+
+# Enthalpy of formation: -1596.75 kJ/mol
+ -analytic 3.5097e+002 1.1714e-001 -7.4569e+003 -1.3714e+002 -1.1646e+002
+# -Range: 0-300
+
+4.0000 F- + 1.0000 U++++ = UF4
+ -llnl_gamma 3.0
+ log_k +25.4408
+ -delta_H -4.2146 kJ/mol # Calculated enthalpy of reaction UF4
+# Enthalpy of formation: -1936.81 kJ/mol
+ -analytic 7.8549e+002 2.7922e-001 -1.6213e+004 -3.1881e+002 -2.7559e+002
+# -Range: 0-200
+
+5.0000 F- + 1.0000 U++++ = UF5-
+ -llnl_gamma 4.0
+ log_k +26.8110
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UF5-
+# Enthalpy of formation: -0 kcal/mol
+
+6.0000 F- + 1.0000 U++++ = UF6--
+ -llnl_gamma 4.0
+ log_k +28.8412
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UF6-2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 U++++ + 1.0000 I- = UI+++
+ -llnl_gamma 5.0
+ log_k +1.2151
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UI+3
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 U++++ + 1.0000 NO3- = UNO3+++
+ -llnl_gamma 5.0
+ log_k +1.4506
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UNO3+3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HCO3- + 1.0000 UO2++ = UO2(CO3)2-- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -3.7467
+ -delta_H 47.9065 kJ/mol # Calculated enthalpy of reaction UO2(CO3)2-2
+# Enthalpy of formation: -2350.96 kJ/mol
+ -analytic 2.6569e+002 8.1552e-002 -9.0918e+003 -1.0638e+002 -1.4195e+002
+# -Range: 0-300
+
+3.0000 HCO3- + 1.0000 UO2+ = UO2(CO3)3-5 +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -23.6241
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(CO3)3-5
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 HCO3- + 1.0000 UO2++ = UO2(CO3)3---- +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -9.4302
+ -delta_H 4.9107 kJ/mol # Calculated enthalpy of reaction UO2(CO3)3-4
+# Enthalpy of formation: -3083.89 kJ/mol
+ -analytic 3.7918e+002 1.1789e-001 -1.0233e+004 -1.5738e+002 -1.5978e+002
+# -Range: 0-300
+
+3.0000 H+ + 2.0000 HPO4-- + 1.0000 UO2++ = UO2(H2PO4)(H3PO4)+
+ -llnl_gamma 4.0
+ log_k +22.7537
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)(H3PO4)+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 2.0000 H+ + 1.0000 UO2++ = UO2(H2PO4)2
+ -llnl_gamma 3.0
+ log_k +21.7437
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 IO3- + 1.0000 UO2++ = UO2(IO3)2
+ -llnl_gamma 3.0
+ log_k +2.9969
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(IO3)2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 N3- + 1.0000 UO2++ = UO2(N3)2
+ -llnl_gamma 3.0
+ log_k +4.3301
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)2
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 N3- + 1.0000 UO2++ = UO2(N3)3-
+ -llnl_gamma 4.0
+ log_k +5.7401
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)3-
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 N3- + 1.0000 UO2++ = UO2(N3)4--
+ -llnl_gamma 4.0
+ log_k +4.9200
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)4-2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H2O + 1.0000 UO2++ = UO2(OH)2 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -10.3146
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)2
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 H2O + 1.0000 UO2++ = UO2(OH)3- +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -19.2218
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)3-
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 H2O + 1.0000 UO2++ = UO2(OH)4-- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -33.0291
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)4-2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 Thiocyanate- + 1.0000 UO2++ = UO2(Thiocyanate)2
+ -llnl_gamma 3.0
+ log_k +1.2401
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)2
+# Enthalpy of formation: -857.3 kJ/mol
+ -analytic 9.4216e+001 3.2840e-002 -2.4849e+003 -3.8162e+001 -4.2231e+001
+# -Range: 0-200
+
+3.0000 Thiocyanate- + 1.0000 UO2++ = UO2(Thiocyanate)3-
+ -llnl_gamma 4.0
+ log_k +2.1001
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)3-
+# Enthalpy of formation: -783.8 kJ/mol
+ -analytic 1.6622e+001 2.2714e-002 4.9707e+002 -9.2785e+000 7.7512e+000
+# -Range: 0-300
+
+2.0000 SO3-- + 1.0000 UO2++ = UO2(SO3)2--
+ -llnl_gamma 4.0
+ log_k +7.9101
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(SO3)2-2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 SO4-- + 1.0000 UO2++ = UO2(SO4)2--
+ -llnl_gamma 4.0
+ log_k +3.9806
+ -delta_H 35.6242 kJ/mol # Calculated enthalpy of reaction UO2(SO4)2-2
+# Enthalpy of formation: -2802.58 kJ/mol
+ -analytic 3.9907e+002 1.3536e-001 -1.0813e+004 -1.6130e+002 -1.6884e+002
+# -Range: 0-300
+
+1.0000 UO2++ + 1.0000 Br- = UO2Br+
+ -llnl_gamma 4.0
+ log_k +0.1840
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Br+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 UO2++ + 1.0000 BrO3- = UO2BrO3+
+ -llnl_gamma 4.0
+ log_k +0.5510
+ -delta_H 0.46952 kJ/mol # Calculated enthalpy of reaction UO2BrO3+
+# Enthalpy of formation: -1085.6 kJ/mol
+ -analytic 8.2618e+001 2.6921e-002 -2.0144e+003 -3.3673e+001 -3.1457e+001
+# -Range: 0-300
+
+1.0000 UO2++ + 1.0000 HCO3- = UO2CO3 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -0.6634
+ -delta_H 19.7032 kJ/mol # Calculated enthalpy of reaction UO2CO3
+# Enthalpy of formation: -1689.23 kJ/mol
+ -analytic 7.3898e+001 2.8127e-002 -2.4347e+003 -3.0217e+001 -4.1371e+001
+# -Range: 0-200
+
+1.0000 UO2++ + 1.0000 Cl- = UO2Cl+
+ -llnl_gamma 4.0
+ log_k +0.1572
+ -delta_H 8.00167 kJ/mol # Calculated enthalpy of reaction UO2Cl+
+# Enthalpy of formation: -1178.08 kJ/mol
+ -analytic 9.8139e+001 3.8869e-002 -2.3178e+003 -4.1133e+001 -3.6196e+001
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 UO2++ = UO2Cl2
+ -llnl_gamma 3.0
+ log_k -1.1253
+ -delta_H 15.0013 kJ/mol # Calculated enthalpy of reaction UO2Cl2
+# Enthalpy of formation: -1338.16 kJ/mol
+ -analytic 3.4087e+001 1.3840e-002 -1.3664e+003 -1.4043e+001 -2.3216e+001
+# -Range: 0-200
+
+1.0000 UO2++ + 1.0000 ClO3- = UO2ClO3+
+ -llnl_gamma 4.0
+ log_k +0.4919
+ -delta_H -3.9266 kJ/mol # Calculated enthalpy of reaction UO2ClO3+
+# Enthalpy of formation: -1126.9 kJ/mol
+ -analytic 9.6263e+001 2.8926e-002 -2.3068e+003 -3.9057e+001 -3.6025e+001
+# -Range: 0-300
+
+1.0000 UO2++ + 1.0000 F- = UO2F+
+ -llnl_gamma 4.0
+ log_k +5.0502
+ -delta_H 1.6976 kJ/mol # Calculated enthalpy of reaction UO2F+
+# Enthalpy of formation: -1352.65 kJ/mol
+ -analytic 1.1476e+002 4.0682e-002 -2.4467e+003 -4.5914e+001 -3.8212e+001
+# -Range: 0-300
+
+2.0000 F- + 1.0000 UO2++ = UO2F2
+ -llnl_gamma 3.0
+ log_k +8.5403
+ -delta_H 2.0962 kJ/mol # Calculated enthalpy of reaction UO2F2
+# Enthalpy of formation: -1687.6 kJ/mol
+ -analytic 2.7673e+002 9.9190e-002 -5.8371e+003 -1.1242e+002 -9.9219e+001
+# -Range: 0-200
+
+3.0000 F- + 1.0000 UO2++ = UO2F3-
+ -llnl_gamma 4.0
+ log_k +10.7806
+ -delta_H 2.3428 kJ/mol # Calculated enthalpy of reaction UO2F3-
+# Enthalpy of formation: -2022.7 kJ/mol
+ -analytic 3.3383e+002 9.2160e-002 -8.7975e+003 -1.2972e+002 -1.3738e+002
+# -Range: 0-300
+
+4.0000 F- + 1.0000 UO2++ = UO2F4--
+ -llnl_gamma 4.0
+ log_k +11.5407
+ -delta_H 0.2814 kJ/mol # Calculated enthalpy of reaction UO2F4-2
+# Enthalpy of formation: -2360.11 kJ/mol
+ -analytic 4.4324e+002 1.3808e-001 -1.0705e+004 -1.7657e+002 -1.6718e+002
+# -Range: 0-300
+
+1.0000 UO2++ + 1.0000 HPO4-- + 1.0000 H+ = UO2H2PO4+
+ -llnl_gamma 4.0
+ log_k +11.6719
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H2PO4+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H+ + 1.0000 UO2++ + 1.0000 HPO4-- = UO2H3PO4++
+ -llnl_gamma 4.5
+ log_k +11.3119
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H3PO4+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 UO2++ + 1.0000 HPO4-- = UO2HPO4
+ -llnl_gamma 3.0
+ log_k +8.4398
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 UO2++ + 1.0000 IO3- = UO2IO3+
+ -llnl_gamma 4.0
+ log_k +1.7036
+ -delta_H 11.4336 kJ/mol # Calculated enthalpy of reaction UO2IO3+
+# Enthalpy of formation: -1228.9 kJ/mol
+ -analytic 1.0428e+002 2.9620e-002 -3.2441e+003 -4.0618e+001 -5.0651e+001
+# -Range: 0-300
+
+1.0000 UO2++ + 1.0000 N3- = UO2N3+
+ -llnl_gamma 4.0
+ log_k +2.5799
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UO2N3+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 UO2++ + 1.0000 NO3- = UO2NO3+
+ -llnl_gamma 4.0
+ log_k +0.2805
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UO2NO3+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 UO2++ + 1.0000 H2O = UO2OH+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -5.2073
+ -delta_H 43.1813 kJ/mol # Calculated enthalpy of reaction UO2OH+
+# Enthalpy of formation: -1261.66 kJ/mol
+ -analytic 3.4387e+001 6.0811e-003 -3.3068e+003 -1.2252e+001 -5.1609e+001
+# -Range: 0-300
+
+1.0000 UO2++ + 1.0000 HPO4-- = UO2PO4- +1.0000 H+
+ -llnl_gamma 4.0
+ log_k +2.0798
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UO2PO4-
+# Enthalpy of formation: -0 kcal/mol
+
+#2.0000 SO3-- + 2.0000 H+ + 1.0000 UO2++ = UO2S2O3 +1.0000 H2O +1.0000 O2
+#S2O3-- + O2 + H2O = 2.0000 H+ + 2.0000 SO3-- log_k 40.2906
+S2O3-- + UO2++ = UO2S2O3
+ -llnl_gamma 3.0
+# log_k -38.0666
+ log_k 2.224
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UO2S2O3
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 UO2++ + 1.0000 Thiocyanate- = UO2Thiocyanate+
+ -llnl_gamma 4.0
+ log_k +1.4000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Thiocyanate+
+# Enthalpy of formation: -939.38 kJ/mol
+ -analytic 4.7033e+000 1.2562e-002 4.9095e+002 -3.5097e+000 7.6593e+000
+# -Range: 0-300
+
+1.0000 UO2++ + 1.0000 SO3-- = UO2SO3
+ -llnl_gamma 3.0
+ log_k +6.7532
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UO2SO3
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 UO2++ + 1.0000 SO4-- = UO2SO4
+ -llnl_gamma 3.0
+ log_k +3.0703
+ -delta_H 19.7626 kJ/mol # Calculated enthalpy of reaction UO2SO4
+# Enthalpy of formation: -1908.84 kJ/mol
+ -analytic 1.9514e+002 7.0951e-002 -4.9949e+003 -7.9394e+001 -8.4888e+001
+# -Range: 0-200
+
+1.0000 U++++ + 1.0000 H2O = UOH+++ +1.0000 H+
+ -llnl_gamma 5.0
+ log_k -0.5472
+ -delta_H 46.9183 kJ/mol # Calculated enthalpy of reaction UOH+3
+# Enthalpy of formation: -830.12 kJ/mol
+ -analytic 4.0793e+001 1.3563e-003 -3.8441e+003 -1.1659e+001 -5.9996e+001
+# -Range: 0-300
+
+1.0000 U++++ + 1.0000 Thiocyanate- = UThiocyanate+++
+ -llnl_gamma 5.0
+ log_k +2.9700
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UThiocyanate+3
+# Enthalpy of formation: -541.8 kJ/mol
+ -analytic 4.0286e-001 1.5909e-002 2.3026e+003 -3.9973e+000 3.5929e+001
+# -Range: 0-300
+
+1.0000 U++++ + 1.0000 SO4-- = USO4++
+ -llnl_gamma 4.5
+ log_k +6.5003
+ -delta_H 8.2616 kJ/mol # Calculated enthalpy of reaction USO4+2
+# Enthalpy of formation: -1492.54 kJ/mol
+ -analytic 1.9418e+002 7.5458e-002 -4.0646e+003 -7.9416e+001 -6.3482e+001
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 V+++ = V(OH)2+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -5.9193
+ -delta_H 0 # Not possible to calculate enthalpy of reaction V(OH)2+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 V+++ + 2.0000 H2O = V2(OH)2++++ +2.0000 H+
+ -llnl_gamma 5.5
+ log_k -3.8
+ -delta_H 0 # Not possible to calculate enthalpy of reaction V2(OH)2+4
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H2O + 1.0000 VO2+ = VO(OH)3 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -3.3
+ -delta_H 0 # Not possible to calculate enthalpy of reaction VO(OH)3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 VO2+ = VO2(HPO4)2---
+ -llnl_gamma 4.0
+ log_k +8.6000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(HPO4)2-3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H2O + 1.0000 VO2+ = VO2(OH)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -7.3
+ -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(OH)2-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 VO2+ + 1.0000 F- = VO2F
+ -llnl_gamma 3.0
+ log_k +3.3500
+ -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 F- + 1.0000 VO2+ = VO2F2-
+ -llnl_gamma 4.0
+ log_k +5.8100
+ -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F2-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 VO2+ + 1.0000 HPO4-- + 1.0000 H+ = VO2H2PO4
+ -llnl_gamma 3.0
+ log_k +1.6800
+ -delta_H 0 # Not possible to calculate enthalpy of reaction VO2H2PO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 VO2+ + 1.0000 HPO4-- = VO2HPO4-
+ -llnl_gamma 4.0
+ log_k +5.8300
+ -delta_H 0 # Not possible to calculate enthalpy of reaction VO2HPO4-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 VO2+ + 1.0000 SO4-- = VO2SO4-
+ -llnl_gamma 4.0
+ log_k +1.5800
+ -delta_H 0 # Not possible to calculate enthalpy of reaction VO2SO4-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 VO4--- + 1.0000 H+ = VO3OH--
+ -llnl_gamma 4.0
+ log_k +14.2600
+ -delta_H 0 # Not possible to calculate enthalpy of reaction VO3OH-2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 VO++ + 1.0000 F- = VOF+
+ -llnl_gamma 4.0
+ log_k +4.0000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction VOF+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 F- + 1.0000 VO++ = VOF2
+ -llnl_gamma 3.0
+ log_k +6.7800
+ -delta_H 0 # Not possible to calculate enthalpy of reaction VOF2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 V+++ + 1.0000 H2O = VOH++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -2.26
+ -delta_H 0 # Not possible to calculate enthalpy of reaction VOH+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 VO++ + 1.0000 H2O = VOOH+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -5.67
+ -delta_H 0 # Not possible to calculate enthalpy of reaction VOOH+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 VO++ + 1.0000 SO4-- = VOSO4
+ -llnl_gamma 3.0
+ log_k +2.4800
+ -delta_H 0 # Not possible to calculate enthalpy of reaction VOSO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 V+++ + 1.0000 SO4-- = VSO4+
+ -llnl_gamma 4.0
+ log_k +3.3300
+ -delta_H 0 # Not possible to calculate enthalpy of reaction VSO4+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HAcetate + 1.0000 Y+++ = Y(Acetate)2+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -4.9844
+ -delta_H -34.8109 kJ/mol # Calculated enthalpy of reaction Y(Acetate)2+
+# Enthalpy of formation: -411.42 kcal/mol
+ -analytic -3.3011e+001 6.1979e-004 -7.7468e+002 9.6380e+000 5.8814e+005
+# -Range: 0-300
+
+3.0000 HAcetate + 1.0000 Y+++ = Y(Acetate)3 +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -8.3783
+ -delta_H -58.4505 kJ/mol # Calculated enthalpy of reaction Y(Acetate)3
+# Enthalpy of formation: -533.17 kcal/mol
+ -analytic -3.0086e+001 4.0213e-003 -1.1444e+003 6.1794e+000 8.0827e+005
+# -Range: 0-300
+
+2.0000 HCO3- + 1.0000 Y+++ = Y(CO3)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -7.3576
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Y(CO3)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Y+++ = Y(HPO4)2-
+ -llnl_gamma 4.0
+ log_k +9.9000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Y(HPO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H2O + 1.0000 Y+++ = Y(OH)2+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -16.3902
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)2+
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 H2O + 1.0000 Y+++ = Y(OH)3 +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -25.9852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)3
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 H2O + 1.0000 Y+++ = Y(OH)4- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -36.4803
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)4-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Y+++ = Y(PO4)2--- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -3.2437
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Y(PO4)2-3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 SO4-- + 1.0000 Y+++ = Y(SO4)2-
+ -llnl_gamma 4.0
+ log_k +4.9000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Y(SO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 Y+++ + 2.0000 H2O = Y2(OH)2++++ +2.0000 H+
+ -llnl_gamma 5.5
+ log_k -14.1902
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Y2(OH)2+4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Y+++ + 1.0000 HAcetate = YAcetate++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -2.1184
+ -delta_H -17.2799 kJ/mol # Calculated enthalpy of reaction YAcetate+2
+# Enthalpy of formation: -291.13 kcal/mol
+ -analytic -1.2080e+001 1.2015e-003 -8.4186e+002 3.4522e+000 3.4647e+005
+# -Range: 0-300
+
+1.0000 Y+++ + 1.0000 HCO3- = YCO3+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -2.2788
+ -delta_H 0 # Not possible to calculate enthalpy of reaction YCO3+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Y+++ + 1.0000 Cl- = YCl++
+ -llnl_gamma 4.5
+ log_k +0.3000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction YCl+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Y+++ + 1.0000 F- = YF++
+ -llnl_gamma 4.5
+ log_k +4.3000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction YF+2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 F- + 1.0000 Y+++ = YF2+
+ -llnl_gamma 4.0
+ log_k +7.8000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction YF2+
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 F- + 1.0000 Y+++ = YF3
+ -llnl_gamma 3.0
+ log_k +11.2000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction YF3
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Y+++ + 1.0000 HPO4-- + 1.0000 H+ = YH2PO4++
+ -llnl_gamma 4.5
+ log_k +9.6054
+ -delta_H 0 # Not possible to calculate enthalpy of reaction YH2PO4+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Y+++ + 1.0000 HCO3- = YHCO3++
+ -llnl_gamma 4.5
+ log_k +2.3000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction YHCO3+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Y+++ + 1.0000 HPO4-- = YHPO4+
+ -llnl_gamma 4.0
+ log_k +5.9000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction YHPO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Y+++ + 1.0000 NO3- = YNO3++
+ -llnl_gamma 4.5
+ log_k +0.4000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction YNO3+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Y+++ + 1.0000 H2O = YOH++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -7.6951
+ -delta_H 0 # Not possible to calculate enthalpy of reaction YOH+2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Y+++ + 1.0000 HPO4-- = YPO4 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k +0.2782
+ -delta_H 0 # Not possible to calculate enthalpy of reaction YPO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Y+++ + 1.0000 SO4-- = YSO4+
+ -llnl_gamma 4.0
+ log_k +3.4000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction YSO4+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HAcetate + 1.0000 Yb+++ = Yb(Acetate)2+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -5.131
+ -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)2+
+# Enthalpy of formation: -399.75 kcal/mol
+ -analytic -3.4286e+001 9.4069e-004 -6.5120e+002 1.0071e+001 5.4773e+005
+# -Range: 0-300
+
+3.0000 HAcetate + 1.0000 Yb+++ = Yb(Acetate)3 +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -8.5688
+ -delta_H -51.4214 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)3
+# Enthalpy of formation: -520.89 kcal/mol
+ -analytic -6.2211e+001 -6.1589e-004 5.9577e+002 1.7954e+001 6.6116e+005
+# -Range: 0-300
+
+2.0000 HCO3- + 1.0000 Yb+++ = Yb(CO3)2- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -7.0576
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(CO3)2-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Yb+++ = Yb(HPO4)2-
+ -llnl_gamma 4.0
+ log_k +10.2000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(HPO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+# Redundant with YbO2-
+#4.0000 H2O + 1.0000 Yb+++ = Yb(OH)4- +4.0000 H+
+# -llnl_gamma 4.0
+# log_k -32.6803
+# -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)4-
+## Enthalpy of formation: -0 kcal/mol
+
+2.0000 HPO4-- + 1.0000 Yb+++ = Yb(PO4)2--- +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -2.7437
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(PO4)2-3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 SO4-- + 1.0000 Yb+++ = Yb(SO4)2-
+ -llnl_gamma 4.0
+ log_k +5.1000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(SO4)2-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Yb+++ + 1.0000 HAcetate = YbAcetate++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -2.199
+ -delta_H -15.2298 kJ/mol # Calculated enthalpy of reaction YbAcetate+2
+# Enthalpy of formation: -280.04 kcal/mol
+ -analytic -8.5003e+000 2.2459e-003 -9.6434e+002 2.0630e+000 3.3550e+005
+# -Range: 0-300
+
+1.0000 Yb+++ + 1.0000 HCO3- = YbCO3+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -2.0392
+ -delta_H 82.8348 kJ/mol # Calculated enthalpy of reaction YbCO3+
+# Enthalpy of formation: -305.4 kcal/mol
+ -analytic 2.3533e+002 5.4436e-002 -6.7871e+003 -9.3280e+001 -1.0598e+002
+# -Range: 0-300
+
+1.0000 Yb+++ + 1.0000 Cl- = YbCl++
+ -llnl_gamma 4.5
+ log_k +0.1620
+ -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction YbCl+2
+# Enthalpy of formation: -196.9 kcal/mol
+ -analytic 8.0452e+001 3.8343e-002 -1.8176e+003 -3.4594e+001 -2.8386e+001
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 Yb+++ = YbCl2+
+ -llnl_gamma 4.0
+ log_k -0.2624
+ -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction YbCl2+
+# Enthalpy of formation: -236 kcal/mol
+ -analytic 2.1708e+002 8.0550e-002 -5.4744e+003 -9.0101e+001 -8.5487e+001
+# -Range: 0-300
+
+3.0000 Cl- + 1.0000 Yb+++ = YbCl3
+ -llnl_gamma 3.0
+ log_k -0.7601
+ -delta_H 8.36382 kJ/mol # Calculated enthalpy of reaction YbCl3
+# Enthalpy of formation: -278.1 kcal/mol
+ -analytic 4.0887e+002 1.2992e-001 -1.0578e+004 -1.6684e+002 -1.6518e+002
+# -Range: 0-300
+
+4.0000 Cl- + 1.0000 Yb+++ = YbCl4-
+ -llnl_gamma 4.0
+ log_k -1.1845
+ -delta_H -15.7653 kJ/mol # Calculated enthalpy of reaction YbCl4-
+# Enthalpy of formation: -323.8 kcal/mol
+ -analytic 4.7560e+002 1.3032e-001 -1.2452e+004 -1.9149e+002 -1.9444e+002
+# -Range: 0-300
+
+1.0000 Yb+++ + 1.0000 F- = YbF++
+ -llnl_gamma 4.5
+ log_k +4.8085
+ -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction YbF+2
+# Enthalpy of formation: -234.9 kcal/mol
+ -analytic 1.0291e+002 4.2493e-002 -2.7637e+003 -4.1008e+001 -4.3156e+001
+# -Range: 0-300
+
+2.0000 F- + 1.0000 Yb+++ = YbF2+
+ -llnl_gamma 4.0
+ log_k +8.3709
+ -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction YbF2+
+# Enthalpy of formation: -317.7 kcal/mol
+ -analytic 2.4281e+002 8.5385e-002 -5.6900e+003 -9.7299e+001 -8.8859e+001
+# -Range: 0-300
+
+3.0000 F- + 1.0000 Yb+++ = YbF3
+ -llnl_gamma 3.0
+ log_k +11.0537
+ -delta_H -13.1796 kJ/mol # Calculated enthalpy of reaction YbF3
+# Enthalpy of formation: -403.9 kcal/mol
+ -analytic 4.5227e+002 1.3659e-001 -1.0595e+004 -1.8038e+002 -1.6546e+002
+# -Range: 0-300
+
+4.0000 F- + 1.0000 Yb+++ = YbF4-
+ -llnl_gamma 4.0
+ log_k +13.2234
+ -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction YbF4-
+# Enthalpy of formation: -495.3 kcal/mol
+ -analytic 5.0369e+002 1.3726e-001 -1.0671e+004 -2.0026e+002 -1.6666e+002
+# -Range: 0-300
+
+1.0000 Yb+++ + 1.0000 HPO4-- + 1.0000 H+ = YbH2PO4++
+ -llnl_gamma 4.5
+ log_k +9.5217
+ -delta_H -20.0204 kJ/mol # Calculated enthalpy of reaction YbH2PO4+2
+# Enthalpy of formation: -473.9 kcal/mol
+ -analytic 1.0919e+002 6.3749e-002 3.8909e+002 -4.8469e+001 6.0389e+000
+# -Range: 0-300
+
+1.0000 Yb+++ + 1.0000 HCO3- = YbHCO3++
+ -llnl_gamma 4.5
+ log_k +1.8398
+ -delta_H 5.43083 kJ/mol # Calculated enthalpy of reaction YbHCO3+2
+# Enthalpy of formation: -323.9 kcal/mol
+ -analytic 3.9175e+001 3.1796e-002 6.9728e+001 -1.9002e+001 1.0762e+000
+# -Range: 0-300
+
+1.0000 Yb+++ + 1.0000 HPO4-- = YbHPO4+
+ -llnl_gamma 4.0
+ log_k +6.0000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction YbHPO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Yb+++ + 1.0000 NO3- = YbNO3++
+ -llnl_gamma 4.5
+ log_k +0.2148
+ -delta_H -32.9323 kJ/mol # Calculated enthalpy of reaction YbNO3+2
+# Enthalpy of formation: -217.6 kcal/mol
+ -analytic 1.7237e+001 2.5684e-002 2.2806e+003 -1.3055e+001 3.5581e+001
+# -Range: 0-300
+
+1.0000 Yb+++ + 1.0000 H2O = YbO+ +2.0000 H+
+ -llnl_gamma 4.0
+ log_k -15.7506
+ -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction YbO+
+# Enthalpy of formation: -203.4 kcal/mol
+ -analytic 1.7675e+002 2.9078e-002 -1.3106e+004 -6.3534e+001 -2.0456e+002
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Yb+++ = YbO2- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -32.6741
+ -delta_H 267.918 kJ/mol # Calculated enthalpy of reaction YbO2-
+# Enthalpy of formation: -232.9 kcal/mol
+ -analytic 1.5529e+002 1.0053e-002 -1.8749e+004 -5.1764e+001 -2.9260e+002
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Yb+++ = YbO2H +3.0000 H+
+ -llnl_gamma 3.0
+ log_k -23.878
+ -delta_H 211.016 kJ/mol # Calculated enthalpy of reaction YbO2H
+# Enthalpy of formation: -246.5 kcal/mol
+ -analytic 3.2148e+002 4.4821e-002 -2.1971e+004 -1.1519e+002 -3.4293e+002
+# -Range: 0-300
+
+1.0000 Yb+++ + 1.0000 H2O = YbOH++ +1.0000 H+
+ -llnl_gamma 4.5
+ log_k -7.6143
+ -delta_H 74.9647 kJ/mol # Calculated enthalpy of reaction YbOH+2
+# Enthalpy of formation: -210.7 kcal/mol
+ -analytic 5.8142e+001 1.1402e-002 -5.6488e+003 -2.0289e+001 -8.8160e+001
+# -Range: 0-300
+
+1.0000 Yb+++ + 1.0000 HPO4-- = YbPO4 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k +0.5782
+ -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Yb+++ + 1.0000 SO4-- = YbSO4+
+ -llnl_gamma 4.0
+ log_k +3.5697
+ -delta_H 1424.65 kJ/mol # Calculated enthalpy of reaction YbSO4+
+# Enthalpy of formation: -37.2 kcal/mol
+ -analytic 3.0675e+002 8.6527e-002 -9.0298e+003 -1.2069e+002 -1.4099e+002
+# -Range: 0-300
+
+2.0000 HAcetate + 1.0000 Zn++ = Zn(Acetate)2 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -6.062
+ -delta_H -11.0458 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)2
+# Enthalpy of formation: -271.5 kcal/mol
+ -analytic -2.2038e+001 2.6133e-003 -2.7652e+003 6.8501e+000 6.7086e+005
+# -Range: 0-300
+
+3.0000 HAcetate + 1.0000 Zn++ = Zn(Acetate)3- +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -10.0715
+ -delta_H 25.355 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)3-
+# Enthalpy of formation: -378.9 kcal/mol
+ -analytic 3.5104e+001 -6.1568e-003 -1.3379e+004 -8.7697e+000 2.0670e+006
+# -Range: 0-300
+
+4.0000 Cyanide- + 1.0000 Zn++ = Zn(Cyanide)4--
+ -llnl_gamma 4.0
+ log_k +16.7040
+ -delta_H -107.305 kJ/mol # Calculated enthalpy of reaction Zn(Cyanide)4-2
+# Enthalpy of formation: 341.806 kJ/mol
+ -analytic 3.6586e+002 1.2655e-001 -2.9546e+003 -1.5232e+002 -4.6213e+001
+# -Range: 0-300
+
+2.0000 N3- + 1.0000 Zn++ = Zn(N3)2
+ -llnl_gamma 3.0
+ log_k +1.1954
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(N3)2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Zn++ + 1.0000 NH3 = Zn(NH3)++
+ -llnl_gamma 4.5
+ log_k +2.0527
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)+2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 NH3 + 1.0000 Zn++ = Zn(NH3)2++
+ -llnl_gamma 4.5
+ log_k +4.2590
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)2+2
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 NH3 + 1.0000 Zn++ = Zn(NH3)3++
+ -llnl_gamma 4.5
+ log_k +6.4653
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)3+2
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 NH3 + 1.0000 Zn++ = Zn(NH3)4++
+ -llnl_gamma 4.5
+ log_k +8.3738
+ -delta_H -54.9027 kJ/mol # Calculated enthalpy of reaction Zn(NH3)4+2
+# Enthalpy of formation: -533.636 kJ/mol
+ -analytic 1.5851e+002 -6.3376e-003 -4.6783e+003 -5.3560e+001 -7.3047e+001
+# -Range: 0-300
+
+2.0000 H2O + 1.0000 Zn++ = Zn(OH)2 +2.0000 H+
+ -llnl_gamma 3.0
+ log_k -17.3282
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 H2O + 1.0000 Zn++ = Zn(OH)3- +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -28.8369
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)3-
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 H2O + 1.0000 Zn++ = Zn(OH)4-- +4.0000 H+
+ -llnl_gamma 4.0
+ log_k -41.6052
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)4-2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Zn++ + 1.0000 H2O + 1.0000 Cl- = Zn(OH)Cl +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -7.5417
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)Cl
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 Thiocyanate- + 1.0000 Zn++ = Zn(Thiocyanate)2
+ -llnl_gamma 3.0
+ log_k +0.8800
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)2
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 Thiocyanate- + 1.0000 Zn++ = Zn(Thiocyanate)4--
+ -llnl_gamma 4.0
+ log_k +1.2479
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)4-2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Zn++ + 1.0000 Br- = ZnBr+
+ -llnl_gamma 4.0
+ log_k -0.6365
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 Br- + 1.0000 Zn++ = ZnBr2
+ -llnl_gamma 3.0
+ log_k -1.0492
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr2
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 Br- + 1.0000 Zn++ = ZnBr3-
+ -llnl_gamma 4.0
+ log_k -1.8474
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr3-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Zn++ + 1.0000 HAcetate = ZnAcetate+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -3.1519
+ -delta_H -9.87424 kJ/mol # Calculated enthalpy of reaction ZnAcetate+
+# Enthalpy of formation: -155.12 kcal/mol
+ -analytic -7.9367e+000 2.8564e-003 -1.4514e+003 2.5010e+000 2.3343e+005
+# -Range: 0-300
+
+1.0000 Zn++ + 1.0000 HCO3- = ZnCO3 +1.0000 H+
+ -llnl_gamma 3.0
+ log_k -6.4288
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Zn++ + 1.0000 Cl- = ZnCl+
+ -llnl_gamma 4.0
+ log_k +0.1986
+ -delta_H 43.317 kJ/mol # Calculated enthalpy of reaction ZnCl+
+# Enthalpy of formation: -66.24 kcal/mol
+ -analytic 1.1235e+002 4.4461e-002 -4.1662e+003 -4.5023e+001 -6.5042e+001
+# -Range: 0-300
+
+2.0000 Cl- + 1.0000 Zn++ = ZnCl2
+ -llnl_gamma 3.0
+ log_k +0.2507
+ -delta_H 31.1541 kJ/mol # Calculated enthalpy of reaction ZnCl2
+# Enthalpy of formation: -109.08 kcal/mol
+ -analytic 1.7824e+002 7.5733e-002 -4.6251e+003 -7.4770e+001 -7.2224e+001
+# -Range: 0-300
+
+3.0000 Cl- + 1.0000 Zn++ = ZnCl3-
+ -llnl_gamma 4.0
+ log_k -0.0198
+ -delta_H 22.5894 kJ/mol # Calculated enthalpy of reaction ZnCl3-
+# Enthalpy of formation: -151.06 kcal/mol
+ -analytic 1.3889e+002 7.4712e-002 -2.1527e+003 -6.2200e+001 -3.3633e+001
+# -Range: 0-300
+
+4.0000 Cl- + 1.0000 Zn++ = ZnCl4--
+ -llnl_gamma 4.0
+ log_k +0.8605
+ -delta_H 4.98733 kJ/mol # Calculated enthalpy of reaction ZnCl4-2
+# Enthalpy of formation: -195.2 kcal/mol
+ -analytic 8.4294e+001 7.0021e-002 3.9150e+002 -4.2664e+001 6.0834e+000
+# -Range: 0-300
+
+1.0000 Zn++ + 1.0000 ClO4- = ZnClO4+
+ -llnl_gamma 4.0
+ log_k +1.2768
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZnClO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Zn++ + 1.0000 F- = ZnF+
+ -llnl_gamma 4.0
+ log_k +1.1500
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZnF+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Zn++ + 1.0000 HPO4-- + 1.0000 H+ = ZnH2PO4+
+ -llnl_gamma 4.0
+ log_k +0.4300
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZnH2PO4+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Zn++ + 1.0000 HCO3- = ZnHCO3+
+ -llnl_gamma 4.0
+ log_k +1.4200
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHCO3+
+# Enthalpy of formation: -0 kcal/mol
+ -analytic 5.1115e+002 1.2911e-001 -1.5292e+004 -2.0083e+002 -2.2721e+002
+# -Range: 25-300
+
+1.0000 Zn++ + 1.0000 HPO4-- = ZnHPO4
+ -llnl_gamma 3.0
+ log_k +3.2600
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHPO4
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Zn++ + 1.0000 I- = ZnI+
+ -llnl_gamma 4.0
+ log_k -3.0134
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI+
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 I- + 1.0000 Zn++ = ZnI2
+ -llnl_gamma 3.0
+ log_k -1.8437
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI2
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 I- + 1.0000 Zn++ = ZnI3-
+ -llnl_gamma 4.0
+ log_k -2.0054
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI3-
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 I- + 1.0000 Zn++ = ZnI4--
+ -llnl_gamma 4.0
+ log_k -2.6052
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI4-2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Zn++ + 1.0000 N3- = ZnN3+
+ -llnl_gamma 4.0
+ log_k +0.4420
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZnN3+
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Zn++ + 1.0000 H2O = ZnOH+ +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -8.96
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZnOH+
+# Enthalpy of formation: -0 kcal/mol
+ -analytic -7.8600e-001 -2.9499e-004 -2.8673e+003 6.1892e-001 -4.2576e+001
+# -Range: 25-300
+
+1.0000 Zn++ + 1.0000 HPO4-- = ZnPO4- +1.0000 H+
+ -llnl_gamma 4.0
+ log_k -4.3018
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZnPO4-
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Zn++ + 1.0000 SO4-- = ZnSO4
+ -llnl_gamma 3.0
+ log_k +2.3062
+ -delta_H 15.277 kJ/mol # Calculated enthalpy of reaction ZnSO4
+# Enthalpy of formation: -1047.71 kJ/mol
+ -analytic 1.3640e+002 5.1256e-002 -3.4422e+003 -5.5695e+001 -5.8501e+001
+# -Range: 0-200
+
+1.0000 Zn++ + 1.0000 SeO4-- = ZnSeO4
+ -llnl_gamma 3.0
+ log_k +2.1900
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZnSeO4
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 H2O + 1.0000 Zr++++ = Zr(OH)3+ +3.0000 H+
+ -llnl_gamma 4.0
+ log_k -0.6693
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)3+
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 H2O + 1.0000 Zr++++ = Zr(OH)4 +4.0000 H+
+ -llnl_gamma 3.0
+ log_k -1.4666
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)4
+# Enthalpy of formation: -0 kcal/mol
+
+5.0000 H2O + 1.0000 Zr++++ = Zr(OH)5- +5.0000 H+
+ -llnl_gamma 4.0
+ log_k -15.9754
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)5-
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 SO4-- + 1.0000 Zr++++ = Zr(SO4)2
+ -llnl_gamma 3.0
+ log_k +6.2965
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)2
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 SO4-- + 1.0000 Zr++++ = Zr(SO4)3--
+ -llnl_gamma 4.0
+ log_k +7.3007
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)3-2
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 H2O + 3.0000 Zr++++ = Zr3(OH)4+8 +4.0000 H+
+ -llnl_gamma 6.0
+ log_k -0.5803
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zr3(OH)4+8
+# Enthalpy of formation: -0 kcal/mol
+
+8.0000 H2O + 4.0000 Zr++++ = Zr4(OH)8+8 +8.0000 H+
+ -llnl_gamma 6.0
+ log_k -5.9606
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zr4(OH)8+8
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Zr++++ + 1.0000 F- = ZrF+++
+ -llnl_gamma 5.0
+ log_k +8.5835
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF+3
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 F- + 1.0000 Zr++++ = ZrF2++
+ -llnl_gamma 4.5
+ log_k +15.7377
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF2+2
+# Enthalpy of formation: -0 kcal/mol
+
+3.0000 F- + 1.0000 Zr++++ = ZrF3+
+ -llnl_gamma 4.0
+ log_k +21.2792
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF3+
+# Enthalpy of formation: -0 kcal/mol
+
+4.0000 F- + 1.0000 Zr++++ = ZrF4
+ -llnl_gamma 3.0
+ log_k +25.9411
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4
+# Enthalpy of formation: -0 kcal/mol
+
+5.0000 F- + 1.0000 Zr++++ = ZrF5-
+ -llnl_gamma 4.0
+ log_k +30.3098
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF5-
+# Enthalpy of formation: -0 kcal/mol
+
+6.0000 F- + 1.0000 Zr++++ = ZrF6--
+ -llnl_gamma 4.0
+ log_k +34.0188
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF6-2
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Zr++++ + 1.0000 H2O = ZrOH+++ +1.0000 H+
+ -llnl_gamma 5.0
+ log_k +0.0457
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZrOH+3
+# Enthalpy of formation: -0 kcal/mol
+
+1.0000 Zr++++ + 1.0000 SO4-- = ZrSO4++
+ -llnl_gamma 4.5
+ log_k +3.6064
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZrSO4+2
+# Enthalpy of formation: -0 kcal/mol
+
+2.0000 H+ + 1.0000 O_phthalate-2 = H2O_phthalate
+ -llnl_gamma 3.0
+ log_k +8.3580
+ -delta_H 0 # Not possible to calculate enthalpy of reaction H2O_phthalate
+# Enthalpy of formation: -0 kcal/mol
+
+PHASES
+
+# 1122 minerals
+(UO2)2As2O7
+ (UO2)2As2O7 +2.0000 H+ +1.0000 H2O = + 2.0000 H2AsO4- + 2.0000 UO2++
+ log_k 7.7066
+ -delta_H -145.281 kJ/mol # Calculated enthalpy of reaction (UO2)2As2O7
+# Enthalpy of formation: -3426 kJ/mol
+ -analytic -1.6147e+002 -6.3487e-002 1.0052e+004 6.2384e+001 1.5691e+002
+# -Range: 0-300
+
+(UO2)2Cl3
+ (UO2)2Cl3 = + 1.0000 UO2+ + 1.0000 UO2++ + 3.0000 Cl-
+ log_k 12.7339
+ -delta_H -140.866 kJ/mol # Calculated enthalpy of reaction (UO2)2Cl3
+# Enthalpy of formation: -2404.5 kJ/mol
+ -analytic -2.3895e+002 -9.2925e-002 1.1722e+004 9.6999e+001 1.8298e+002
+# -Range: 0-300
+
+(UO2)2P2O7
+ (UO2)2P2O7 +1.0000 H2O = + 2.0000 HPO4-- + 2.0000 UO2++
+ log_k -14.6827
+ -delta_H -103.726 kJ/mol # Calculated enthalpy of reaction (UO2)2P2O7
+# Enthalpy of formation: -4232.6 kJ/mol
+ -analytic -3.4581e+002 -1.3987e-001 1.0703e+004 1.3613e+002 1.6712e+002
+# -Range: 0-300
+
+(UO2)3(AsO4)2
+ (UO2)3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 UO2++
+ log_k 9.3177
+ -delta_H -186.72 kJ/mol # Calculated enthalpy of reaction (UO2)3(AsO4)2
+# Enthalpy of formation: -4689.4 kJ/mol
+ -analytic -1.9693e+002 -7.3236e-002 1.2936e+004 7.4631e+001 2.0192e+002
+# -Range: 0-300
+
+(UO2)3(PO4)2
+ (UO2)3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 UO2++
+ log_k -14.0241
+ -delta_H -149.864 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2
+# Enthalpy of formation: -5491.3 kJ/mol
+ -analytic -3.6664e+002 -1.4347e-001 1.3486e+004 1.4148e+002 2.1054e+002
+# -Range: 0-300
+
+(UO2)3(PO4)2:4H2O
+ (UO2)3(PO4)2:4H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 UO2++ + 4.0000 H2O
+ log_k -27.0349
+ -delta_H -45.4132 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2:4H2O
+# Enthalpy of formation: -6739.1 kJ/mol
+ -analytic -1.5721e+002 -4.1375e-002 5.2046e+003 5.0531e+001 8.8434e+001
+# -Range: 0-200
+
+(VO)3(PO4)2
+ (VO)3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 VO++
+ log_k 48.7864
+ -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)3(PO4)2
+# Enthalpy of formation: 0 kcal/mol
+
+Acanthite
+ Ag2S +1.0000 H+ = + 1.0000 HS- + 2.0000 Ag+
+ log_k -36.0346
+ -delta_H 226.982 kJ/mol # Calculated enthalpy of reaction Acanthite
+# Enthalpy of formation: -7.55 kcal/mol
+ -analytic -1.6067e+002 -4.7139e-002 -7.4522e+003 6.6140e+001 -1.1624e+002
+# -Range: 0-300
+
+Afwillite
+ Ca3Si2O4(OH)6 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Ca++ + 6.0000 H2O
+ log_k 60.0452
+ -delta_H -316.059 kJ/mol # Calculated enthalpy of reaction Afwillite
+# Enthalpy of formation: -1143.31 kcal/mol
+ -analytic 1.8353e+001 1.9014e-003 1.8478e+004 -6.6311e+000 -4.0227e+005
+# -Range: 0-300
+
+Ag
+ Ag +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Ag+
+ log_k 7.9937
+ -delta_H -34.1352 kJ/mol # Calculated enthalpy of reaction Ag
+# Enthalpy of formation: 0 kcal/mol
+ -analytic -1.4144e+001 -3.8466e-003 2.2642e+003 6.3388e+000 3.5334e+001
+# -Range: 0-300
+
+Ag3PO4
+ Ag3PO4 +1.0000 H+ = + 1.0000 HPO4-- + 3.0000 Ag+
+ log_k -5.2282
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ag3PO4
+# Enthalpy of formation: 0 kcal/mol
+
+Ahlfeldite
+ NiSeO3:2H2O = + 1.0000 Ni++ + 1.0000 SeO3-- + 2.0000 H2O
+ log_k -4.4894
+ -delta_H -25.7902 kJ/mol # Calculated enthalpy of reaction Ahlfeldite
+# Enthalpy of formation: -265.07 kcal/mol
+ -analytic -2.6210e+001 -1.6952e-002 1.0405e+003 9.4054e+000 1.7678e+001
+# -Range: 0-200
+
+Akermanite
+ Ca2MgSi2O7 +6.0000 H+ = + 1.0000 Mg++ + 2.0000 Ca++ + 2.0000 SiO2 + 3.0000 H2O
+ log_k 45.3190
+ -delta_H -288.575 kJ/mol # Calculated enthalpy of reaction Akermanite
+# Enthalpy of formation: -926.497 kcal/mol
+ -analytic -4.8295e+001 -8.5613e-003 2.0880e+004 1.3798e+001 -7.1975e+005
+# -Range: 0-300
+
+Al
+ Al +3.0000 H+ +0.7500 O2 = + 1.0000 Al+++ + 1.5000 H2O
+ log_k 149.9292
+ -delta_H -958.059 kJ/mol # Calculated enthalpy of reaction Al
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -1.8752e+002 -4.6187e-002 5.7127e+004 6.6270e+001 -3.8952e+005
+# -Range: 0-300
+
+Al2(SO4)3
+ Al2(SO4)3 = + 2.0000 Al+++ + 3.0000 SO4--
+ log_k 19.0535
+ -delta_H -364.566 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3
+# Enthalpy of formation: -3441.04 kJ/mol
+ -analytic -6.1001e+002 -2.4268e-001 2.9194e+004 2.4383e+002 4.5573e+002
+# -Range: 0-300
+
+Al2(SO4)3:6H2O
+ Al2(SO4)3:6H2O = + 2.0000 Al+++ + 3.0000 SO4-- + 6.0000 H2O
+ log_k 1.6849
+ -delta_H -208.575 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3:6H2O
+# Enthalpy of formation: -5312.06 kJ/mol
+ -analytic -7.1642e+002 -2.4552e-001 2.6064e+004 2.8441e+002 4.0691e+002
+# -Range: 0-300
+
+AlF3
+ AlF3 = + 1.0000 Al+++ + 3.0000 F-
+ log_k -17.2089
+ -delta_H -34.0441 kJ/mol # Calculated enthalpy of reaction AlF3
+# Enthalpy of formation: -1510.4 kJ/mol
+ -analytic -3.9865e+002 -1.3388e-001 1.0211e+004 1.5642e+002 1.5945e+002
+# -Range: 0-300
+
+Alabandite
+ MnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Mn++
+ log_k -0.3944
+ -delta_H -23.3216 kJ/mol # Calculated enthalpy of reaction Alabandite
+# Enthalpy of formation: -51 kcal/mol
+ -analytic -1.5515e+002 -4.8820e-002 4.9049e+003 6.1765e+001 7.6583e+001
+# -Range: 0-300
+
+Alamosite
+ PbSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++ + 1.0000 SiO2
+ log_k 5.6733
+ -delta_H -16.5164 kJ/mol # Calculated enthalpy of reaction Alamosite
+# Enthalpy of formation: -1146.1 kJ/mol
+ -analytic 2.9941e+002 6.7871e-002 -8.1706e+003 -1.1582e+002 -1.3885e+002
+# -Range: 0-200
+
+Albite
+ NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2
+ log_k 2.7645
+ -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite
+# Enthalpy of formation: -939.68 kcal/mol
+ -analytic -1.1694e+001 1.4429e-002 1.3784e+004 -7.2866e+000 -1.6136e+006
+# -Range: 0-300
+
+Albite_high
+ NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2
+ log_k 4.0832
+ -delta_H -62.8562 kJ/mol # Calculated enthalpy of reaction Albite_high
+# Enthalpy of formation: -937.05 kcal/mol
+ -analytic -1.8957e+001 1.3726e-002 1.4801e+004 -4.9732e+000 -1.6442e+006
+# -Range: 0-300
+
+Albite_low
+ NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2
+ log_k 2.7645
+ -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite_low
+# Enthalpy of formation: -939.68 kcal/mol
+ -analytic -1.2860e+001 1.4481e-002 1.3913e+004 -6.9417e+000 -1.6256e+006
+# -Range: 0-300
+
+Alstonite
+ BaCa(CO3)2 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 Ca++ + 2.0000 HCO3-
+ log_k 2.5843
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Alstonite
+# Enthalpy of formation: 0 kcal/mol
+
+Alum-K
+ KAl(SO4)2:12H2O = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 SO4-- + 12.0000 H2O
+ log_k -4.8818
+ -delta_H 14.4139 kJ/mol # Calculated enthalpy of reaction Alum-K
+# Enthalpy of formation: -1447 kcal/mol
+ -analytic -8.8025e+002 -2.5706e-001 2.2399e+004 3.5434e+002 3.4978e+002
+# -Range: 0-300
+
+Alunite
+ KAl3(OH)6(SO4)2 +6.0000 H+ = + 1.0000 K+ + 2.0000 SO4-- + 3.0000 Al+++ + 6.0000 H2O
+ log_k -0.3479
+ -delta_H -231.856 kJ/mol # Calculated enthalpy of reaction Alunite
+# Enthalpy of formation: -1235.6 kcal/mol
+ -analytic -6.8581e+002 -2.2455e-001 2.6886e+004 2.6758e+002 4.1973e+002
+# -Range: 0-300
+
+Am
+ Am +3.0000 H+ +0.7500 O2 = + 1.0000 Am+++ + 1.5000 H2O
+ log_k 169.3900
+ -delta_H -1036.36 kJ/mol # Calculated enthalpy of reaction Am
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -6.7924e+000 -8.9873e-003 5.3327e+004 0.0000e+000 0.0000e+000
+# -Range: 0-300
+
+Am(OH)3
+ Am(OH)3 +3.0000 H+ = + 1.0000 Am+++ + 3.0000 H2O
+ log_k 15.2218
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3
+# Enthalpy of formation: 0 kcal/mol
+
+Am(OH)3(am)
+ Am(OH)3 +3.0000 H+ = + 1.0000 Am+++ + 3.0000 H2O
+ log_k 17.0217
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3(am)
+# Enthalpy of formation: 0 kcal/mol
+
+Am2(CO3)3
+ Am2(CO3)3 +3.0000 H+ = + 2.0000 Am+++ + 3.0000 HCO3-
+ log_k -2.3699
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Am2(CO3)3
+# Enthalpy of formation: 0 kcal/mol
+
+Am2C3
+ Am2C3 +4.5000 O2 +3.0000 H+ = + 2.0000 Am+++ + 3.0000 HCO3-
+ log_k 503.9594
+ -delta_H -3097.6 kJ/mol # Calculated enthalpy of reaction Am2C3
+# Enthalpy of formation: -151 kJ/mol
+ -analytic 3.3907e+002 -4.2636e-003 1.4463e+005 -1.2891e+002 2.4559e+003
+# -Range: 0-200
+
+Am2O3
+ Am2O3 +6.0000 H+ = + 2.0000 Am+++ + 3.0000 H2O
+ log_k 51.7905
+ -delta_H -400.515 kJ/mol # Calculated enthalpy of reaction Am2O3
+# Enthalpy of formation: -1690.4 kJ/mol
+ -analytic -9.2044e+001 -1.8883e-002 2.3028e+004 2.9192e+001 3.5935e+002
+# -Range: 0-300
+
+AmBr3
+ AmBr3 = + 1.0000 Am+++ + 3.0000 Br-
+ log_k 21.7826
+ -delta_H -171.21 kJ/mol # Calculated enthalpy of reaction AmBr3
+# Enthalpy of formation: -810 kJ/mol
+ -analytic 1.0121e+001 -3.0622e-002 6.1964e+003 0.0000e+000 0.0000e+000
+# -Range: 0-200
+
+AmCl3
+ AmCl3 = + 1.0000 Am+++ + 3.0000 Cl-
+ log_k 14.3513
+ -delta_H -140.139 kJ/mol # Calculated enthalpy of reaction AmCl3
+# Enthalpy of formation: -977.8 kJ/mol
+ -analytic -1.5000e+001 -3.6701e-002 5.2281e+003 9.1942e+000 8.8785e+001
+# -Range: 0-200
+
+AmF3
+ AmF3 = + 1.0000 Am+++ + 3.0000 F-
+ log_k -13.1190
+ -delta_H -34.7428 kJ/mol # Calculated enthalpy of reaction AmF3
+# Enthalpy of formation: -1588 kJ/mol
+ -analytic -4.0514e+001 -3.7312e-002 4.1626e+002 1.4999e+001 7.0827e+000
+# -Range: 0-200
+
+AmF4
+ AmF4 = + 1.0000 Am++++ + 4.0000 F-
+ log_k -25.1354
+ -delta_H -37.3904 kJ/mol # Calculated enthalpy of reaction AmF4
+# Enthalpy of formation: -1710 kJ/mol
+ -analytic -4.9592e+001 -4.5210e-002 -9.7251e+001 1.5457e+001 -1.6348e+000
+# -Range: 0-200
+
+AmH2
+ AmH2 +2.0000 H+ +1.0000 O2 = + 1.0000 Am++ + 2.0000 H2O
+ log_k 128.4208
+ -delta_H -738.376 kJ/mol # Calculated enthalpy of reaction AmH2
+# Enthalpy of formation: -175.8 kJ/mol
+ -analytic 3.1175e+001 -1.4062e-002 3.6259e+004 -8.1600e+000 5.6578e+002
+# -Range: 0-300
+
+AmI3
+ AmI3 = + 1.0000 Am+++ + 3.0000 I-
+ log_k 24.7301
+ -delta_H -175.407 kJ/mol # Calculated enthalpy of reaction AmI3
+# Enthalpy of formation: -612 kJ/mol
+ -analytic -1.3886e+001 -3.6651e-002 7.2094e+003 1.0247e+001 1.2243e+002
+# -Range: 0-200
+
+AmO2
+ AmO2 +4.0000 H+ = + 1.0000 Am++++ + 2.0000 H2O
+ log_k -9.4203
+ -delta_H -45.4767 kJ/mol # Calculated enthalpy of reaction AmO2
+# Enthalpy of formation: -932.2 kJ/mol
+ -analytic -7.4658e+001 -1.1661e-002 4.2059e+003 2.2070e+001 6.5650e+001
+# -Range: 0-300
+
+AmOBr
+ AmOBr +2.0000 H+ = + 1.0000 Am+++ + 1.0000 Br- + 1.0000 H2O
+ log_k 13.7637
+ -delta_H -131.042 kJ/mol # Calculated enthalpy of reaction AmOBr
+# Enthalpy of formation: -893 kJ/mol
+ -analytic -4.4394e+001 -1.7071e-002 7.3438e+003 1.5605e+001 1.2472e+002
+# -Range: 0-200
+
+AmOCl
+ AmOCl +2.0000 H+ = + 1.0000 Am+++ + 1.0000 Cl- + 1.0000 H2O
+ log_k 11.3229
+ -delta_H -119.818 kJ/mol # Calculated enthalpy of reaction AmOCl
+# Enthalpy of formation: -949.8 kJ/mol
+ -analytic -1.2101e+002 -4.1027e-002 8.6801e+003 4.6651e+001 1.3548e+002
+# -Range: 0-300
+
+AmOHCO3
+ AmOHCO3 +2.0000 H+ = + 1.0000 Am+++ + 1.0000 H2O + 1.0000 HCO3-
+ log_k 3.1519
+ -delta_H 0 # Not possible to calculate enthalpy of reaction AmOHCO3
+# Enthalpy of formation: 0 kcal/mol
+
+AmPO4(am)
+ AmPO4 +1.0000 H+ = + 1.0000 Am+++ + 1.0000 HPO4--
+ log_k -12.4682
+ -delta_H 0 # Not possible to calculate enthalpy of reaction AmPO4(am)
+# Enthalpy of formation: 0 kcal/mol
+
+Amesite-14A
+ Mg4Al4Si2O10(OH)8 +20.0000 H+ = + 2.0000 SiO2 + 4.0000 Al+++ + 4.0000 Mg++ + 14.0000 H2O
+ log_k 75.4571
+ -delta_H -797.098 kJ/mol # Calculated enthalpy of reaction Amesite-14A
+# Enthalpy of formation: -2145.67 kcal/mol
+ -analytic -5.4326e+002 -1.4144e-001 5.4150e+004 1.9361e+002 8.4512e+002
+# -Range: 0-300
+
+Analcime
+ Na.96Al.96Si2.04O6:H2O +3.8400 H+ = + 0.9600 Al+++ + 0.9600 Na+ + 2.0400 SiO2 + 2.9200 H2O
+ log_k 6.1396
+ -delta_H -75.844 kJ/mol # Calculated enthalpy of reaction Analcime
+# Enthalpy of formation: -3296.86 kJ/mol
+ -analytic -6.8694e+000 6.6052e-003 9.8260e+003 -4.8540e+000 -8.8780e+005
+# -Range: 0-300
+
+Analcime-dehy
+ Na.96Al.96Si2.04O6 +3.8400 H+ = + 0.9600 Al+++ + 0.9600 Na+ + 1.9200 H2O + 2.0400 SiO2
+ log_k 12.5023
+ -delta_H -116.641 kJ/mol # Calculated enthalpy of reaction Analcime-dehy
+# Enthalpy of formation: -2970.23 kJ/mol
+ -analytic -7.1134e+000 5.6181e-003 1.2185e+004 -5.0295e+000 -9.3890e+005
+# -Range: 0-300
+
+Anatase
+ TiO2 +2.0000 H2O = + 1.0000 Ti(OH)4
+ log_k -8.5586
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Anatase
+# Enthalpy of formation: -939.942 kJ/mol
+
+Andalusite
+ Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O
+ log_k 15.9445
+ -delta_H -235.233 kJ/mol # Calculated enthalpy of reaction Andalusite
+# Enthalpy of formation: -615.866 kcal/mol
+ -analytic -7.1115e+001 -3.2234e-002 1.2308e+004 2.2357e+001 1.9208e+002
+# -Range: 0-300
+
+Andradite
+ Ca3Fe2(SiO4)3 +12.0000 H+ = + 2.0000 Fe+++ + 3.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O
+ log_k 33.3352
+ -delta_H -301.173 kJ/mol # Calculated enthalpy of reaction Andradite
+# Enthalpy of formation: -1380.35 kcal/mol
+ -analytic 1.3884e+001 -2.3886e-002 1.5314e+004 -8.1606e+000 -4.2193e+005
+# -Range: 0-300
+
+Anglesite
+ PbSO4 = + 1.0000 Pb++ + 1.0000 SO4--
+ log_k -7.8527
+ -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite
+# Enthalpy of formation: -219.87 kcal/mol
+ -analytic -1.8583e+002 -7.3849e-002 2.8528e+003 7.6936e+001 4.4570e+001
+# -Range: 0-300
+
+Anhydrite
+ CaSO4 = + 1.0000 Ca++ + 1.0000 SO4--
+ log_k -4.3064
+ -delta_H -18.577 kJ/mol # Calculated enthalpy of reaction Anhydrite
+# Enthalpy of formation: -342.76 kcal/mol
+ -analytic -2.0986e+002 -7.8823e-002 5.0969e+003 8.5642e+001 7.9594e+001
+# -Range: 0-300
+
+Annite
+ KFe3AlSi3O10(OH)2 +10.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 3.0000 Fe++ + 3.0000 SiO2 + 6.0000 H2O
+ log_k 29.4693
+ -delta_H -259.964 kJ/mol # Calculated enthalpy of reaction Annite
+# Enthalpy of formation: -1232.19 kcal/mol
+ -analytic -4.0186e+001 -1.4238e-002 1.8929e+004 7.9859e+000 -8.4343e+005
+# -Range: 0-300
+
+Biotite
+ KMg2.5Fe0.5AlSi3O10(OH)2 +10.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.5000 Mg++ + 0.5000 Fe++ + 3.0000 SiO2 + 6.0000 H2O
+ log_k 36.11155
+
+Anorthite
+ CaAl2(SiO4)2 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 2.0000 SiO2 + 4.0000 H2O
+ log_k 26.5780
+ -delta_H -303.039 kJ/mol # Calculated enthalpy of reaction Anorthite
+# Enthalpy of formation: -1007.55 kcal/mol
+ -analytic 3.9717e-001 -1.8751e-002 1.4897e+004 -6.3078e+000 -2.3885e+005
+# -Range: 0-300
+
+Antarcticite
+ CaCl2:6H2O = + 1.0000 Ca++ + 2.0000 Cl- + 6.0000 H2O
+ log_k 4.0933
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Antarcticite
+# Enthalpy of formation: 0 kcal/mol
+
+Anthophyllite
+ Mg7Si8O22(OH)2 +14.0000 H+ = + 7.0000 Mg++ + 8.0000 H2O + 8.0000 SiO2
+ log_k 66.7965
+ -delta_H -483.486 kJ/mol # Calculated enthalpy of reaction Anthophyllite
+# Enthalpy of formation: -2888.75 kcal/mol
+ -analytic -1.2865e+002 1.9705e-002 5.4853e+004 1.9444e+001 -3.8080e+006
+# -Range: 0-300
+
+Antigorite
+# Mg48Si24O85(OH)62 +96.0000 H+ = + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O
+ Mg48Si34O85(OH)62 +96.0000 H+ = + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O
+ log_k 477.1943
+ -delta_H -3364.43 kJ/mol # Calculated enthalpy of reaction Antigorite
+# Enthalpy of formation: -17070.9 kcal/mol
+ -analytic -8.1630e+002 -6.7780e-002 2.5998e+005 2.2029e+002 -9.3275e+006
+# -Range: 0-300
+
+Antlerite
+ Cu3(SO4)(OH)4 +4.0000 H+ = + 1.0000 SO4-- + 3.0000 Cu++ + 4.0000 H2O
+ log_k 8.7302
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Antlerite
+# Enthalpy of formation: 0 kcal/mol
+
+Aphthitalite
+ NaK3(SO4)2 = + 1.0000 Na+ + 2.0000 SO4-- + 3.0000 K+
+ log_k -3.8878
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Aphthitalite
+# Enthalpy of formation: 0 kcal/mol
+
+Aragonite
+ CaCO3 +1.0000 H+ = + 1.0000 Ca++ + 1.0000 HCO3-
+ log_k 1.9931
+ -delta_H -25.8027 kJ/mol # Calculated enthalpy of reaction Aragonite
+# Enthalpy of formation: -288.531 kcal/mol
+ -analytic -1.4934e+002 -4.8043e-002 4.9089e+003 6.0284e+001 7.6644e+001
+# -Range: 0-300
+
+Arcanite
+ K2SO4 = + 1.0000 SO4-- + 2.0000 K+
+ log_k -1.8008
+ -delta_H 23.836 kJ/mol # Calculated enthalpy of reaction Arcanite
+# Enthalpy of formation: -1437.78 kJ/mol
+ -analytic -1.6428e+002 -6.7762e-002 1.9879e+003 7.1116e+001 3.1067e+001
+# -Range: 0-300
+
+Arsenolite
+ As2O3 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO3-
+ log_k -19.8365
+ -delta_H 84.5449 kJ/mol # Calculated enthalpy of reaction Arsenolite
+# Enthalpy of formation: -656.619 kJ/mol
+ -analytic 5.1917e+000 -1.9397e-002 -6.0894e+003 4.7458e-001 -1.0341e+002
+# -Range: 0-200
+
+Arsenopyrite
+ FeAsS +1.5000 H2O +0.5000 H+ = + 0.5000 AsH3 + 0.5000 H2AsO3- + 1.0000 Fe++ + 1.0000 HS-
+ log_k -14.4453
+ -delta_H 28.0187 kJ/mol # Calculated enthalpy of reaction Arsenopyrite
+# Enthalpy of formation: -42.079 kJ/mol
+
+Artinite
+ Mg2CO3(OH)2:3H2O +3.0000 H+ = + 1.0000 HCO3- + 2.0000 Mg++ + 5.0000 H2O
+ log_k 19.6560
+ -delta_H -130.432 kJ/mol # Calculated enthalpy of reaction Artinite
+# Enthalpy of formation: -698.043 kcal/mol
+ -analytic -2.8614e+002 -6.7344e-002 1.5230e+004 1.1104e+002 2.3773e+002
+# -Range: 0-300
+
+As
+ As +1.5000 H2O +0.7500 O2 = + 1.0000 H+ + 1.0000 H2AsO3-
+ log_k 42.7079
+ -delta_H -276.937 kJ/mol # Calculated enthalpy of reaction As
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -3.4700e+001 -3.1772e-002 1.3788e+004 1.6411e+001 2.1517e+002
+# -Range: 0-300
+
+As2O5
+ As2O5 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO4-
+ log_k 2.1601
+ -delta_H -36.7345 kJ/mol # Calculated enthalpy of reaction As2O5
+# Enthalpy of formation: -924.87 kJ/mol
+ -analytic -1.4215e+002 -6.3459e-002 4.1222e+003 6.0369e+001 6.4365e+001
+# -Range: 0-300
+
+As4O6(cubi)
+ As4O6 +6.0000 H2O = + 4.0000 H+ + 4.0000 H2AsO3-
+ log_k -39.7636
+ -delta_H 169.792 kJ/mol # Calculated enthalpy of reaction As4O6(cubi)
+# Enthalpy of formation: -1313.94 kJ/mol
+ -analytic -2.6300e+002 -1.1822e-001 -4.9004e+003 1.1108e+002 -7.6389e+001
+# -Range: 0-300
+
+As4O6(mono)
+ As4O6 +6.0000 H2O = + 4.0000 H+ + 4.0000 H2AsO3-
+ log_k -40.0375
+ -delta_H 165.452 kJ/mol # Calculated enthalpy of reaction As4O6(mono)
+# Enthalpy of formation: -1309.6 kJ/mol
+ -analytic 9.2518e+000 -3.8823e-002 -1.1985e+004 9.9966e-001 -2.0352e+002
+# -Range: 0-200
+
+Atacamite
+ Cu4Cl2(OH)6 +6.0000 H+ = + 2.0000 Cl- + 4.0000 Cu++ + 6.0000 H2O
+ log_k 14.2836
+ -delta_H -132.001 kJ/mol # Calculated enthalpy of reaction Atacamite
+# Enthalpy of formation: -1654.43 kJ/mol
+ -analytic -2.6623e+002 -4.8121e-002 1.5315e+004 9.8395e+001 2.6016e+002
+# -Range: 0-200
+
+Au
+ Au +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Au+
+ log_k -7.0864
+ -delta_H 59.189 kJ/mol # Calculated enthalpy of reaction Au
+# Enthalpy of formation: 0 kcal/mol
+ -analytic -7.6610e-001 -2.8520e-003 -3.0861e+003 1.9705e+000 -4.8156e+001
+# -Range: 0-300
+
+Autunite-H
+ H2(UO2)2(PO4)2 = + 2.0000 HPO4-- + 2.0000 UO2++
+ log_k -25.3372
+ -delta_H -31.8599 kJ/mol # Calculated enthalpy of reaction Autunite-H
+# Enthalpy of formation: -4590.3 kJ/mol
+ -analytic -3.2179e+001 -3.8038e-002 -6.8629e+002 8.2724e+000 -1.1644e+001
+# -Range: 0-200
+
+Azurite
+ Cu3(CO3)2(OH)2 +4.0000 H+ = + 2.0000 H2O + 2.0000 HCO3- + 3.0000 Cu++
+ log_k 9.1607
+ -delta_H -122.298 kJ/mol # Calculated enthalpy of reaction Azurite
+# Enthalpy of formation: -390.1 kcal/mol
+ -analytic -4.4042e+002 -1.1934e-001 1.8053e+004 1.7158e+002 2.8182e+002
+# -Range: 0-300
+
+B
+ B +1.5000 H2O +0.7500 O2 = + 1.0000 B(OH)3
+ log_k 109.5654
+ -delta_H -636.677 kJ/mol # Calculated enthalpy of reaction B
+# Enthalpy of formation: 0 kJ/mol
+ -analytic 8.0471e+001 1.2577e-003 2.9653e+004 -2.8593e+001 4.6268e+002
+# -Range: 0-300
+
+B2O3
+ B2O3 +3.0000 H2O = + 2.0000 B(OH)3
+ log_k 5.5464
+ -delta_H -18.0548 kJ/mol # Calculated enthalpy of reaction B2O3
+# Enthalpy of formation: -1273.5 kJ/mol
+ -analytic 9.0905e+001 5.5365e-003 -2.6629e+003 -3.1553e+001 -4.1578e+001
+# -Range: 0-300
+
+Ba
+ Ba +2.0000 H+ +0.5000 O2 = + 1.0000 Ba++ + 1.0000 H2O
+ log_k 141.2465
+ -delta_H -817.416 kJ/mol # Calculated enthalpy of reaction Ba
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -2.5033e+001 -1.3917e-002 4.2849e+004 1.0786e+001 6.6863e+002
+# -Range: 0-300
+
+Ba(OH)2:8H2O
+ Ba(OH)2:8H2O +2.0000 H+ = + 1.0000 Ba++ + 10.0000 H2O
+ log_k 24.4911
+ -delta_H -55.4363 kJ/mol # Calculated enthalpy of reaction Ba(OH)2:8H2O
+# Enthalpy of formation: -3340.59 kJ/mol
+ -analytic -2.3888e+002 -1.5791e-003 1.4097e+004 8.7518e+001 2.3947e+002
+# -Range: 0-200
+
+Ba2Si3O8
+ Ba2Si3O8 +4.0000 H+ = + 2.0000 Ba++ + 2.0000 H2O + 3.0000 SiO2
+ log_k 23.3284
+ -delta_H -95.3325 kJ/mol # Calculated enthalpy of reaction Ba2Si3O8
+# Enthalpy of formation: -4184.73 kJ/mol
+ -analytic -8.7226e+001 9.3125e-003 2.3147e+004 2.2012e+001 -2.1714e+006
+# -Range: 0-300
+
+Ba2SiO4
+ Ba2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ba++ + 2.0000 H2O
+ log_k 44.5930
+ -delta_H -237.206 kJ/mol # Calculated enthalpy of reaction Ba2SiO4
+# Enthalpy of formation: -2287.46 kJ/mol
+ -analytic -7.0350e+000 -5.1744e-003 1.4786e+004 3.1091e+000 -3.6972e+005
+# -Range: 0-300
+
+Ba2U2O7
+ Ba2U2O7 +6.0000 H+ = + 2.0000 Ba++ + 2.0000 UO2+ + 3.0000 H2O
+ log_k 36.4635
+ -delta_H -243.057 kJ/mol # Calculated enthalpy of reaction Ba2U2O7
+# Enthalpy of formation: -3740 kJ/mol
+ -analytic -9.2562e+001 5.3866e-003 1.6852e+004 2.8647e+001 2.8621e+002
+# -Range: 0-200
+
+Ba3UO6
+ Ba3UO6 +8.0000 H+ = + 1.0000 UO2++ + 3.0000 Ba++ + 4.0000 H2O
+ log_k 94.3709
+ -delta_H -564.885 kJ/mol # Calculated enthalpy of reaction Ba3UO6
+# Enthalpy of formation: -3210.4 kJ/mol
+ -analytic -1.3001e+002 -1.7395e-002 3.3977e+004 4.6715e+001 5.7703e+002
+# -Range: 0-200
+
+BaBr2
+ BaBr2 = + 1.0000 Ba++ + 2.0000 Br-
+ log_k 5.6226
+ -delta_H -23.3887 kJ/mol # Calculated enthalpy of reaction BaBr2
+# Enthalpy of formation: -757.262 kJ/mol
+ -analytic -1.7689e+002 -7.1918e-002 4.7187e+003 7.6010e+001 7.3683e+001
+# -Range: 0-300
+
+BaBr2:2H2O
+ BaBr2:2H2O = + 1.0000 Ba++ + 2.0000 Br- + 2.0000 H2O
+ log_k 2.2523
+ -delta_H 13.7736 kJ/mol # Calculated enthalpy of reaction BaBr2:2H2O
+# Enthalpy of formation: -1366.1 kJ/mol
+ -analytic -1.5506e+001 -1.6281e-002 -8.5727e+002 1.0296e+001 -1.4552e+001
+# -Range: 0-200
+
+BaCl2
+ BaCl2 = + 1.0000 Ba++ + 2.0000 Cl-
+ log_k 2.2707
+ -delta_H -13.1563 kJ/mol # Calculated enthalpy of reaction BaCl2
+# Enthalpy of formation: -858.647 kJ/mol
+ -analytic -2.0393e+002 -7.8925e-002 4.8846e+003 8.6204e+001 7.6280e+001
+# -Range: 0-300
+
+BaCl2:2H2O
+ BaCl2:2H2O = + 1.0000 Ba++ + 2.0000 Cl- + 2.0000 H2O
+ log_k 0.2459
+ -delta_H 16.558 kJ/mol # Calculated enthalpy of reaction BaCl2:2H2O
+# Enthalpy of formation: -1460.04 kJ/mol
+ -analytic -2.0350e+002 -7.3577e-002 3.7914e+003 8.6051e+001 5.9221e+001
+# -Range: 0-300
+
+BaCl2:H2O
+ BaCl2:H2O = + 1.0000 Ba++ + 1.0000 H2O + 2.0000 Cl-
+ log_k 0.8606
+ -delta_H 2.89433 kJ/mol # Calculated enthalpy of reaction BaCl2:H2O
+# Enthalpy of formation: -1160.54 kJ/mol
+ -analytic -1.9572e+002 -7.3938e-002 4.0553e+003 8.2842e+001 6.3336e+001
+# -Range: 0-300
+
+BaCrO4
+ BaCrO4 = + 1.0000 Ba++ + 1.0000 CrO4--
+ log_k -9.9322
+ -delta_H 25.9115 kJ/mol # Calculated enthalpy of reaction BaCrO4
+# Enthalpy of formation: -345.293 kcal/mol
+ -analytic 2.3142e+001 -1.6617e-002 -3.6883e+003 -6.3687e+000 -6.2640e+001
+# -Range: 0-200
+
+BaHPO4
+ BaHPO4 = + 1.0000 Ba++ + 1.0000 HPO4--
+ log_k -7.4000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction BaHPO4
+# Enthalpy of formation: 0 kcal/mol
+
+BaI2
+ BaI2 = + 1.0000 Ba++ + 2.0000 I-
+ log_k 11.0759
+ -delta_H -46.0408 kJ/mol # Calculated enthalpy of reaction BaI2
+# Enthalpy of formation: -605.408 kJ/mol
+ -analytic -1.7511e+002 -7.2206e-002 5.8696e+003 7.5974e+001 9.1641e+001
+# -Range: 0-300
+
+BaMnO4
+ BaMnO4 = + 1.0000 Ba++ + 1.0000 MnO4--
+ log_k -10.0900
+ -delta_H 0 # Not possible to calculate enthalpy of reaction BaMnO4
+# Enthalpy of formation: 0 kcal/mol
+
+BaO
+ BaO +2.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O
+ log_k 47.8036
+ -delta_H -270.184 kJ/mol # Calculated enthalpy of reaction BaO
+# Enthalpy of formation: -553.298 kJ/mol
+ -analytic -7.3273e+001 -1.7149e-002 1.6811e+004 2.8560e+001 -7.7510e+004
+# -Range: 0-300
+
+BaS
+ BaS +1.0000 H+ = + 1.0000 Ba++ + 1.0000 HS-
+ log_k 16.2606
+ -delta_H -92.9004 kJ/mol # Calculated enthalpy of reaction BaS
+# Enthalpy of formation: -460.852 kJ/mol
+ -analytic -1.1819e+002 -4.3420e-002 7.4296e+003 4.9489e+001 1.1597e+002
+# -Range: 0-300
+
+BaSeO3
+ BaSeO3 = + 1.0000 Ba++ + 1.0000 SeO3--
+ log_k -6.5615
+ -delta_H -5.5658 kJ/mol # Calculated enthalpy of reaction BaSeO3
+# Enthalpy of formation: -1041.27 kJ/mol
+ -analytic 2.9742e+001 -1.7073e-002 -2.4532e+003 -9.2936e+000 -4.1669e+001
+# -Range: 0-200
+
+BaSeO4
+ BaSeO4 = + 1.0000 Ba++ + 1.0000 SeO4--
+ log_k -7.4468
+ -delta_H 8.9782 kJ/mol # Calculated enthalpy of reaction BaSeO4
+# Enthalpy of formation: -1145.77 kJ/mol
+ -analytic 2.4274e+001 -1.6289e-002 -2.8520e+003 -6.9949e+000 -4.8439e+001
+# -Range: 0-200
+
+BaSiF6
+ BaSiF6 +2.0000 H2O = + 1.0000 Ba++ + 1.0000 SiO2 + 4.0000 H+ + 6.0000 F-
+ log_k -32.1771
+ -delta_H 95.2555 kJ/mol # Calculated enthalpy of reaction BaSiF6
+# Enthalpy of formation: -2951.01 kJ/mol
+ -analytic -6.4766e+000 -3.8410e-002 0.0000e+000 0.0000e+000 -1.2701e+006
+# -Range: 0-200
+
+BaU2O7
+ BaU2O7 +6.0000 H+ = + 1.0000 Ba++ + 2.0000 UO2++ + 3.0000 H2O
+ log_k 21.9576
+ -delta_H -195.959 kJ/mol # Calculated enthalpy of reaction BaU2O7
+# Enthalpy of formation: -3237.2 kJ/mol
+ -analytic -1.2254e+002 -1.0941e-002 1.4452e+004 4.0125e+001 2.4546e+002
+# -Range: 0-200
+
+BaUO4
+ BaUO4 +4.0000 H+ = + 1.0000 Ba++ + 1.0000 UO2++ + 2.0000 H2O
+ log_k 18.2007
+ -delta_H -134.521 kJ/mol # Calculated enthalpy of reaction BaUO4
+# Enthalpy of formation: -1993.8 kJ/mol
+ -analytic -6.7113e+001 -1.6340e-002 8.7592e+003 2.4571e+001 1.3670e+002
+# -Range: 0-300
+
+BaZrO3
+ BaZrO3 +4.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O + 1.0000 Zr(OH)2++
+ log_k -94.4716
+ -delta_H 505.159 kJ/mol # Calculated enthalpy of reaction BaZrO3
+# Enthalpy of formation: -578.27 kcal/mol
+ -analytic -5.3606e+001 -1.0096e-002 -2.4894e+004 1.8446e+001 -4.2271e+002
+# -Range: 0-200
+
+Baddeleyite
+ ZrO2 +2.0000 H+ = + 1.0000 Zr(OH)2++
+ log_k -7.9405
+ -delta_H 9.72007 kJ/mol # Calculated enthalpy of reaction Baddeleyite
+# Enthalpy of formation: -1100.56 kJ/mol
+ -analytic -2.5188e-001 -4.6374e-003 -1.0635e+003 -1.1055e+000 -1.6595e+001
+# -Range: 0-300
+
+Barite
+ BaSO4 = + 1.0000 Ba++ + 1.0000 SO4--
+ log_k -9.9711
+ -delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite
+# Enthalpy of formation: -352.1 kcal/mol
+ -analytic -1.8747e+002 -7.5521e-002 2.0790e+003 7.7998e+001 3.2497e+001
+# -Range: 0-300
+
+Barytocalcite
+ BaCa(CO3)2 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 Ca++ + 2.0000 HCO3-
+ log_k 2.7420
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Barytocalcite
+# Enthalpy of formation: 0 kcal/mol
+
+Bassanite
+ CaSO4:0.5H2O = + 0.5000 H2O + 1.0000 Ca++ + 1.0000 SO4--
+ log_k -3.6615
+ -delta_H -18.711 kJ/mol # Calculated enthalpy of reaction Bassanite
+# Enthalpy of formation: -1576.89 kJ/mol
+ -analytic -2.2010e+002 -8.0230e-002 5.5092e+003 8.9651e+001 8.6031e+001
+# -Range: 0-300
+
+Bassetite
+ Fe(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Fe++ + 2.0000 HPO4-- + 2.0000 UO2++
+ log_k -17.7240
+ -delta_H -114.841 kJ/mol # Calculated enthalpy of reaction Bassetite
+# Enthalpy of formation: -1099.33 kcal/mol
+ -analytic -5.7788e+001 -4.5400e-002 4.0119e+003 1.6216e+001 6.8147e+001
+# -Range: 0-200
+
+Be
+ Be +2.0000 H+ +0.5000 O2 = + 1.0000 Be++ + 1.0000 H2O
+ log_k 104.2077
+ -delta_H -662.608 kJ/mol # Calculated enthalpy of reaction Be
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -9.3960e+001 -2.4749e-002 3.6714e+004 3.3295e+001 5.7291e+002
+# -Range: 0-300
+
+Be13U
+ Be13U +30.0000 H+ +7.5000 O2 = + 1.0000 U++++ + 13.0000 Be++ + 15.0000 H2O
+ log_k 1504.5350
+ -delta_H -9601.04 kJ/mol # Calculated enthalpy of reaction Be13U
+# Enthalpy of formation: -163.6 kJ/mol
+ -analytic -1.2388e+003 -3.2848e-001 5.2816e+005 4.3222e+002 8.2419e+003
+# -Range: 0-300
+
+Beidellite-Ca
+ Ca.165Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Ca++ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O
+ log_k 5.5914
+ -delta_H -162.403 kJ/mol # Calculated enthalpy of reaction Beidellite-Ca
+# Enthalpy of formation: -1370.66 kcal/mol
+ -analytic 2.3887e+001 4.4178e-003 1.5296e+004 -2.2343e+001 -1.4025e+006
+# -Range: 0-300
+
+Beidellite-Cs
+ Cs.33Si3.67Al2.33O10(OH)2 +7.3200 H+ = + 0.3300 Cs+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O
+ log_k 5.1541
+ -delta_H -149.851 kJ/mol # Calculated enthalpy of reaction Beidellite-Cs
+# Enthalpy of formation: -1372.59 kcal/mol
+ -analytic 2.1244e+001 2.1705e-003 1.4504e+004 -2.0250e+001 -1.3712e+006
+# -Range: 0-300
+
+Beidellite-H
+ H.33Al2.33Si3.67O10(OH)2 +6.9900 H+ = + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O
+ log_k 4.6335
+ -delta_H -154.65 kJ/mol # Calculated enthalpy of reaction Beidellite-H
+# Enthalpy of formation: -1351.1 kcal/mol
+ -analytic 5.4070e+000 3.4064e-003 1.6284e+004 -1.6028e+001 -1.5014e+006
+# -Range: 0-300
+
+Beidellite-K
+ K.33Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 K+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O
+ log_k 5.3088
+ -delta_H -150.834 kJ/mol # Calculated enthalpy of reaction Beidellite-K
+# Enthalpy of formation: -1371.9 kcal/mol
+ -analytic 1.0792e+001 3.4419e-003 1.5760e+004 -1.7333e+001 -1.4779e+006
+# -Range: 0-300
+
+Beidellite-Mg
+ Mg.165Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Mg++ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O
+ log_k 5.5537
+ -delta_H -165.455 kJ/mol # Calculated enthalpy of reaction Beidellite-Mg
+# Enthalpy of formation: -1366.89 kcal/mol
+ -analytic 1.3375e+001 3.0420e-003 1.5947e+004 -1.8728e+001 -1.4242e+006
+# -Range: 0-300
+
+Beidellite-Na
+ Na.33Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Na+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O
+ log_k 5.6473
+ -delta_H -155.846 kJ/mol # Calculated enthalpy of reaction Beidellite-Na
+# Enthalpy of formation: -1369.76 kcal/mol
+ -analytic 1.1504e+001 3.9871e-003 1.5818e+004 -1.7762e+001 -1.4485e+006
+# -Range: 0-300
+
+Berlinite
+ AlPO4 +1.0000 H+ = + 1.0000 Al+++ + 1.0000 HPO4--
+ log_k -7.2087
+ -delta_H -96.6313 kJ/mol # Calculated enthalpy of reaction Berlinite
+# Enthalpy of formation: -1733.85 kJ/mol
+ -analytic -2.8134e+002 -9.9933e-002 1.0308e+004 1.0883e+002 1.6094e+002
+# -Range: 0-300
+
+Berndtite
+ SnS2 = + 1.0000 S2-- + 1.0000 Sn++
+ log_k -34.5393
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Berndtite
+# Enthalpy of formation: -36.7 kcal/mol
+ -analytic -2.0311e+002 -7.6462e-002 -4.9879e+003 8.4082e+001 -7.7772e+001
+# -Range: 0-300
+
+Bieberite
+ CoSO4:7H2O = + 1.0000 Co++ + 1.0000 SO4-- + 7.0000 H2O
+ log_k -2.5051
+ -delta_H 11.3885 kJ/mol # Calculated enthalpy of reaction Bieberite
+# Enthalpy of formation: -2980.02 kJ/mol
+ -analytic -2.6405e+002 -7.2497e-002 6.6673e+003 1.0538e+002 1.0411e+002
+# -Range: 0-300
+
+Birnessite
+ Mn8O14:5H2O +4.0000 H+ = + 3.0000 MnO4-- + 5.0000 Mn++ + 7.0000 H2O
+ log_k -85.5463
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Birnessite
+# Enthalpy of formation: 0 kcal/mol
+
+Bischofite
+ MgCl2:6H2O = + 1.0000 Mg++ + 2.0000 Cl- + 6.0000 H2O
+ log_k 4.3923
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Bischofite
+# Enthalpy of formation: 0 kcal/mol
+
+Bixbyite
+ Mn2O3 +6.0000 H+ = + 2.0000 Mn+++ + 3.0000 H2O
+ log_k -0.9655
+ -delta_H -190.545 kJ/mol # Calculated enthalpy of reaction Bixbyite
+# Enthalpy of formation: -958.971 kJ/mol
+ -analytic -1.1600e+002 -2.8056e-003 1.3418e+004 2.8639e+001 2.0941e+002
+# -Range: 0-300
+
+Bloedite
+ Na2Mg(SO4)2:4H2O = + 1.0000 Mg++ + 2.0000 Na+ + 2.0000 SO4-- + 4.0000 H2O
+ log_k -2.4777
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite
+# Enthalpy of formation: 0 kcal/mol
+
+Boehmite
+ AlO2H +3.0000 H+ = + 1.0000 Al+++ + 2.0000 H2O
+ log_k 7.5642
+ -delta_H -113.282 kJ/mol # Calculated enthalpy of reaction Boehmite
+# Enthalpy of formation: -238.24 kcal/mol
+ -analytic -1.2196e+002 -3.1138e-002 8.8643e+003 4.4075e+001 1.3835e+002
+# -Range: 0-300
+
+Boltwoodite
+ K(H3O)(UO2)SiO4 +3.0000 H+ = + 1.0000 K+ + 1.0000 SiO2 + 1.0000 UO2++ + 3.0000 H2O
+ log_k 14.8857
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite
+# Enthalpy of formation: 0 kcal/mol
+
+Boltwoodite-Na
+ Na.7K.3(H3O)(UO2)SiO4:H2O +3.0000 H+ = + 0.3000 K+ + 0.7000 Na+ + 1.0000 SiO2 + 1.0000 UO2++ + 4.0000 H2O
+ log_k 14.5834
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite-Na
+# Enthalpy of formation: 0 kcal/mol
+
+Borax
+ Na2(B4O5(OH)4):8H2O +2.0000 H+ = + 2.0000 Na+ + 4.0000 B(OH)3 + 5.0000 H2O
+ log_k 12.0395
+ -delta_H 80.5145 kJ/mol # Calculated enthalpy of reaction Borax
+# Enthalpy of formation: -6288.44 kJ/mol
+ -analytic 7.8374e+001 1.9328e-002 -5.3279e+003 -2.1914e+001 -8.3160e+001
+# -Range: 0-300
+
+Boric_acid
+ B(OH)3 = + 1.0000 B(OH)3
+ log_k -0.1583
+ -delta_H 20.2651 kJ/mol # Calculated enthalpy of reaction Boric_acid
+# Enthalpy of formation: -1094.8 kJ/mol
+ -analytic 3.9122e+001 6.4058e-003 -2.2525e+003 -1.3592e+001 -3.5160e+001
+# -Range: 0-300
+
+Bornite
+ Cu5FeS4 +4.0000 H+ = + 1.0000 Cu++ + 1.0000 Fe++ + 4.0000 Cu+ + 4.0000 HS-
+ log_k -102.4369
+ -delta_H 530.113 kJ/mol # Calculated enthalpy of reaction Bornite
+# Enthalpy of formation: -79.922 kcal/mol
+ -analytic -7.0495e+002 -2.0082e-001 -9.1376e+003 2.8004e+002 -1.4238e+002
+# -Range: 0-300
+
+Brezinaite
+ Cr3S4 +4.0000 H+ = + 1.0000 Cr++ + 2.0000 Cr+++ + 4.0000 HS-
+ log_k 2.7883
+ -delta_H -216.731 kJ/mol # Calculated enthalpy of reaction Brezinaite
+# Enthalpy of formation: -111.9 kcal/mol
+ -analytic -7.0528e+001 -3.6568e-002 1.0598e+004 1.9665e+001 1.8000e+002
+# -Range: 0-200
+
+Brochantite
+ Cu4(SO4)(OH)6 +6.0000 H+ = + 1.0000 SO4-- + 4.0000 Cu++ + 6.0000 H2O
+ log_k 15.4363
+ -delta_H -163.158 kJ/mol # Calculated enthalpy of reaction Brochantite
+# Enthalpy of formation: -2198.72 kJ/mol
+ -analytic -2.3609e+002 -3.9046e-002 1.5970e+004 8.4701e+001 2.7127e+002
+# -Range: 0-200
+
+Bromellite
+ BeO +2.0000 H+ = + 1.0000 Be++ + 1.0000 H2O
+ log_k 1.1309
+ -delta_H -59.2743 kJ/mol # Calculated enthalpy of reaction Bromellite
+# Enthalpy of formation: -609.4 kJ/mol
+ -analytic 1.4790e+002 -4.6004e-001 -3.2577e+004 4.0273e+001 -5.0837e+002
+# -Range: 0-300
+
+Brucite
+ Mg(OH)2 +2.0000 H+ = + 1.0000 Mg++ + 2.0000 H2O
+ log_k 16.2980
+ -delta_H -111.34 kJ/mol # Calculated enthalpy of reaction Brucite
+# Enthalpy of formation: -221.39 kcal/mol
+ -analytic -1.0280e+002 -1.9759e-002 9.0180e+003 3.8282e+001 1.4075e+002
+# -Range: 0-300
+
+Brushite
+ CaHPO4:2H2O = + 1.0000 Ca++ + 1.0000 HPO4-- + 2.0000 H2O
+ log_k 6.5500
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Brushite
+# Enthalpy of formation: 0 kcal/mol
+
+Bunsenite
+ NiO +2.0000 H+ = + 1.0000 H2O + 1.0000 Ni++
+ log_k 12.4719
+ -delta_H -100.069 kJ/mol # Calculated enthalpy of reaction Bunsenite
+# Enthalpy of formation: -57.3 kcal/mol
+ -analytic -8.1664e+001 -1.9796e-002 7.4064e+003 3.0385e+001 1.1559e+002
+# -Range: 0-300
+
+Burkeite
+ Na6CO3(SO4)2 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 SO4-- + 6.0000 Na+
+ log_k 9.4866
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Burkeite
+# Enthalpy of formation: 0 kcal/mol
+
+C
+ C +1.0000 H2O +1.0000 O2 = + 1.0000 H+ + 1.0000 HCO3-
+ log_k 64.1735
+ -delta_H -391.961 kJ/mol # Calculated enthalpy of reaction C
+# Enthalpy of formation: 0 kcal/mol
+ -analytic -3.5556e+001 -3.3691e-002 1.9774e+004 1.7548e+001 3.0856e+002
+# -Range: 0-300
+
+Ca
+ Ca +2.0000 H+ +0.5000 O2 = + 1.0000 Ca++ + 1.0000 H2O
+ log_k 139.8465
+ -delta_H -822.855 kJ/mol # Calculated enthalpy of reaction Ca
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -1.1328e+002 -2.6554e-002 4.7638e+004 4.1989e+001 -2.3545e+005
+# -Range: 0-300
+
+Ca-Al_Pyroxene
+ CaAl2SiO6 +8.0000 H+ = + 1.0000 Ca++ + 1.0000 SiO2 + 2.0000 Al+++ + 4.0000 H2O
+ log_k 35.9759
+ -delta_H -361.548 kJ/mol # Calculated enthalpy of reaction Ca-Al_Pyroxene
+# Enthalpy of formation: -783.793 kcal/mol
+ -analytic -1.4664e+002 -5.0409e-002 2.1045e+004 5.1318e+001 3.2843e+002
+# -Range: 0-300
+
+Ca2Al2O5:8H2O
+ Ca2Al2O5:8H2O +10.0000 H+ = + 2.0000 Al+++ + 2.0000 Ca++ + 13.0000 H2O
+ log_k 59.5687
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Al2O5:8H2O
+# Enthalpy of formation: 0 kcal/mol
+
+Ca2Cl2(OH)2:H2O
+ Ca2Cl2(OH)2:H2O +2.0000 H+ = + 2.0000 Ca++ + 2.0000 Cl- + 3.0000 H2O
+ log_k 26.2901
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Cl2(OH)2:H2O
+# Enthalpy of formation: 0 kcal/mol
+
+Ca2V2O7
+ Ca2V2O7 +1.0000 H2O = + 2.0000 Ca++ + 2.0000 H+ + 2.0000 VO4---
+ log_k -39.7129
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2V2O7
+# Enthalpy of formation: -3083.46 kJ/mol
+
+Ca3(AsO4)2
+ Ca3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Ca++
+ log_k 17.8160
+ -delta_H -149.956 kJ/mol # Calculated enthalpy of reaction Ca3(AsO4)2
+# Enthalpy of formation: -3298.41 kJ/mol
+ -analytic -1.4011e+002 -4.2945e-002 1.0981e+004 5.4107e+001 1.8652e+002
+# -Range: 0-200
+
+Ca3Al2O6
+ Ca3Al2O6 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 6.0000 H2O
+ log_k 113.0460
+ -delta_H -833.336 kJ/mol # Calculated enthalpy of reaction Ca3Al2O6
+# Enthalpy of formation: -857.492 kcal/mol
+ -analytic -2.7163e+002 -5.2897e-002 5.0815e+004 9.2946e+001 8.6300e+002
+# -Range: 0-200
+
+Ca3V2O8
+ Ca3V2O8 = + 2.0000 VO4--- + 3.0000 Ca++
+ log_k -18.3234
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ca3V2O8
+# Enthalpy of formation: -3778.1 kJ/mol
+
+Ca4Al2Fe2O10
+ Ca4Al2Fe2O10 +20.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe+++ + 4.0000 Ca++ + 10.0000 H2O
+ log_k 140.5050
+ -delta_H -1139.86 kJ/mol # Calculated enthalpy of reaction Ca4Al2Fe2O10
+# Enthalpy of formation: -1211 kcal/mol
+ -analytic -4.1808e+002 -8.2787e-002 7.0288e+004 1.4043e+002 1.1937e+003
+# -Range: 0-200
+
+Ca4Al2O7:13H2O
+ Ca4Al2O7:13H2O +14.0000 H+ = + 2.0000 Al+++ + 4.0000 Ca++ + 20.0000 H2O
+ log_k 107.2537
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:13H2O
+# Enthalpy of formation: 0 kcal/mol
+
+Ca4Al2O7:19H2O
+ Ca4Al2O7:19H2O +14.0000 H+ = + 2.0000 Al+++ + 4.0000 Ca++ + 26.0000 H2O
+ log_k 103.6812
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:19H2O
+# Enthalpy of formation: 0 kcal/mol
+
+Ca4Cl2(OH)6:13H2O
+ Ca4Cl2(OH)6:13H2O +6.0000 H+ = + 2.0000 Cl- + 4.0000 Ca++ + 19.0000 H2O
+ log_k 68.3283
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Cl2(OH)6:13H2O
+# Enthalpy of formation: 0 kcal/mol
+
+CaAl2O4
+ CaAl2O4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 H2O
+ log_k 46.9541
+ -delta_H -436.952 kJ/mol # Calculated enthalpy of reaction CaAl2O4
+# Enthalpy of formation: -555.996 kcal/mol
+ -analytic -3.0378e+002 -7.9356e-002 3.0096e+004 1.1049e+002 4.6971e+002
+# -Range: 0-300
+
+CaAl2O4:10H2O
+ CaAl2O4:10H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 14.0000 H2O
+ log_k 37.9946
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CaAl2O4:10H2O
+# Enthalpy of formation: 0 kcal/mol
+
+CaAl4O7
+ CaAl4O7 +14.0000 H+ = + 1.0000 Ca++ + 4.0000 Al+++ + 7.0000 H2O
+ log_k 68.6138
+ -delta_H -718.464 kJ/mol # Calculated enthalpy of reaction CaAl4O7
+# Enthalpy of formation: -951.026 kcal/mol
+ -analytic -3.1044e+002 -6.7078e-002 4.4566e+004 1.0085e+002 7.5689e+002
+# -Range: 0-200
+
+CaSO4:0.5H2O(beta)
+ CaSO4:0.5H2O = + 0.5000 H2O + 1.0000 Ca++ + 1.0000 SO4--
+ log_k -3.4934
+ -delta_H -20.804 kJ/mol # Calculated enthalpy of reaction CaSO4:0.5H2O(beta)
+# Enthalpy of formation: -1574.8 kJ/mol
+ -analytic -2.3054e+002 -8.2832e-002 5.9132e+003 9.3705e+001 9.2338e+001
+# -Range: 0-300
+
+CaSeO3:2H2O
+ CaSeO3:2H2O = + 1.0000 Ca++ + 1.0000 SeO3-- + 2.0000 H2O
+ log_k -4.6213
+ -delta_H -14.1963 kJ/mol # Calculated enthalpy of reaction CaSeO3:2H2O
+# Enthalpy of formation: -384.741 kcal/mol
+ -analytic -4.1771e+001 -2.0735e-002 9.7870e+002 1.6180e+001 1.6634e+001
+# -Range: 0-200
+
+CaSeO4
+ CaSeO4 = + 1.0000 Ca++ + 1.0000 SeO4--
+ log_k -3.0900
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CaSeO4
+# Enthalpy of formation: 0 kcal/mol
+
+CaUO4
+ CaUO4 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 UO2++ + 2.0000 H2O
+ log_k 15.9420
+ -delta_H -131.46 kJ/mol # Calculated enthalpy of reaction CaUO4
+# Enthalpy of formation: -2002.3 kJ/mol
+ -analytic -8.7902e+001 -1.9810e-002 9.2354e+003 3.1832e+001 1.4414e+002
+# -Range: 0-300
+
+CaV2O6
+ CaV2O6 +2.0000 H2O = + 1.0000 Ca++ + 2.0000 VO4--- + 4.0000 H+
+ log_k -51.3617
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CaV2O6
+# Enthalpy of formation: -2329.34 kJ/mol
+
+CaZrO3
+ CaZrO3 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 Zr(OH)2++
+ log_k -148.5015
+ -delta_H 801.282 kJ/mol # Calculated enthalpy of reaction CaZrO3
+# Enthalpy of formation: -650.345 kcal/mol
+ -analytic -7.7908e+001 -1.4388e-002 -3.9635e+004 2.6932e+001 -6.7303e+002
+# -Range: 0-200
+
+Cadmoselite
+ CdSe = + 1.0000 Cd++ + 1.0000 Se--
+ log_k -33.8428
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cadmoselite
+# Enthalpy of formation: -34.6 kcal/mol
+ -analytic -5.3432e+001 -1.3973e-002 -5.8989e+003 1.7591e+001 -9.2031e+001
+# -Range: 0-300
+
+Calcite
+ CaCO3 +1.0000 H+ = + 1.0000 Ca++ + 1.0000 HCO3-
+ log_k 1.8487
+ -delta_H -25.7149 kJ/mol # Calculated enthalpy of reaction Calcite
+# Enthalpy of formation: -288.552 kcal/mol
+ -analytic -1.4978e+002 -4.8370e-002 4.8974e+003 6.0458e+001 7.6464e+001
+# -Range: 0-300
+
+Calomel
+ Hg2Cl2 = + 1.0000 Hg2++ + 2.0000 Cl-
+ log_k -17.8241
+ -delta_H 98.0267 kJ/mol # Calculated enthalpy of reaction Calomel
+# Enthalpy of formation: -265.37 kJ/mol
+ -analytic -4.8868e+001 -2.5540e-002 -2.8439e+003 1.9475e+001 -4.8277e+001
+# -Range: 0-200
+
+Carnallite
+ KMgCl3:6H2O = + 1.0000 K+ + 1.0000 Mg++ + 3.0000 Cl- + 6.0000 H2O
+ log_k 4.2721
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Carnallite
+# Enthalpy of formation: 0 kcal/mol
+
+Carnotite
+ K2(UO2)2(VO4)2 = + 2.0000 K+ + 2.0000 UO2++ + 2.0000 VO4---
+ log_k -56.3811
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Carnotite
+# Enthalpy of formation: -1173.9 kJ/mol
+
+Cassiterite
+ SnO2 +2.0000 H+ = + 0.5000 O2 + 1.0000 H2O + 1.0000 Sn++
+ log_k -46.1203
+ -delta_H 280.048 kJ/mol # Calculated enthalpy of reaction Cassiterite
+# Enthalpy of formation: -138.8 kcal/mol
+ -analytic -8.9264e+001 -1.5743e-002 -1.1497e+004 3.4917e+001 -1.7937e+002
+# -Range: 0-300
+
+Cattierite
+ CoS2 = + 1.0000 Co++ + 1.0000 S2--
+ log_k -29.9067
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cattierite
+# Enthalpy of formation: -36.589 kcal/mol
+ -analytic -2.1970e+002 -7.8585e-002 -1.9592e+003 8.8809e+001 -3.0507e+001
+# -Range: 0-300
+
+Cd
+ Cd +2.0000 H+ +0.5000 O2 = + 1.0000 Cd++ + 1.0000 H2O
+ log_k 56.6062
+ -delta_H -355.669 kJ/mol # Calculated enthalpy of reaction Cd
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -7.2027e+001 -2.0250e-002 2.0474e+004 2.6814e+001 -3.2348e+004
+# -Range: 0-300
+
+Cd(BO2)2
+ Cd(BO2)2 +2.0000 H+ +2.0000 H2O = + 1.0000 Cd++ + 2.0000 B(OH)3
+ log_k 9.8299
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(BO2)2
+# Enthalpy of formation: 0 kcal/mol
+
+Cd(IO3)2
+ Cd(IO3)2 = + 1.0000 Cd++ + 2.0000 IO3-
+ log_k -7.5848
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(IO3)2
+# Enthalpy of formation: 0 kcal/mol
+
+Cd(OH)2
+ Cd(OH)2 +2.0000 H+ = + 1.0000 Cd++ + 2.0000 H2O
+ log_k 13.7382
+ -delta_H -87.0244 kJ/mol # Calculated enthalpy of reaction Cd(OH)2
+# Enthalpy of formation: -560.55 kJ/mol
+ -analytic -7.7001e+001 -6.9251e-003 7.4684e+003 2.7380e+001 1.2685e+002
+# -Range: 0-200
+
+Cd(OH)Cl
+ Cd(OH)Cl +1.0000 H+ = + 1.0000 Cd++ + 1.0000 Cl- + 1.0000 H2O
+ log_k 3.5435
+ -delta_H -30.3888 kJ/mol # Calculated enthalpy of reaction Cd(OH)Cl
+# Enthalpy of formation: -498.427 kJ/mol
+ -analytic -4.5477e+001 -1.5809e-002 2.5333e+003 1.8279e+001 4.3035e+001
+# -Range: 0-200
+
+Cd3(AsO4)2
+ Cd3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Cd++
+ log_k 4.0625
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(AsO4)2
+# Enthalpy of formation: 0 kcal/mol
+
+Cd3(PO4)2
+ Cd3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cd++
+ log_k -7.8943
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(PO4)2
+# Enthalpy of formation: 0 kcal/mol
+
+Cd3(SO4)(OH)4
+ Cd3(SO4)(OH)4 +4.0000 H+ = + 1.0000 SO4-- + 3.0000 Cd++ + 4.0000 H2O
+ log_k 22.5735
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)(OH)4
+# Enthalpy of formation: 0 kcal/mol
+
+Cd3(SO4)2(OH)2
+ Cd3(SO4)2(OH)2 +2.0000 H+ = + 2.0000 H2O + 2.0000 SO4-- + 3.0000 Cd++
+ log_k 6.7180
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)2(OH)2
+# Enthalpy of formation: 0 kcal/mol
+
+CdBr2
+ CdBr2 = + 1.0000 Cd++ + 2.0000 Br-
+ log_k -1.8470
+ -delta_H -2.67548 kJ/mol # Calculated enthalpy of reaction CdBr2
+# Enthalpy of formation: -316.229 kJ/mol
+ -analytic 1.3056e+000 -2.0628e-002 -1.3318e+003 3.0126e+000 -2.2616e+001
+# -Range: 0-200
+
+CdBr2:4H2O
+ CdBr2:4H2O = + 1.0000 Cd++ + 2.0000 Br- + 4.0000 H2O
+ log_k -2.3378
+ -delta_H 30.2812 kJ/mol # Calculated enthalpy of reaction CdBr2:4H2O
+# Enthalpy of formation: -1492.54 kJ/mol
+ -analytic -1.0038e+002 -2.1045e-002 1.6896e+003 3.9864e+001 2.8726e+001
+# -Range: 0-200
+
+CdCl2
+ CdCl2 = + 1.0000 Cd++ + 2.0000 Cl-
+ log_k -0.6474
+ -delta_H -18.5391 kJ/mol # Calculated enthalpy of reaction CdCl2
+# Enthalpy of formation: -391.518 kJ/mol
+ -analytic -1.5230e+001 -2.4574e-002 -8.1017e+001 8.9599e+000 -1.3702e+000
+# -Range: 0-200
+
+CdCl2(NH3)2
+ CdCl2(NH3)2 = + 1.0000 Cd++ + 2.0000 Cl- + 2.0000 NH3
+ log_k -8.7864
+ -delta_H 63.534 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)2
+# Enthalpy of formation: -636.265 kJ/mol
+ -analytic -5.5283e+001 -2.1791e-002 -2.1150e+003 2.4279e+001 -3.5896e+001
+# -Range: 0-200
+
+CdCl2(NH3)4
+ CdCl2(NH3)4 = + 1.0000 Cd++ + 2.0000 Cl- + 4.0000 NH3
+ log_k -6.8044
+ -delta_H 81.7931 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)4
+# Enthalpy of formation: -817.198 kJ/mol
+ -analytic -9.5682e+001 -1.8853e-002 -8.3875e+002 3.9322e+001 -1.4210e+001
+# -Range: 0-200
+
+CdCl2(NH3)6
+ CdCl2(NH3)6 = + 1.0000 Cd++ + 2.0000 Cl- + 6.0000 NH3
+ log_k -4.7524
+ -delta_H 97.2971 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)6
+# Enthalpy of formation: -995.376 kJ/mol
+ -analytic -1.3662e+002 -1.5941e-002 5.8572e+002 5.4415e+001 9.9937e+000
+# -Range: 0-200
+
+CdCl2:H2O
+ CdCl2:H2O = + 1.0000 Cd++ + 1.0000 H2O + 2.0000 Cl-
+ log_k -1.6747
+ -delta_H -7.44943 kJ/mol # Calculated enthalpy of reaction CdCl2:H2O
+# Enthalpy of formation: -688.446 kJ/mol
+ -analytic -4.1097e+001 -2.4685e-002 5.2687e+002 1.8188e+001 8.9615e+000
+# -Range: 0-200
+
+CdCr2O4
+ CdCr2O4 +8.0000 H+ = + 1.0000 Cd++ + 2.0000 Cr+++ + 4.0000 H2O
+ log_k 14.9969
+ -delta_H -255.676 kJ/mol # Calculated enthalpy of reaction CdCr2O4
+# Enthalpy of formation: -344.3 kcal/mol
+ -analytic -1.7446e+002 -9.1086e-003 1.9223e+004 5.1605e+001 3.2650e+002
+# -Range: 0-200
+
+CdF2
+ CdF2 = + 1.0000 Cd++ + 2.0000 F-
+ log_k -1.1464
+ -delta_H -46.064 kJ/mol # Calculated enthalpy of reaction CdF2
+# Enthalpy of formation: -700.529 kJ/mol
+ -analytic -3.0654e+001 -2.4790e-002 1.7893e+003 1.2482e+001 3.0395e+001
+# -Range: 0-200
+
+CdI2
+ CdI2 = + 1.0000 Cd++ + 2.0000 I-
+ log_k -3.4825
+ -delta_H 13.7164 kJ/mol # Calculated enthalpy of reaction CdI2
+# Enthalpy of formation: -203.419 kJ/mol
+ -analytic -1.5446e+001 -2.4758e-002 -1.6422e+003 1.0041e+001 -2.7882e+001
+# -Range: 0-200
+
+CdS
+ CdS +1.0000 H+ = + 1.0000 Cd++ + 1.0000 HS-
+ log_k -15.9095
+ -delta_H 70.1448 kJ/mol # Calculated enthalpy of reaction CdS
+# Enthalpy of formation: -162.151 kJ/mol
+ -analytic -2.9492e+001 -1.5181e-002 -3.4695e+003 1.2019e+001 -5.8907e+001
+# -Range: 0-200
+
+CdSO4
+ CdSO4 = + 1.0000 Cd++ + 1.0000 SO4--
+ log_k -0.1061
+ -delta_H -52.1304 kJ/mol # Calculated enthalpy of reaction CdSO4
+# Enthalpy of formation: -933.369 kJ/mol
+ -analytic 7.7104e+000 -1.7161e-002 8.7067e+002 -2.2763e+000 1.4783e+001
+# -Range: 0-200
+
+CdSO4:2.667H2O
+ CdSO4:2.667H2O = + 1.0000 Cd++ + 1.0000 SO4-- + 2.6670 H2O
+ log_k -1.8015
+ -delta_H -18.5302 kJ/mol # Calculated enthalpy of reaction CdSO4:2.667H2O
+# Enthalpy of formation: -1729.3 kJ/mol
+ -analytic -5.0331e+001 -1.4983e-002 2.0271e+003 1.8665e+001 3.4440e+001
+# -Range: 0-200
+
+CdSO4:H2O
+ CdSO4:H2O = + 1.0000 Cd++ + 1.0000 H2O + 1.0000 SO4--
+ log_k -1.6529
+ -delta_H -31.6537 kJ/mol # Calculated enthalpy of reaction CdSO4:H2O
+# Enthalpy of formation: -1239.68 kJ/mol
+ -analytic -1.7142e+001 -1.7295e-002 9.9184e+002 6.9943e+000 1.6849e+001
+# -Range: 0-200
+
+CdSeO3
+ CdSeO3 = + 1.0000 Cd++ + 1.0000 SeO3--
+ log_k -8.8086
+ -delta_H -9.92156 kJ/mol # Calculated enthalpy of reaction CdSeO3
+# Enthalpy of formation: -575.169 kJ/mol
+ -analytic 7.1762e+000 -1.8892e-002 -1.4680e+003 -2.1984e+000 -2.4932e+001
+# -Range: 0-200
+
+CdSeO4
+ CdSeO4 = + 1.0000 Cd++ + 1.0000 SeO4--
+ log_k -2.2132
+ -delta_H -41.9836 kJ/mol # Calculated enthalpy of reaction CdSeO4
+# Enthalpy of formation: -633.063 kJ/mol
+ -analytic -4.9901e+000 -1.9755e-002 7.3162e+002 2.5063e+000 1.2426e+001
+# -Range: 0-200
+
+CdSiO3
+ CdSiO3 +2.0000 H+ = + 1.0000 Cd++ + 1.0000 H2O + 1.0000 SiO2
+ log_k 7.5136
+ -delta_H -50.3427 kJ/mol # Calculated enthalpy of reaction CdSiO3
+# Enthalpy of formation: -1189.09 kJ/mol
+ -analytic 2.6419e+002 6.2488e-002 -5.3518e+003 -1.0401e+002 -9.0973e+001
+# -Range: 0-200
+
+Ce
+ Ce +3.0000 H+ +0.7500 O2 = + 1.0000 Ce+++ + 1.5000 H2O
+ log_k 182.9563
+ -delta_H -1120.06 kJ/mol # Calculated enthalpy of reaction Ce
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -5.1017e+001 -2.6149e-002 5.8511e+004 1.8382e+001 9.1302e+002
+# -Range: 0-300
+
+Ce(OH)3
+ Ce(OH)3 +3.0000 H+ = + 1.0000 Ce+++ + 3.0000 H2O
+ log_k 19.8852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3
+# Enthalpy of formation: 0 kcal/mol
+
+Ce(OH)3(am)
+ Ce(OH)3 +3.0000 H+ = + 1.0000 Ce+++ + 3.0000 H2O
+ log_k 21.1852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3(am)
+# Enthalpy of formation: 0 kcal/mol
+
+Ce2(CO3)3:8H2O
+ Ce2(CO3)3:8H2O +3.0000 H+ = + 2.0000 Ce+++ + 3.0000 HCO3- + 8.0000 H2O
+ log_k -4.1136
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(CO3)3:8H2O
+# Enthalpy of formation: 0 kcal/mol
+
+Ce2O3
+ Ce2O3 +6.0000 H+ = + 2.0000 Ce+++ + 3.0000 H2O
+ log_k 62.3000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2O3
+# Enthalpy of formation: 0 kcal/mol
+
+Ce3(PO4)4
+ Ce3(PO4)4 +4.0000 H+ = + 3.0000 Ce++++ + 4.0000 HPO4--
+ log_k -40.8127
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(PO4)4
+# Enthalpy of formation: 0 kcal/mol
+
+CeF3:.5H2O
+ CeF3:.5H2O = + 0.5000 H2O + 1.0000 Ce+++ + 3.0000 F-
+ log_k -18.8000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CeF3:.5H2O
+# Enthalpy of formation: 0 kcal/mol
+
+CeO2
+ CeO2 +4.0000 H+ = + 1.0000 Ce++++ + 2.0000 H2O
+ log_k -8.1600
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CeO2
+# Enthalpy of formation: 0 kcal/mol
+
+CePO4:10H2O
+ CePO4:10H2O +1.0000 H+ = + 1.0000 Ce+++ + 1.0000 HPO4-- + 10.0000 H2O
+ log_k -12.2782
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4:10H2O
+# Enthalpy of formation: 0 kcal/mol
+
+Celadonite
+ KMgAlSi4O10(OH)2 +6.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 1.0000 Mg++ + 4.0000 H2O + 4.0000 SiO2
+ log_k 7.4575
+ -delta_H -74.3957 kJ/mol # Calculated enthalpy of reaction Celadonite
+# Enthalpy of formation: -1394.9 kcal/mol
+ -analytic -3.3097e+001 1.7989e-002 1.8919e+004 -2.1219e+000 -2.0588e+006
+# -Range: 0-300
+
+Celestite
+ SrSO4 = + 1.0000 SO4-- + 1.0000 Sr++
+ log_k -5.6771
+ -delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite
+# Enthalpy of formation: -347.3 kcal/mol
+ -analytic -1.9063e+002 -7.4552e-002 3.9050e+003 7.8416e+001 6.0991e+001
+# -Range: 0-300
+
+Cerussite
+ PbCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Pb++
+ log_k -3.2091
+ -delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite
+# Enthalpy of formation: -168 kcal/mol
+ -analytic -1.2887e+002 -4.4372e-002 2.2336e+003 5.3091e+001 3.4891e+001
+# -Range: 0-300
+
+Chalcanthite
+ CuSO4:5H2O = + 1.0000 Cu++ + 1.0000 SO4-- + 5.0000 H2O
+ log_k -2.6215
+ -delta_H 6.57556 kJ/mol # Calculated enthalpy of reaction Chalcanthite
+# Enthalpy of formation: -2279.68 kJ/mol
+ -analytic -1.1262e+002 -1.5544e-002 3.6176e+003 4.1420e+001 6.1471e+001
+# -Range: 0-200
+
+Chalcedony
+ SiO2 = + 1.0000 SiO2
+ log_k -3.7281
+ -delta_H 31.4093 kJ/mol # Calculated enthalpy of reaction Chalcedony
+# Enthalpy of formation: -217.282 kcal/mol
+ -analytic -9.0068e+000 9.3241e-003 4.0535e+003 -1.0830e+000 -7.5077e+005
+# -Range: 0-300
+
+Chalcocite
+ Cu2S +1.0000 H+ = + 1.0000 HS- + 2.0000 Cu+
+ log_k -34.7342
+ -delta_H 206.748 kJ/mol # Calculated enthalpy of reaction Chalcocite
+# Enthalpy of formation: -19 kcal/mol
+ -analytic -1.3703e+002 -4.0727e-002 -7.1694e+003 5.5963e+001 -1.1183e+002
+# -Range: 0-300
+
+Chalcocyanite
+ CuSO4 = + 1.0000 Cu++ + 1.0000 SO4--
+ log_k 2.9239
+ -delta_H -72.5128 kJ/mol # Calculated enthalpy of reaction Chalcocyanite
+# Enthalpy of formation: -771.4 kJ/mol
+ -analytic 5.8173e+000 -1.6933e-002 2.0097e+003 -1.8583e+000 3.4126e+001
+# -Range: 0-200
+
+Chalcopyrite
+ CuFeS2 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 Fe++ + 2.0000 HS-
+ log_k -32.5638
+ -delta_H 127.206 kJ/mol # Calculated enthalpy of reaction Chalcopyrite
+# Enthalpy of formation: -44.453 kcal/mol
+ -analytic -3.1575e+002 -9.8947e-002 8.3400e+002 1.2522e+002 1.3106e+001
+# -Range: 0-300
+
+Chamosite-7A
+ Fe2Al2SiO5(OH)4 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 2.0000 Fe++ + 7.0000 H2O
+ log_k 32.8416
+ -delta_H -364.213 kJ/mol # Calculated enthalpy of reaction Chamosite-7A
+# Enthalpy of formation: -902.407 kcal/mol
+ -analytic -2.5581e+002 -7.0890e-002 2.4619e+004 9.1789e+001 3.8424e+002
+# -Range: 0-300
+
+Chlorargyrite
+ AgCl = + 1.0000 Ag+ + 1.0000 Cl-
+ log_k -9.7453
+ -delta_H 65.739 kJ/mol # Calculated enthalpy of reaction Chlorargyrite
+# Enthalpy of formation: -30.37 kcal/mol
+ -analytic -9.6834e+001 -3.4624e-002 -1.1820e+003 4.0962e+001 -1.8415e+001
+# -Range: 0-300
+
+Chloromagnesite
+ MgCl2 = + 1.0000 Mg++ + 2.0000 Cl-
+ log_k 21.8604
+ -delta_H -158.802 kJ/mol # Calculated enthalpy of reaction Chloromagnesite
+# Enthalpy of formation: -641.317 kJ/mol
+ -analytic -2.3640e+002 -8.2017e-002 1.3480e+004 9.5963e+001 2.1042e+002
+# -Range: 0-300
+
+Chromite
+ FeCr2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Cr+++ + 4.0000 H2O
+ log_k 15.1685
+ -delta_H -267.755 kJ/mol # Calculated enthalpy of reaction Chromite
+# Enthalpy of formation: -1444.83 kJ/mol
+ -analytic -1.9060e+002 -2.5695e-002 1.9465e+004 5.9865e+001 3.0379e+002
+# -Range: 0-300
+
+Chrysocolla
+ CuSiH4O5 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 SiO2 + 3.0000 H2O
+ log_k 6.2142
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Chrysocolla
+# Enthalpy of formation: 0 kcal/mol
+
+Chrysotile
+ Mg3Si2O5(OH)4 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Mg++ + 5.0000 H2O
+ log_k 31.1254
+ -delta_H -218.041 kJ/mol # Calculated enthalpy of reaction Chrysotile
+# Enthalpy of formation: -1043.12 kcal/mol
+ -analytic -9.2462e+001 -1.1359e-002 1.8312e+004 2.9289e+001 -6.2342e+005
+# -Range: 0-300
+
+Cinnabar
+ HgS +1.0000 H+ = + 1.0000 HS- + 1.0000 Hg++
+ log_k -38.9666
+ -delta_H 207.401 kJ/mol # Calculated enthalpy of reaction Cinnabar
+# Enthalpy of formation: -12.75 kcal/mol
+ -analytic -1.5413e+002 -4.6846e-002 -6.9806e+003 6.1639e+001 -1.0888e+002
+# -Range: 0-300
+
+Claudetite
+ As2O3 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO3-
+ log_k -19.7647
+ -delta_H 82.3699 kJ/mol # Calculated enthalpy of reaction Claudetite
+# Enthalpy of formation: -654.444 kJ/mol
+ -analytic -1.4164e+002 -6.3704e-002 -2.1679e+003 5.9856e+001 -3.3787e+001
+# -Range: 0-300
+
+Clausthalite
+ PbSe = + 1.0000 Pb++ + 1.0000 Se--
+ log_k -36.2531
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Clausthalite
+# Enthalpy of formation: -102.9 kJ/mol
+ -analytic -2.6473e+001 -1.0666e-002 -8.5540e+003 8.9226e+000 -1.3347e+002
+# -Range: 0-300
+
+Clinochalcomenite
+ CuSeO3:2H2O = + 1.0000 Cu++ + 1.0000 SeO3-- + 2.0000 H2O
+ log_k -6.7873
+ -delta_H -31.6645 kJ/mol # Calculated enthalpy of reaction Clinochalcomenite
+# Enthalpy of formation: -235.066 kcal/mol
+ -analytic -4.6465e+001 -1.8071e-002 2.0307e+003 1.5455e+001 3.4499e+001
+# -Range: 0-200
+
+Clinochlore-14A
+ Mg5Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Mg++ + 12.0000 H2O
+ log_k 67.2391
+ -delta_H -612.379 kJ/mol # Calculated enthalpy of reaction Clinochlore-14A
+# Enthalpy of formation: -2116.96 kcal/mol
+ -analytic -2.0441e+002 -6.2268e-002 3.5388e+004 6.9239e+001 5.5225e+002
+# -Range: 0-300
+
+Clinochlore-7A
+ Mg5Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Mg++ + 12.0000 H2O
+ log_k 70.6124
+ -delta_H -628.14 kJ/mol # Calculated enthalpy of reaction Clinochlore-7A
+# Enthalpy of formation: -2113.2 kcal/mol
+ -analytic -2.1644e+002 -6.4187e-002 3.6548e+004 7.4123e+001 5.7037e+002
+# -Range: 0-300
+
+Clinoptilolite
+# Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45F +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 17.8560 H2O
+ Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45Fe.017Si14.5330O46.922H21.844 +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O
+ log_k -9.7861
+ -delta_H -20.8784 kJ/mol # Calculated enthalpy of reaction Clinoptilolite
+# Enthalpy of formation: -20587.8 kJ/mol
+ -analytic -1.3213e+000 6.4960e-002 5.0630e+004 -4.6120e+001 -7.4699e+006
+# -Range: 0-300
+
+Clinoptilolite-Ca
+ Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O
+ log_k -7.0095
+ -delta_H -74.6745 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Ca
+# Enthalpy of formation: -4919.84 kcal/mol
+ -analytic -4.4820e+001 5.3696e-002 5.4878e+004 -3.1459e+001 -7.5491e+006
+# -Range: 0-300
+
+Clinoptilolite-Cs
+ Cs3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 14.5330 SiO2 + 17.8560 H2O
+ log_k -13.0578
+ -delta_H 96.9005 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Cs
+# Enthalpy of formation: -4949.65 kcal/mol
+ -analytic -8.4746e+000 7.1997e-002 4.9675e+004 -4.1406e+001 -8.0632e+006
+# -Range: 0-300
+
+Clinoptilolite-K
+ K3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.5330 SiO2 + 17.8560 H2O
+ log_k -10.9485
+ -delta_H 67.4862 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-K
+# Enthalpy of formation: -4937.77 kcal/mol
+ -analytic 1.1697e+001 6.9480e-002 4.7718e+004 -4.7442e+001 -7.6907e+006
+# -Range: 0-300
+
+Clinoptilolite-NH4
+ (NH4)3.467Al3.45Fe.017Si14.533O36:10.922H2O +10.4010 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 NH3 + 14.5330 SiO2 + 17.8560 H2O
+ log_k -42.4791
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-NH4
+# Enthalpy of formation: 0 kcal/mol
+
+Clinoptilolite-Na
+ Na3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8560 H2O
+ log_k -7.1363
+ -delta_H 2.32824 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Na
+# Enthalpy of formation: -4912.36 kcal/mol
+ -analytic -3.4572e+001 6.8377e-002 5.1962e+004 -3.3426e+001 -7.5586e+006
+# -Range: 0-300
+
+Clinoptilolite-Sr
+ Sr1.7335Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O
+ log_k -7.1491
+ -delta_H -66.2129 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Sr
+# Enthalpy of formation: -4925.1 kcal/mol
+ -analytic 3.2274e+001 6.7050e-002 5.0880e+004 -5.9597e+001 -7.3876e+006
+# -Range: 0-300
+
+Clinoptilolite-dehy
+# Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45F +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O 14.5330 SiO2
+ Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2
+ log_k 25.8490
+ -delta_H -276.592 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy
+# Enthalpy of formation: -17210.2 kJ/mol
+ -analytic -2.0505e+002 6.0155e-002 8.2682e+004 1.5333e+001 -9.1369e+006
+# -Range: 0-300
+
+Clinoptilolite-dehy-Ca
+ Ca1.7335Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2
+ log_k 28.6255
+ -delta_H -329.278 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Ca
+# Enthalpy of formation: -4112.83 kcal/mol
+ -analytic -1.2948e+002 6.5698e-002 8.0229e+004 -1.2812e+001 -8.8320e+006
+# -Range: 0-300
+
+Clinoptilolite-dehy-Cs
+ Cs3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 6.9340 H2O + 14.5330 SiO2
+ log_k 22.5771
+ -delta_H -164.837 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Cs
+# Enthalpy of formation: -4140.93 kcal/mol
+ -analytic -1.2852e+002 7.9047e-002 7.7262e+004 -1.0422e+001 -9.4504e+006
+# -Range: 0-300
+
+Clinoptilolite-dehy-K
+ K3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 6.9340 H2O + 14.5330 SiO2
+ log_k 24.6865
+ -delta_H -191.289 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-K
+# Enthalpy of formation: -4129.76 kcal/mol
+ -analytic -1.2241e+002 7.4761e-002 7.6067e+004 -1.1315e+001 -9.1389e+006
+# -Range: 0-300
+
+Clinoptilolite-dehy-NH4
+ (NH4)3.467Al3.45Fe.017Si14.533O36 +10.4010 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 NH3 + 6.9340 H2O + 14.5330 SiO2
+ log_k -6.8441
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-dehy-NH4
+# Enthalpy of formation: 0 kcal/mol
+
+Clinoptilolite-dehy-Na
+ Na3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 6.9340 H2O + 14.5330 SiO2
+ log_k 28.4987
+ -delta_H -253.798 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Na
+# Enthalpy of formation: -4104.98 kcal/mol
+ -analytic -1.4386e+002 7.6846e-002 7.8723e+004 -5.9741e+000 -8.9159e+006
+# -Range: 0-300
+
+Clinoptilolite-dehy-Sr
+ Sr1.7335Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2
+ log_k 28.4859
+ -delta_H -321.553 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Sr
+# Enthalpy of formation: -4117.92 kcal/mol
+ -analytic -1.8410e+002 6.0457e-002 8.3626e+004 6.4304e+000 -9.0962e+006
+# -Range: 0-300
+
+Clinoptilolite-hy-Ca
+# Ca1.7335Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O
+ Ca1.7335Al3.45Fe.017Si14.533O36:11.645H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O
+ log_k -7.0108
+ -delta_H -65.4496 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Ca
+# Enthalpy of formation: -4971.44 kcal/mol
+ -analytic 8.6833e+001 7.1520e-002 4.6854e+004 -7.8023e+001 -7.0900e+006
+# -Range: 0-300
+
+Clinoptilolite-hy-Cs
+# Cs3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2
+ Cs3.467Al3.45Fe.017Si14.533O36:6.23H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2
+ log_k -13.0621
+ -delta_H 44.6397 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Cs
+# Enthalpy of formation: -4616.61 kcal/mol
+ -analytic -2.3362e+001 7.4922e-002 5.4544e+004 -4.1092e+001 -8.3387e+006
+# -Range: 0-300
+
+Clinoptilolite-hy-K
+# K3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2
+ K3.467Al3.45Fe.017Si14.533O36:7.499H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2
+ log_k -10.9523
+ -delta_H 29.5879 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-K
+# Enthalpy of formation: -4694.86 kcal/mol
+ -analytic 1.6223e+001 7.3919e-002 5.0447e+004 -5.2790e+001 -7.8484e+006
+# -Range: 0-300
+
+Clinoptilolite-hy-Na
+# Na3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O
+ Na3.467Al3.45Fe.017Si14.533O36:10.877H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O
+ log_k -7.1384
+ -delta_H 1.88166 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Na
+# Enthalpy of formation: -4909.18 kcal/mol
+ -analytic -8.4189e+000 7.2018e-002 5.0501e+004 -4.2851e+001 -7.4714e+006
+# -Range: 0-300
+
+Clinoptilolite-hy-Sr
+# Sr1.7335Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O
+ Sr1.7335Al3.45Fe.017Si14.533O36:13.893H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O
+ log_k -7.1498
+ -delta_H -31.6858 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Sr
+# Enthalpy of formation: -5136.33 kcal/mol
+ -analytic 1.0742e-001 5.9065e-002 4.9985e+004 -4.4648e+001 -7.3382e+006
+# -Range: 0-300
+
+Clinozoisite
+ Ca2Al3Si3O12(OH) +13.0000 H+ = + 2.0000 Ca++ + 3.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O
+ log_k 43.2569
+ -delta_H -457.755 kJ/mol # Calculated enthalpy of reaction Clinozoisite
+# Enthalpy of formation: -1643.78 kcal/mol
+ -analytic -2.8690e+001 -3.7056e-002 2.2770e+004 3.7880e+000 -2.5834e+005
+# -Range: 0-300
+
+Co
+ Co +2.0000 H+ +0.5000 O2 = + 1.0000 Co++ + 1.0000 H2O
+ log_k 52.5307
+ -delta_H -337.929 kJ/mol # Calculated enthalpy of reaction Co
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -6.2703e+001 -2.0172e-002 1.8888e+004 2.3391e+001 2.9474e+002
+# -Range: 0-300
+
+Co(NO3)2
+ Co(NO3)2 = + 1.0000 Co++ + 2.0000 NO3-
+ log_k 8.0000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Co(NO3)2
+# Enthalpy of formation: 0 kcal/mol
+
+Co(OH)2
+ Co(OH)2 +2.0000 H+ = + 1.0000 Co++ + 2.0000 H2O
+ log_k 12.3000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2
+# Enthalpy of formation: 0 kcal/mol
+
+Co2SiO4
+ Co2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Co++ + 2.0000 H2O
+ log_k 6.6808
+ -delta_H -88.6924 kJ/mol # Calculated enthalpy of reaction Co2SiO4
+# Enthalpy of formation: -353.011 kcal/mol
+ -analytic -3.9978e+000 -3.7985e-003 5.1554e+003 -1.5033e+000 -1.6100e+005
+# -Range: 0-300
+
+Co3(AsO4)2
+ Co3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Co++
+ log_k 8.5318
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(AsO4)2
+# Enthalpy of formation: 0 kcal/mol
+
+Co3(PO4)2
+ Co3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Co++
+ log_k -10.0123
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(PO4)2
+# Enthalpy of formation: 0 kcal/mol
+
+CoCl2
+ CoCl2 = + 1.0000 Co++ + 2.0000 Cl-
+ log_k 8.2641
+ -delta_H -79.5949 kJ/mol # Calculated enthalpy of reaction CoCl2
+# Enthalpy of formation: -312.722 kJ/mol
+ -analytic -2.2386e+002 -8.0936e-002 8.8631e+003 9.1528e+001 1.3837e+002
+# -Range: 0-300
+
+CoCl2:2H2O
+ CoCl2:2H2O = + 1.0000 Co++ + 2.0000 Cl- + 2.0000 H2O
+ log_k 4.6661
+ -delta_H -40.7876 kJ/mol # Calculated enthalpy of reaction CoCl2:2H2O
+# Enthalpy of formation: -923.206 kJ/mol
+ -analytic -5.6411e+001 -2.3390e-002 3.0519e+003 2.3361e+001 5.1845e+001
+# -Range: 0-200
+
+CoCl2:6H2O
+ CoCl2:6H2O = + 1.0000 Co++ + 2.0000 Cl- + 6.0000 H2O
+ log_k 2.6033
+ -delta_H 8.32709 kJ/mol # Calculated enthalpy of reaction CoCl2:6H2O
+# Enthalpy of formation: -2115.67 kJ/mol
+ -analytic -1.5066e+002 -2.2132e-002 5.0591e+003 5.7743e+001 8.5962e+001
+# -Range: 0-200
+
+CoF2
+ CoF2 = + 1.0000 Co++ + 2.0000 F-
+ log_k -5.1343
+ -delta_H -36.6708 kJ/mol # Calculated enthalpy of reaction CoF2
+# Enthalpy of formation: -692.182 kJ/mol
+ -analytic -2.5667e+002 -8.4071e-002 7.6256e+003 1.0143e+002 1.1907e+002
+# -Range: 0-300
+
+CoF3
+ CoF3 = + 1.0000 Co+++ + 3.0000 F-
+ log_k -4.9558
+ -delta_H -103.136 kJ/mol # Calculated enthalpy of reaction CoF3
+# Enthalpy of formation: -193.8 kcal/mol
+ -analytic -3.7854e+002 -1.2911e-001 1.3215e+004 1.4859e+002 2.0632e+002
+# -Range: 0-300
+
+CoFe2O4
+ CoFe2O4 +8.0000 H+ = + 1.0000 Co++ + 2.0000 Fe+++ + 4.0000 H2O
+ log_k 0.8729
+ -delta_H -160.674 kJ/mol # Calculated enthalpy of reaction CoFe2O4
+# Enthalpy of formation: -272.466 kcal/mol
+ -analytic -3.0149e+002 -7.9159e-002 1.5683e+004 1.1046e+002 2.4480e+002
+# -Range: 0-300
+
+CoHPO4
+ CoHPO4 = + 1.0000 Co++ + 1.0000 HPO4--
+ log_k -6.7223
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CoHPO4
+# Enthalpy of formation: 0 kcal/mol
+
+CoO
+ CoO +2.0000 H+ = + 1.0000 Co++ + 1.0000 H2O
+ log_k 13.5553
+ -delta_H -106.05 kJ/mol # Calculated enthalpy of reaction CoO
+# Enthalpy of formation: -237.946 kJ/mol
+ -analytic -8.4424e+001 -1.9457e-002 7.8616e+003 3.1281e+001 1.2270e+002
+# -Range: 0-300
+
+CoS
+ CoS +1.0000 H+ = + 1.0000 Co++ + 1.0000 HS-
+ log_k -7.3740
+ -delta_H 10.1755 kJ/mol # Calculated enthalpy of reaction CoS
+# Enthalpy of formation: -20.182 kcal/mol
+ -analytic -1.5128e+002 -4.8484e-002 2.9553e+003 5.9983e+001 4.6158e+001
+# -Range: 0-300
+
+CoSO4
+ CoSO4 = + 1.0000 Co++ + 1.0000 SO4--
+ log_k 2.8996
+ -delta_H -79.7952 kJ/mol # Calculated enthalpy of reaction CoSO4
+# Enthalpy of formation: -887.964 kJ/mol
+ -analytic -1.9907e+002 -7.7890e-002 7.7193e+003 8.0525e+001 1.2051e+002
+# -Range: 0-300
+
+CoSO4.3Co(OH)2
+ CoSO4(Co(OH)2)3 +6.0000 H+ = + 1.0000 SO4-- + 4.0000 Co++ + 6.0000 H2O
+ log_k 33.2193
+ -delta_H -379.41 kJ/mol # Calculated enthalpy of reaction CoSO4.3Co(OH)2
+# Enthalpy of formation: -2477.85 kJ/mol
+ -analytic -2.2830e+002 -4.0197e-002 2.5937e+004 7.5367e+001 4.4053e+002
+# -Range: 0-200
+
+CoSO4:6H2O
+ CoSO4:6H2O = + 1.0000 Co++ + 1.0000 SO4-- + 6.0000 H2O
+ log_k -2.3512
+ -delta_H 1.08483 kJ/mol # Calculated enthalpy of reaction CoSO4:6H2O
+# Enthalpy of formation: -2683.87 kJ/mol
+ -analytic -2.5469e+002 -7.3092e-002 6.6767e+003 1.0172e+002 1.0426e+002
+# -Range: 0-300
+
+CoSO4:H2O
+ CoSO4:H2O = + 1.0000 Co++ + 1.0000 H2O + 1.0000 SO4--
+ log_k -1.2111
+ -delta_H -52.6556 kJ/mol # Calculated enthalpy of reaction CoSO4:H2O
+# Enthalpy of formation: -287.032 kcal/mol
+ -analytic -1.0570e+001 -1.6196e-002 1.7180e+003 3.4000e+000 2.9178e+001
+# -Range: 0-200
+
+CoSeO3
+ CoSeO3 = + 1.0000 Co++ + 1.0000 SeO3--
+ log_k -7.0800
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO3
+# Enthalpy of formation: 0 kcal/mol
+
+CoWO4
+ CoWO4 = + 1.0000 Co++ + 1.0000 WO4--
+ log_k -12.2779
+ -delta_H 13.6231 kJ/mol # Calculated enthalpy of reaction CoWO4
+# Enthalpy of formation: -274.256 kcal/mol
+ -analytic -3.7731e+001 -2.4719e-002 -1.0347e+003 1.4663e+001 -1.7558e+001
+# -Range: 0-200
+
+Coesite
+ SiO2 = + 1.0000 SiO2
+ log_k -3.1893
+ -delta_H 28.6144 kJ/mol # Calculated enthalpy of reaction Coesite
+# Enthalpy of formation: -216.614 kcal/mol
+ -analytic -9.7312e+000 9.1773e-003 4.2143e+003 -7.8065e-001 -7.4905e+005
+# -Range: 0-300
+
+Coffinite
+ USiO4 +4.0000 H+ = + 1.0000 SiO2 + 1.0000 U++++ + 2.0000 H2O
+ log_k -8.0530
+ -delta_H -49.2493 kJ/mol # Calculated enthalpy of reaction Coffinite
+# Enthalpy of formation: -1991.33 kJ/mol
+ -analytic 2.3126e+002 6.2389e-002 -4.6189e+003 -9.7976e+001 -7.8517e+001
+# -Range: 0-200
+
+Colemanite
+ Ca2B6O11:5H2O +4.0000 H+ +2.0000 H2O = + 2.0000 Ca++ + 6.0000 B(OH)3
+ log_k 21.5148
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Colemanite
+# Enthalpy of formation: 0 kcal/mol
+
+Cordierite_anhyd
+ Mg2Al4Si5O18 +16.0000 H+ = + 2.0000 Mg++ + 4.0000 Al+++ + 5.0000 SiO2 + 8.0000 H2O
+ log_k 52.3035
+ -delta_H -626.219 kJ/mol # Calculated enthalpy of reaction Cordierite_anhyd
+# Enthalpy of formation: -2183.2 kcal/mol
+ -analytic 2.6562e+000 -2.3801e-002 3.5192e+004 -1.9911e+001 -1.0894e+006
+# -Range: 0-300
+
+Cordierite_hydr
+ Mg2Al4Si5O18:H2O +16.0000 H+ = + 2.0000 Mg++ + 4.0000 Al+++ + 5.0000 SiO2 + 9.0000 H2O
+ log_k 49.8235
+ -delta_H -608.814 kJ/mol # Calculated enthalpy of reaction Cordierite_hydr
+# Enthalpy of formation: -2255.68 kcal/mol
+ -analytic -1.2985e+002 -4.1335e-002 4.1566e+004 2.7892e+001 -1.4819e+006
+# -Range: 0-300
+
+Corkite
+ PbFe3(PO4)(SO4)(OH)6 +7.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pb++ + 1.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O
+ log_k -9.7951
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Corkite
+# Enthalpy of formation: 0 kcal/mol
+
+Corundum
+ Al2O3 +6.0000 H+ = + 2.0000 Al+++ + 3.0000 H2O
+ log_k 18.3121
+ -delta_H -258.626 kJ/mol # Calculated enthalpy of reaction Corundum
+# Enthalpy of formation: -400.5 kcal/mol
+ -analytic -1.4278e+002 -7.8519e-002 1.3776e+004 5.5881e+001 2.1501e+002
+# -Range: 0-300
+
+Cotunnite
+ PbCl2 = + 1.0000 Pb++ + 2.0000 Cl-
+ log_k -4.8406
+ -delta_H 26.1441 kJ/mol # Calculated enthalpy of reaction Cotunnite
+# Enthalpy of formation: -359.383 kJ/mol
+ -analytic 1.9624e+001 -1.9161e-002 -3.4686e+003 -2.8806e+000 -5.8909e+001
+# -Range: 0-200
+
+Covellite
+ CuS +1.0000 H+ = + 1.0000 Cu++ + 1.0000 HS-
+ log_k -22.8310
+ -delta_H 101.88 kJ/mol # Calculated enthalpy of reaction Covellite
+# Enthalpy of formation: -12.5 kcal/mol
+ -analytic -1.6068e+002 -4.9040e-002 -1.4234e+003 6.3536e+001 -2.2164e+001
+# -Range: 0-300
+
+Cr
+ Cr +3.0000 H+ +0.7500 O2 = + 1.0000 Cr+++ + 1.5000 H2O
+ log_k 98.6784
+ -delta_H -658.145 kJ/mol # Calculated enthalpy of reaction Cr
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -2.2488e+001 -5.5886e-003 3.4288e+004 3.1585e+000 5.3503e+002
+# -Range: 0-300
+
+CrCl3
+ CrCl3 = + 1.0000 Cr+++ + 3.0000 Cl-
+ log_k 17.9728
+ -delta_H -183.227 kJ/mol # Calculated enthalpy of reaction CrCl3
+# Enthalpy of formation: -556.5 kJ/mol
+ -analytic -2.6348e+002 -9.5339e-002 1.4785e+004 1.0517e+002 2.3079e+002
+# -Range: 0-300
+
+CrF3
+ CrF3 = + 1.0000 Cr+++ + 3.0000 F-
+ log_k -8.5713
+ -delta_H -85.5293 kJ/mol # Calculated enthalpy of reaction CrF3
+# Enthalpy of formation: -277.008 kcal/mol
+ -analytic -3.2175e+002 -1.0279e-001 1.1394e+004 1.2348e+002 1.7789e+002
+# -Range: 0-300
+
+CrF4
+ CrF4 +2.0000 H2O = + 0.5000 Cr++ + 0.5000 CrO4-- + 4.0000 F- + 4.0000 H+
+ log_k -12.3132
+ -delta_H -35.2125 kJ/mol # Calculated enthalpy of reaction CrF4
+# Enthalpy of formation: -298 kcal/mol
+ -analytic 4.3136e+001 -4.3783e-002 -3.6809e+003 -1.2153e+001 -6.2521e+001
+# -Range: 0-200
+
+CrI3
+ CrI3 = + 1.0000 Cr+++ + 3.0000 I-
+ log_k 25.6112
+ -delta_H -204.179 kJ/mol # Calculated enthalpy of reaction CrI3
+# Enthalpy of formation: -49 kcal/mol
+ -analytic 4.9232e+000 -2.5164e-002 8.4026e+003 0.0000e+000 0.0000e+000
+# -Range: 0-200
+
+CrO2
+ CrO2 = + 0.5000 Cr++ + 0.5000 CrO4--
+ log_k -19.1332
+ -delta_H 85.9812 kJ/mol # Calculated enthalpy of reaction CrO2
+# Enthalpy of formation: -143 kcal/mol
+ -analytic 2.7763e+000 -7.7698e-003 -5.2893e+003 -7.4970e-001 -8.9821e+001
+# -Range: 0-200
+
+CrO3
+ CrO3 +1.0000 H2O = + 1.0000 CrO4-- + 2.0000 H+
+ log_k -3.5221
+ -delta_H -5.78647 kJ/mol # Calculated enthalpy of reaction CrO3
+# Enthalpy of formation: -140.9 kcal/mol
+ -analytic -1.3262e+002 -6.1411e-002 2.2083e+003 5.6564e+001 3.4497e+001
+# -Range: 0-300
+
+CrS
+ CrS +1.0000 H+ = + 1.0000 Cr++ + 1.0000 HS-
+ log_k -0.6304
+ -delta_H -26.15 kJ/mol # Calculated enthalpy of reaction CrS
+# Enthalpy of formation: -31.9 kcal/mol
+ -analytic -1.1134e+002 -3.5954e-002 3.8744e+003 4.3815e+001 6.0490e+001
+# -Range: 0-300
+
+Cristobalite(alpha)
+ SiO2 = + 1.0000 SiO2
+ log_k -3.4488
+ -delta_H 29.2043 kJ/mol # Calculated enthalpy of reaction Cristobalite(alpha)
+# Enthalpy of formation: -216.755 kcal/mol
+ -analytic -1.1936e+001 9.0520e-003 4.3701e+003 -1.1464e-001 -7.6568e+005
+# -Range: 0-300
+
+Cristobalite(beta)
+ SiO2 = + 1.0000 SiO2
+ log_k -3.0053
+ -delta_H 24.6856 kJ/mol # Calculated enthalpy of reaction Cristobalite(beta)
+# Enthalpy of formation: -215.675 kcal/mol
+ -analytic -4.7414e+000 9.7567e-003 3.8831e+003 -2.5830e+000 -6.9636e+005
+# -Range: 0-300
+
+Crocoite
+ PbCrO4 = + 1.0000 CrO4-- + 1.0000 Pb++
+ log_k -12.7177
+ -delta_H 48.6181 kJ/mol # Calculated enthalpy of reaction Crocoite
+# Enthalpy of formation: -222 kcal/mol
+ -analytic 3.0842e+001 -1.4430e-002 -5.0292e+003 -9.0525e+000 -8.5414e+001
+# -Range: 0-200
+
+Cronstedtite-7A
+ Fe2Fe2SiO5(OH)4 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Fe++ + 2.0000 Fe+++ + 7.0000 H2O
+ log_k 16.2603
+ -delta_H -244.266 kJ/mol # Calculated enthalpy of reaction Cronstedtite-7A
+# Enthalpy of formation: -697.413 kcal/mol
+ -analytic -2.3783e+002 -7.1026e-002 1.7752e+004 8.7147e+001 2.7707e+002
+# -Range: 0-300
+
+Cs
+ Cs +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Cs+
+ log_k 72.5987
+ -delta_H -397.913 kJ/mol # Calculated enthalpy of reaction Cs
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -1.2875e+001 -7.3845e-003 2.1019e+004 6.9347e+000 3.2799e+002
+# -Range: 0-300
+
+Cs2NaAmCl6
+ Cs2NaAmCl6 = + 1.0000 Am+++ + 1.0000 Na+ + 2.0000 Cs+ + 6.0000 Cl-
+ log_k 11.7089
+ -delta_H -59.7323 kJ/mol # Calculated enthalpy of reaction Cs2NaAmCl6
+# Enthalpy of formation: -2315.8 kJ/mol
+ -analytic 5.1683e+001 -5.0340e-002 -2.3205e+003 -6.9536e+000 -3.9422e+001
+# -Range: 0-200
+
+Cs2U2O7
+ Cs2U2O7 +6.0000 H+ = + 2.0000 Cs+ + 2.0000 UO2++ + 3.0000 H2O
+ log_k 31.0263
+ -delta_H -191.57 kJ/mol # Calculated enthalpy of reaction Cs2U2O7
+# Enthalpy of formation: -3220 kJ/mol
+ -analytic -5.1436e+001 -7.4096e-003 1.2524e+004 1.7827e+001 -1.2899e+005
+# -Range: 0-300
+
+Cs2U4O12
+ Cs2U4O12 +8.0000 H+ = + 2.0000 Cs+ + 2.0000 UO2+ + 2.0000 UO2++ + 4.0000 H2O
+ log_k 18.9460
+ -delta_H -175.862 kJ/mol # Calculated enthalpy of reaction Cs2U4O12
+# Enthalpy of formation: -5571.8 kJ/mol
+ -analytic -3.3411e+001 3.6196e-003 1.0508e+004 6.5823e+000 -2.3403e+004
+# -Range: 0-300
+
+Cs2UO4
+ Cs2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 Cs+ + 2.0000 H2O
+ log_k 35.8930
+ -delta_H -178.731 kJ/mol # Calculated enthalpy of reaction Cs2UO4
+# Enthalpy of formation: -1928 kJ/mol
+ -analytic -3.0950e+001 -3.5650e-003 1.0690e+004 1.2949e+001 1.6682e+002
+# -Range: 0-300
+
+Cu
+ Cu +2.0000 H+ +0.5000 O2 = + 1.0000 Cu++ + 1.0000 H2O
+ log_k 31.5118
+ -delta_H -214.083 kJ/mol # Calculated enthalpy of reaction Cu
+# Enthalpy of formation: 0 kcal/mol
+ -analytic -7.0719e+001 -2.0300e-002 1.2802e+004 2.6401e+001 1.9979e+002
+# -Range: 0-300
+
+Cu3(PO4)2
+ Cu3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cu++
+ log_k -12.2247
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2
+# Enthalpy of formation: 0 kcal/mol
+
+Cu3(PO4)2:3H2O
+ Cu3(PO4)2:3H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cu++ + 3.0000 H2O
+ log_k -10.4763
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2:3H2O
+# Enthalpy of formation: 0 kcal/mol
+
+CuCl2
+ CuCl2 = + 1.0000 Cu++ + 2.0000 Cl-
+ log_k 3.7308
+ -delta_H -48.5965 kJ/mol # Calculated enthalpy of reaction CuCl2
+# Enthalpy of formation: -219.874 kJ/mol
+ -analytic -1.7803e+001 -2.4432e-002 1.5729e+003 9.5104e+000 2.6716e+001
+# -Range: 0-200
+
+CuCr2O4
+ CuCr2O4 +8.0000 H+ = + 1.0000 Cu++ + 2.0000 Cr+++ + 4.0000 H2O
+ log_k 16.2174
+ -delta_H -268.768 kJ/mol # Calculated enthalpy of reaction CuCr2O4
+# Enthalpy of formation: -307.331 kcal/mol
+ -analytic -1.8199e+002 -1.0254e-002 2.0123e+004 5.4062e+001 3.4178e+002
+# -Range: 0-200
+
+CuF
+ CuF = + 1.0000 Cu+ + 1.0000 F-
+ log_k 7.0800
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CuF
+# Enthalpy of formation: 0 kcal/mol
+
+CuF2
+ CuF2 = + 1.0000 Cu++ + 2.0000 F-
+ log_k -0.6200
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2
+# Enthalpy of formation: 0 kcal/mol
+
+CuF2:2H2O
+ CuF2:2H2O = + 1.0000 Cu++ + 2.0000 F- + 2.0000 H2O
+ log_k -4.5500
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2:2H2O
+# Enthalpy of formation: 0 kcal/mol
+
+CuSeO3
+ CuSeO3 = + 1.0000 Cu++ + 1.0000 SeO3--
+ log_k -7.6767
+ -delta_H 0 # Not possible to calculate enthalpy of reaction CuSeO3
+# Enthalpy of formation: 0 kcal/mol
+
+Cuprite
+ Cu2O +2.0000 H+ = + 1.0000 H2O + 2.0000 Cu+
+ log_k -1.9031
+ -delta_H 28.355 kJ/mol # Calculated enthalpy of reaction Cuprite
+# Enthalpy of formation: -40.83 kcal/mol
+ -analytic -8.6240e+001 -1.1445e-002 1.7851e+003 3.3041e+001 2.7880e+001
+# -Range: 0-300
+
+Daphnite-14A
+ Fe5AlAlSi3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Fe++ + 12.0000 H2O
+ log_k 52.2821
+ -delta_H -517.561 kJ/mol # Calculated enthalpy of reaction Daphnite-14A
+# Enthalpy of formation: -1693.04 kcal/mol
+ -analytic -1.5261e+002 -6.1392e-002 2.8283e+004 5.1788e+001 4.4137e+002
+# -Range: 0-300
+
+Daphnite-7A
+ Fe5AlAlSi3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Fe++ + 12.0000 H2O
+ log_k 55.6554
+ -delta_H -532.326 kJ/mol # Calculated enthalpy of reaction Daphnite-7A
+# Enthalpy of formation: -1689.51 kcal/mol
+ -analytic -1.6430e+002 -6.3160e-002 2.9499e+004 5.6442e+001 4.6035e+002
+# -Range: 0-300
+
+Dawsonite
+ NaAlCO3(OH)2 +3.0000 H+ = + 1.0000 Al+++ + 1.0000 HCO3- + 1.0000 Na+ + 2.0000 H2O
+ log_k 4.3464
+ -delta_H -76.3549 kJ/mol # Calculated enthalpy of reaction Dawsonite
+# Enthalpy of formation: -1963.96 kJ/mol
+ -analytic -1.1393e+002 -2.3487e-002 7.1758e+003 4.0900e+001 1.2189e+002
+# -Range: 0-200
+
+Delafossite
+ CuFeO2 +4.0000 H+ = + 1.0000 Cu+ + 1.0000 Fe+++ + 2.0000 H2O
+ log_k -6.4172
+ -delta_H -18.6104 kJ/mol # Calculated enthalpy of reaction Delafossite
+# Enthalpy of formation: -126.904 kcal/mol
+ -analytic -1.5275e+002 -3.5478e-002 5.1404e+003 5.6437e+001 8.0255e+001
+# -Range: 0-300
+
+Diaspore
+ AlHO2 +3.0000 H+ = + 1.0000 Al+++ + 2.0000 H2O
+ log_k 7.1603
+ -delta_H -110.42 kJ/mol # Calculated enthalpy of reaction Diaspore
+# Enthalpy of formation: -238.924 kcal/mol
+ -analytic -1.2618e+002 -3.1671e-002 8.8737e+003 4.5669e+001 1.3850e+002
+# -Range: 0-300
+
+Dicalcium_silicate
+ Ca2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 2.0000 H2O
+ log_k 37.1725
+ -delta_H -217.642 kJ/mol # Calculated enthalpy of reaction Dicalcium_silicate
+# Enthalpy of formation: -2317.9 kJ/mol
+ -analytic -5.9723e+001 -1.3682e-002 1.5461e+004 2.1547e+001 -3.7732e+005
+# -Range: 0-300
+
+Diopside
+ CaMgSi2O6 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 H2O + 2.0000 SiO2
+ log_k 20.9643
+ -delta_H -133.775 kJ/mol # Calculated enthalpy of reaction Diopside
+# Enthalpy of formation: -765.378 kcal/mol
+ -analytic 7.1240e+001 1.5514e-002 8.1437e+003 -3.0672e+001 -5.6880e+005
+# -Range: 0-300
+
+Dioptase
+ CuSiO2(OH)2 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 SiO2 + 2.0000 H2O
+ log_k 6.0773
+ -delta_H -25.2205 kJ/mol # Calculated enthalpy of reaction Dioptase
+# Enthalpy of formation: -1358.47 kJ/mol
+ -analytic 2.3913e+002 6.2669e-002 -5.4030e+003 -9.4420e+001 -9.1834e+001
+# -Range: 0-200
+
+Dolomite
+ CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3-
+ log_k 2.5135
+ -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite
+# Enthalpy of formation: -556.631 kcal/mol
+ -analytic -3.1782e+002 -9.8179e-002 1.0845e+004 1.2657e+002 1.6932e+002
+# -Range: 0-300
+
+Dolomite-dis
+ CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3-
+ log_k 4.0579
+ -delta_H -72.2117 kJ/mol # Calculated enthalpy of reaction Dolomite-dis
+# Enthalpy of formation: -553.704 kcal/mol
+ -analytic -3.1706e+002 -9.7886e-002 1.1442e+004 1.2604e+002 1.7864e+002
+# -Range: 0-300
+
+Dolomite-ord
+ CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3-
+ log_k 2.5135
+ -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite-ord
+# Enthalpy of formation: -556.631 kcal/mol
+ -analytic -3.1654e+002 -9.7902e-002 1.0805e+004 1.2607e+002 1.6870e+002
+# -Range: 0-300
+
+Downeyite
+ SeO2 +1.0000 H2O = + 1.0000 SeO3-- + 2.0000 H+
+ log_k -6.7503
+ -delta_H 1.74473 kJ/mol # Calculated enthalpy of reaction Downeyite
+# Enthalpy of formation: -53.8 kcal/mol
+ -analytic -1.2868e+002 -6.1183e-002 1.5802e+003 5.4490e+001 2.4696e+001
+# -Range: 0-300
+
+Dy
+ Dy +3.0000 H+ +0.7500 O2 = + 1.0000 Dy+++ + 1.5000 H2O
+ log_k 180.8306
+ -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Dy
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -6.8317e+001 -2.8321e-002 5.8927e+004 2.4211e+001 9.1953e+002
+# -Range: 0-300
+
+Dy(OH)3
+ Dy(OH)3 +3.0000 H+ = + 1.0000 Dy+++ + 3.0000 H2O
+ log_k 15.8852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3
+# Enthalpy of formation: 0 kcal/mol
+
+Dy(OH)3(am)
+ Dy(OH)3 +3.0000 H+ = + 1.0000 Dy+++ + 3.0000 H2O
+ log_k 17.4852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3(am)
+# Enthalpy of formation: 0 kcal/mol
+
+Dy2(CO3)3
+ Dy2(CO3)3 +3.0000 H+ = + 2.0000 Dy+++ + 3.0000 HCO3-
+ log_k -3.0136
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2(CO3)3
+# Enthalpy of formation: 0 kcal/mol
+
+Dy2O3
+ Dy2O3 +6.0000 H+ = + 2.0000 Dy+++ + 3.0000 H2O
+ log_k 47.0000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2O3
+# Enthalpy of formation: 0 kcal/mol
+
+DyF3:.5H2O
+ DyF3:.5H2O = + 0.5000 H2O + 1.0000 Dy+++ + 3.0000 F-
+ log_k -16.5000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction DyF3:.5H2O
+# Enthalpy of formation: 0 kcal/mol
+
+DyPO4:10H2O
+ DyPO4:10H2O +1.0000 H+ = + 1.0000 Dy+++ + 1.0000 HPO4-- + 10.0000 H2O
+ log_k -11.9782
+ -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4:10H2O
+# Enthalpy of formation: 0 kcal/mol
+
+Enstatite
+ MgSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Mg++ + 1.0000 SiO2
+ log_k 11.3269
+ -delta_H -82.7302 kJ/mol # Calculated enthalpy of reaction Enstatite
+# Enthalpy of formation: -369.686 kcal/mol
+ -analytic -4.9278e+001 -3.2832e-003 9.5205e+003 1.4437e+001 -5.4324e+005
+# -Range: 0-300
+
+Epidote
+ Ca2FeAl2Si3O12OH +13.0000 H+ = + 1.0000 Fe+++ + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 7.0000 H2O
+ log_k 32.9296
+ -delta_H -386.451 kJ/mol # Calculated enthalpy of reaction Epidote
+# Enthalpy of formation: -1543.99 kcal/mol
+ -analytic -2.6187e+001 -3.6436e-002 1.9351e+004 3.3671e+000 -3.0319e+005
+# -Range: 0-300
+
+Epidote-ord
+ FeCa2Al2(OH)(SiO4)3 +13.0000 H+ = + 1.0000 Fe+++ + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 7.0000 H2O
+ log_k 32.9296
+ -delta_H -386.351 kJ/mol # Calculated enthalpy of reaction Epidote-ord
+# Enthalpy of formation: -1544.02 kcal/mol
+ -analytic 1.9379e+001 -3.2870e-002 1.5692e+004 -1.1901e+001 2.4485e+002
+# -Range: 0-300
+
+Epsomite
+ MgSO4:7H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 7.0000 H2O
+ log_k -1.9623
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Epsomite
+# Enthalpy of formation: 0 kcal/mol
+
+Er
+ Er +3.0000 H+ +0.7500 O2 = + 1.0000 Er+++ + 1.5000 H2O
+ log_k 181.7102
+ -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Er
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -1.4459e+002 -3.8221e-002 6.4073e+004 5.1047e+001 -3.1503e+005
+# -Range: 0-300
+
+Er(OH)3
+ Er(OH)3 +3.0000 H+ = + 1.0000 Er+++ + 3.0000 H2O
+ log_k 14.9852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3
+# Enthalpy of formation: 0 kcal/mol
+
+Er(OH)3(am)
+ Er(OH)3 +3.0000 H+ = + 1.0000 Er+++ + 3.0000 H2O
+ log_k 18.9852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3(am)
+# Enthalpy of formation: 0 kcal/mol
+
+Er2(CO3)3
+ Er2(CO3)3 +3.0000 H+ = + 2.0000 Er+++ + 3.0000 HCO3-
+ log_k -2.6136
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Er2(CO3)3
+# Enthalpy of formation: 0 kcal/mol
+
+Er2O3
+ Er2O3 +6.0000 H+ = + 2.0000 Er+++ + 3.0000 H2O
+ log_k 42.1000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Er2O3
+# Enthalpy of formation: 0 kcal/mol
+
+ErF3:.5H2O
+ ErF3:.5H2O = + 0.5000 H2O + 1.0000 Er+++ + 3.0000 F-
+ log_k -16.3000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ErF3:.5H2O
+# Enthalpy of formation: 0 kcal/mol
+
+ErPO4:10H2O
+ ErPO4:10H2O +1.0000 H+ = + 1.0000 Er+++ + 1.0000 HPO4-- + 10.0000 H2O
+ log_k -11.8782
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4:10H2O
+# Enthalpy of formation: 0 kcal/mol
+
+Erythrite
+ Co3(AsO4)2:8H2O +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Co++ + 8.0000 H2O
+ log_k 6.3930
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Erythrite
+# Enthalpy of formation: 0 kcal/mol
+
+Eskolaite
+ Cr2O3 +2.0000 H2O +1.5000 O2 = + 2.0000 CrO4-- + 4.0000 H+
+ log_k -9.1306
+ -delta_H -32.6877 kJ/mol # Calculated enthalpy of reaction Eskolaite
+# Enthalpy of formation: -1139.74 kJ/mol
+ -analytic -2.0411e+002 -1.2809e-001 2.2197e+003 9.1186e+001 3.4697e+001
+# -Range: 0-300
+
+Ettringite
+ Ca6Al2(SO4)3(OH)12:26H2O +12.0000 H+ = + 2.0000 Al+++ + 3.0000 SO4-- + 6.0000 Ca++ + 38.0000 H2O
+ log_k 62.5362
+ -delta_H -382.451 kJ/mol # Calculated enthalpy of reaction Ettringite
+# Enthalpy of formation: -4193 kcal/mol
+ -analytic -1.0576e+003 -1.1585e-001 5.9580e+004 3.8585e+002 1.0121e+003
+# -Range: 0-200
+
+Eu
+ Eu +3.0000 H+ +0.7500 O2 = + 1.0000 Eu+++ + 1.5000 H2O
+ log_k 165.1443
+ -delta_H -1025.08 kJ/mol # Calculated enthalpy of reaction Eu
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -6.5749e+001 -2.8921e-002 5.4018e+004 2.3561e+001 8.4292e+002
+# -Range: 0-300
+
+Eu(IO3)3:2H2O
+ Eu(IO3)3:2H2O = + 1.0000 Eu+++ + 2.0000 H2O + 3.0000 IO3-
+ log_k -11.6999
+ -delta_H 20.8847 kJ/mol # Calculated enthalpy of reaction Eu(IO3)3:2H2O
+# Enthalpy of formation: -1861.99 kJ/mol
+ -analytic -3.4616e+001 -1.9914e-002 -1.1966e+003 1.3276e+001 -2.0308e+001
+# -Range: 0-200
+
+Eu(NO3)3:6H2O
+ Eu(NO3)3:6H2O = + 1.0000 Eu+++ + 3.0000 NO3- + 6.0000 H2O
+ log_k 1.3082
+ -delta_H 15.2254 kJ/mol # Calculated enthalpy of reaction Eu(NO3)3:6H2O
+# Enthalpy of formation: -2956.11 kJ/mol
+ -analytic -1.3205e+002 -2.0427e-002 3.9623e+003 5.0976e+001 6.7332e+001
+# -Range: 0-200
+
+Eu(OH)2.5Cl.5
+ Eu(OH)2.5Cl.5 +2.5000 H+ = + 0.5000 Cl- + 1.0000 Eu+++ + 2.5000 H2O
+ log_k 12.5546
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2.5Cl.5
+# Enthalpy of formation: 0 kcal/mol
+
+Eu(OH)2Cl
+ Eu(OH)2Cl +2.0000 H+ = + 1.0000 Cl- + 1.0000 Eu+++ + 2.0000 H2O
+ log_k 8.7974
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2Cl
+# Enthalpy of formation: 0 kcal/mol
+
+Eu(OH)3
+ Eu(OH)3 +3.0000 H+ = + 1.0000 Eu+++ + 3.0000 H2O
+ log_k 15.3482
+ -delta_H -126.897 kJ/mol # Calculated enthalpy of reaction Eu(OH)3
+# Enthalpy of formation: -1336.04 kJ/mol
+ -analytic -6.3077e+001 -6.1421e-003 8.7323e+003 2.0595e+001 1.4831e+002
+# -Range: 0-200
+
+Eu2(CO3)3:3H2O
+ Eu2(CO3)3:3H2O +3.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O + 3.0000 HCO3-
+ log_k -5.8707
+ -delta_H -137.512 kJ/mol # Calculated enthalpy of reaction Eu2(CO3)3:3H2O
+# Enthalpy of formation: -4000.65 kJ/mol
+ -analytic -1.4134e+002 -4.0240e-002 9.5883e+003 4.6591e+001 1.6287e+002
+# -Range: 0-200
+
+Eu2(SO4)3:8H2O
+ Eu2(SO4)3:8H2O = + 2.0000 Eu+++ + 3.0000 SO4-- + 8.0000 H2O
+ log_k -10.8524
+ -delta_H -86.59 kJ/mol # Calculated enthalpy of reaction Eu2(SO4)3:8H2O
+# Enthalpy of formation: -6139.77 kJ/mol
+ -analytic -5.6582e+001 -3.8846e-002 3.3821e+003 1.8561e+001 5.7452e+001
+# -Range: 0-200
+
+Eu2O3(cubic)
+ Eu2O3 +6.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O
+ log_k 51.7818
+ -delta_H -406.403 kJ/mol # Calculated enthalpy of reaction Eu2O3(cubic)
+# Enthalpy of formation: -1661.96 kJ/mol
+ -analytic -5.3469e+001 -1.2554e-002 2.1925e+004 1.4324e+001 3.7233e+002
+# -Range: 0-200
+
+Eu2O3(monoclinic)
+ Eu2O3 +6.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O
+ log_k 53.3936
+ -delta_H -417.481 kJ/mol # Calculated enthalpy of reaction Eu2O3(monoclinic)
+# Enthalpy of formation: -1650.88 kJ/mol
+ -analytic -5.4022e+001 -1.2627e-002 2.2508e+004 1.4416e+001 3.8224e+002
+# -Range: 0-200
+
+Eu3O4
+ Eu3O4 +8.0000 H+ = + 1.0000 Eu++ + 2.0000 Eu+++ + 4.0000 H2O
+ log_k 87.0369
+ -delta_H -611.249 kJ/mol # Calculated enthalpy of reaction Eu3O4
+# Enthalpy of formation: -2270.56 kJ/mol
+ -analytic -1.1829e+002 -2.0354e-002 3.4981e+004 3.8007e+001 5.9407e+002
+# -Range: 0-200
+
+EuBr3
+ EuBr3 = + 1.0000 Eu+++ + 3.0000 Br-
+ log_k 29.8934
+ -delta_H -217.166 kJ/mol # Calculated enthalpy of reaction EuBr3
+# Enthalpy of formation: -752.769 kJ/mol
+ -analytic 6.0207e+001 -2.5234e-002 6.6823e+003 -1.8276e+001 1.1345e+002
+# -Range: 0-200
+
+EuCl2
+ EuCl2 = + 1.0000 Eu++ + 2.0000 Cl-
+ log_k 5.9230
+ -delta_H -39.2617 kJ/mol # Calculated enthalpy of reaction EuCl2
+# Enthalpy of formation: -822.5 kJ/mol
+ -analytic -2.5741e+001 -2.4956e-002 1.5713e+003 1.3670e+001 2.6691e+001
+# -Range: 0-200
+
+EuCl3
+ EuCl3 = + 1.0000 Eu+++ + 3.0000 Cl-
+ log_k 19.7149
+ -delta_H -170.861 kJ/mol # Calculated enthalpy of reaction EuCl3
+# Enthalpy of formation: -935.803 kJ/mol
+ -analytic 3.2865e+001 -3.1877e-002 4.9792e+003 -8.2294e+000 8.4542e+001
+# -Range: 0-200
+
+EuCl3:6H2O
+ EuCl3:6H2O = + 1.0000 Eu+++ + 3.0000 Cl- + 6.0000 H2O
+ log_k 4.9090
+ -delta_H -40.0288 kJ/mol # Calculated enthalpy of reaction EuCl3:6H2O
+# Enthalpy of formation: -2781.66 kJ/mol
+ -analytic -1.0987e+002 -2.9851e-002 4.9991e+003 4.3198e+001 8.4930e+001
+# -Range: 0-200
+
+EuF3:0.5H2O
+ EuF3:0.5H2O = + 0.5000 H2O + 1.0000 Eu+++ + 3.0000 F-
+ log_k -16.4847
+ -delta_H 0 # Not possible to calculate enthalpy of reaction EuF3:0.5H2O
+# Enthalpy of formation: 0 kcal/mol
+
+EuO
+ EuO +2.0000 H+ = + 1.0000 Eu++ + 1.0000 H2O
+ log_k 37.4800
+ -delta_H -221.196 kJ/mol # Calculated enthalpy of reaction EuO
+# Enthalpy of formation: -592.245 kJ/mol
+ -analytic -8.9517e+001 -1.7523e-002 1.4385e+004 3.3933e+001 2.2449e+002
+# -Range: 0-300
+
+EuOCl
+ EuOCl +2.0000 H+ = + 1.0000 Cl- + 1.0000 Eu+++ + 1.0000 H2O
+ log_k 15.6683
+ -delta_H -147.173 kJ/mol # Calculated enthalpy of reaction EuOCl
+# Enthalpy of formation: -911.17 kJ/mol
+ -analytic -7.7446e+000 -1.4960e-002 6.6242e+003 2.2813e+000 1.1249e+002
+# -Range: 0-200
+
+EuOHCO3
+ EuOHCO3 +2.0000 H+ = + 1.0000 Eu+++ + 1.0000 H2O + 1.0000 HCO3-
+ log_k 2.5239
+ -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3
+# Enthalpy of formation: 0 kcal/mol
+
+EuPO4:10H2O
+ EuPO4:10H2O +1.0000 H+ = + 1.0000 Eu+++ + 1.0000 HPO4-- + 10.0000 H2O
+ log_k -12.0782
+ -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4:10H2O
+# Enthalpy of formation: 0 kcal/mol
+
+EuS
+ EuS +1.0000 H+ = + 1.0000 Eu++ + 1.0000 HS-
+ log_k 14.9068
+ -delta_H -96.4088 kJ/mol # Calculated enthalpy of reaction EuS
+# Enthalpy of formation: -447.302 kJ/mol
+ -analytic -4.1026e+001 -1.5582e-002 5.7842e+003 1.6639e+001 9.8238e+001
+# -Range: 0-200
+
+EuSO4
+ EuSO4 = + 1.0000 Eu++ + 1.0000 SO4--
+ log_k -8.8449
+ -delta_H 33.873 kJ/mol # Calculated enthalpy of reaction EuSO4
+# Enthalpy of formation: -1471.08 kJ/mol
+ -analytic 3.0262e-001 -1.7571e-002 -3.0392e+003 2.5356e+000 -5.1610e+001
+# -Range: 0-200
+
+Eucryptite
+ LiAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 1.0000 SiO2 + 2.0000 H2O
+ log_k 13.6106
+ -delta_H -141.818 kJ/mol # Calculated enthalpy of reaction Eucryptite
+# Enthalpy of formation: -2124.41 kJ/mol
+ -analytic -2.2213e+000 -8.2498e-003 6.4838e+003 -1.4183e+000 1.0117e+002
+# -Range: 0-300
+
+Fayalite
+ Fe2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Fe++ + 2.0000 H2O
+ log_k 19.1113
+ -delta_H -152.256 kJ/mol # Calculated enthalpy of reaction Fayalite
+# Enthalpy of formation: -354.119 kcal/mol
+ -analytic 1.3853e+001 -3.5501e-003 7.1496e+003 -6.8710e+000 -6.3310e+004
+# -Range: 0-300
+
+Fe
+ Fe +2.0000 H+ +0.5000 O2 = + 1.0000 Fe++ + 1.0000 H2O
+ log_k 59.0325
+ -delta_H -372.029 kJ/mol # Calculated enthalpy of reaction Fe
+# Enthalpy of formation: 0 kcal/mol
+ -analytic -6.2882e+001 -2.0379e-002 2.0690e+004 2.3673e+001 3.2287e+002
+# -Range: 0-300
+
+Fe(OH)2
+ Fe(OH)2 +2.0000 H+ = + 1.0000 Fe++ + 2.0000 H2O
+ log_k 13.9045
+ -delta_H -95.4089 kJ/mol # Calculated enthalpy of reaction Fe(OH)2
+# Enthalpy of formation: -568.525 kJ/mol
+ -analytic -8.6666e+001 -1.8440e-002 7.5723e+003 3.2597e+001 1.1818e+002
+# -Range: 0-300
+
+Fe(OH)3
+ Fe(OH)3 +3.0000 H+ = + 1.0000 Fe+++ + 3.0000 H2O
+ log_k 5.6556
+ -delta_H -84.0824 kJ/mol # Calculated enthalpy of reaction Fe(OH)3
+# Enthalpy of formation: -823.013 kJ/mol
+ -analytic -1.3316e+002 -3.1284e-002 7.9753e+003 4.9052e+001 1.2449e+002
+# -Range: 0-300
+
+Fe2(SO4)3
+ Fe2(SO4)3 = + 2.0000 Fe+++ + 3.0000 SO4--
+ log_k 3.2058
+ -delta_H -250.806 kJ/mol # Calculated enthalpy of reaction Fe2(SO4)3
+# Enthalpy of formation: -2577.16 kJ/mol
+ -analytic -5.8649e+002 -2.3718e-001 2.2736e+004 2.3601e+002 3.5495e+002
+# -Range: 0-300
+
+FeF2
+ FeF2 = + 1.0000 Fe++ + 2.0000 F-
+ log_k -2.3817
+ -delta_H -51.6924 kJ/mol # Calculated enthalpy of reaction FeF2
+# Enthalpy of formation: -711.26 kJ/mol
+ -analytic -2.5687e+002 -8.4091e-002 8.4262e+003 1.0154e+002 1.3156e+002
+# -Range: 0-300
+
+FeF3
+ FeF3 = + 1.0000 Fe+++ + 3.0000 F-
+ log_k -19.2388
+ -delta_H -13.8072 kJ/mol # Calculated enthalpy of reaction FeF3
+# Enthalpy of formation: -249 kcal/mol
+ -analytic -1.6215e+001 -3.7450e-002 -1.8926e+003 5.8485e+000 -3.2134e+001
+# -Range: 0-200
+
+FeO
+ FeO +2.0000 H+ = + 1.0000 Fe++ + 1.0000 H2O
+ log_k 13.5318
+ -delta_H -106.052 kJ/mol # Calculated enthalpy of reaction FeO
+# Enthalpy of formation: -65.02 kcal/mol
+ -analytic -7.8750e+001 -1.8268e-002 7.6852e+003 2.9074e+001 1.1994e+002
+# -Range: 0-300
+
+FeSO4
+ FeSO4 = + 1.0000 Fe++ + 1.0000 SO4--
+ log_k 2.6565
+ -delta_H -73.0878 kJ/mol # Calculated enthalpy of reaction FeSO4
+# Enthalpy of formation: -928.771 kJ/mol
+ -analytic -2.0794e+002 -7.6891e-002 7.8705e+003 8.3685e+001 1.2287e+002
+# -Range: 0-300
+
+FeV2O4
+ FeV2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 V+++ + 4.0000 H2O
+ log_k 280.5528
+ -delta_H -1733.42 kJ/mol # Calculated enthalpy of reaction FeV2O4
+# Enthalpy of formation: -5.8 kcal/mol
+ -analytic -1.6736e+002 -1.9398e-002 9.5736e+004 5.3582e+001 1.6258e+003
+# -Range: 0-200
+
+Ferrite-Ca
+ CaFe2O4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Fe+++ + 4.0000 H2O
+ log_k 21.5217
+ -delta_H -264.738 kJ/mol # Calculated enthalpy of reaction Ferrite-Ca
+# Enthalpy of formation: -363.494 kcal/mol
+ -analytic -2.8472e+002 -7.5870e-002 2.0688e+004 1.0485e+002 3.2289e+002
+# -Range: 0-300
+
+Ferrite-Cu
+ CuFe2O4 +8.0000 H+ = + 1.0000 Cu++ + 2.0000 Fe+++ + 4.0000 H2O
+ log_k 10.3160
+ -delta_H -211.647 kJ/mol # Calculated enthalpy of reaction Ferrite-Cu
+# Enthalpy of formation: -965.178 kJ/mol
+ -analytic -3.1271e+002 -7.9976e-002 1.8818e+004 1.1466e+002 2.9374e+002
+# -Range: 0-300
+
+Ferrite-Dicalcium
+ Ca2Fe2O5 +10.0000 H+ = + 2.0000 Ca++ + 2.0000 Fe+++ + 5.0000 H2O
+ log_k 56.8331
+ -delta_H -475.261 kJ/mol # Calculated enthalpy of reaction Ferrite-Dicalcium
+# Enthalpy of formation: -2139.26 kJ/mol
+ -analytic -3.6277e+002 -9.5015e-002 3.3898e+004 1.3506e+002 5.2906e+002
+# -Range: 0-300
+
+Ferrite-Mg
+ MgFe2O4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Fe+++ + 4.0000 H2O
+ log_k 21.0551
+ -delta_H -280.056 kJ/mol # Calculated enthalpy of reaction Ferrite-Mg
+# Enthalpy of formation: -1428.42 kJ/mol
+ -analytic -2.8297e+002 -7.4820e-002 2.1333e+004 1.0295e+002 3.3296e+002
+# -Range: 0-300
+
+Ferrite-Zn
+ ZnFe2O4 +8.0000 H+ = + 1.0000 Zn++ + 2.0000 Fe+++ + 4.0000 H2O
+ log_k 11.7342
+ -delta_H -226.609 kJ/mol # Calculated enthalpy of reaction Ferrite-Zn
+# Enthalpy of formation: -1169.29 kJ/mol
+ -analytic -2.9809e+002 -7.7263e-002 1.9067e+004 1.0866e+002 2.9761e+002
+# -Range: 0-300
+
+Ferroselite
+ FeSe2 +0.5000 H2O = + 0.2500 O2 + 1.0000 Fe+++ + 1.0000 H+ + 2.0000 Se--
+ log_k -80.7998
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ferroselite
+# Enthalpy of formation: -25 kcal/mol
+ -analytic -7.2971e+001 -2.4992e-002 -1.6246e+004 2.1860e+001 -2.5348e+002
+# -Range: 0-300
+
+Ferrosilite
+ FeSiO3 +2.0000 H+ = + 1.0000 Fe++ + 1.0000 H2O + 1.0000 SiO2
+ log_k 7.4471
+ -delta_H -60.6011 kJ/mol # Calculated enthalpy of reaction Ferrosilite
+# Enthalpy of formation: -285.658 kcal/mol
+ -analytic 9.0041e+000 3.7917e-003 5.1625e+003 -6.3009e+000 -3.9565e+005
+# -Range: 0-300
+
+Fluorapatite
+ Ca5(PO4)3F +3.0000 H+ = + 1.0000 F- + 3.0000 HPO4-- + 5.0000 Ca++
+ log_k -24.9940
+ -delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite
+# Enthalpy of formation: -6836.12 kJ/mol
+ -analytic -9.3648e+002 -3.2688e-001 2.4398e+004 3.7461e+002 3.8098e+002
+# -Range: 0-300
+
+Fluorite
+ CaF2 = + 1.0000 Ca++ + 2.0000 F-
+ log_k -10.0370
+ -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite
+# Enthalpy of formation: -293 kcal/mol
+ -analytic -2.5036e+002 -8.4183e-002 4.9525e+003 1.0054e+002 7.7353e+001
+# -Range: 0-300
+
+Forsterite
+ Mg2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Mg++
+ log_k 27.8626
+ -delta_H -205.614 kJ/mol # Calculated enthalpy of reaction Forsterite
+# Enthalpy of formation: -520 kcal/mol
+ -analytic -7.6195e+001 -1.4013e-002 1.4763e+004 2.5090e+001 -3.0379e+005
+# -Range: 0-300
+
+Foshagite
+ Ca4Si3O9(OH)2:0.5H2O +8.0000 H+ = + 3.0000 SiO2 + 4.0000 Ca++ + 5.5000 H2O
+ log_k 65.9210
+ -delta_H -359.839 kJ/mol # Calculated enthalpy of reaction Foshagite
+# Enthalpy of formation: -1438.27 kcal/mol
+ -analytic 2.9983e+001 5.5272e-003 2.3427e+004 -1.3879e+001 -8.9461e+005
+# -Range: 0-300
+
+Frankdicksonite
+ BaF2 = + 1.0000 Ba++ + 2.0000 F-
+ log_k -5.7600
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Frankdicksonite
+# Enthalpy of formation: 0 kcal/mol
+
+Freboldite
+ CoSe = + 1.0000 Co++ + 1.0000 Se--
+ log_k -24.3358
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Freboldite
+# Enthalpy of formation: -15.295 kcal/mol
+ -analytic -1.3763e+001 -1.6924e-003 -3.6938e+003 9.3574e-001 -6.2723e+001
+# -Range: 0-200
+
+Ga
+ Ga +3.0000 H+ +0.7500 O2 = + 1.0000 Ga+++ + 1.5000 H2O
+ log_k 92.3567
+ -delta_H -631.368 kJ/mol # Calculated enthalpy of reaction Ga
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -1.3027e+002 -3.9539e-002 3.6027e+004 4.6280e+001 -8.5461e+004
+# -Range: 0-300
+
+Galena
+ PbS +1.0000 H+ = + 1.0000 HS- + 1.0000 Pb++
+ log_k -14.8544
+ -delta_H 83.1361 kJ/mol # Calculated enthalpy of reaction Galena
+# Enthalpy of formation: -23.5 kcal/mol
+ -analytic -1.2124e+002 -4.3477e-002 -1.6463e+003 5.0454e+001 -2.5654e+001
+# -Range: 0-300
+
+Gaylussite
+ CaNa2(CO3)2:5H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 HCO3- + 2.0000 Na+ + 5.0000 H2O
+ log_k 11.1641
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Gaylussite
+# Enthalpy of formation: 0 kcal/mol
+
+Gd
+ Gd +3.0000 H+ +0.7500 O2 = + 1.0000 Gd+++ + 1.5000 H2O
+ log_k 180.7573
+ -delta_H -1106.67 kJ/mol # Calculated enthalpy of reaction Gd
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -3.3949e+002 -6.5698e-002 7.4278e+004 1.2189e+002 -9.7055e+005
+# -Range: 0-300
+
+Gd(OH)3
+ Gd(OH)3 +3.0000 H+ = + 1.0000 Gd+++ + 3.0000 H2O
+ log_k 15.5852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3
+# Enthalpy of formation: 0 kcal/mol
+
+Gd(OH)3(am)
+ Gd(OH)3 +3.0000 H+ = + 1.0000 Gd+++ + 3.0000 H2O
+ log_k 17.9852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3(am)
+# Enthalpy of formation: 0 kcal/mol
+
+Gd2(CO3)3
+ Gd2(CO3)3 +3.0000 H+ = + 2.0000 Gd+++ + 3.0000 HCO3-
+ log_k -3.7136
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2(CO3)3
+# Enthalpy of formation: 0 kcal/mol
+
+Gd2O3
+ Gd2O3 +6.0000 H+ = + 2.0000 Gd+++ + 3.0000 H2O
+ log_k 53.8000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2O3
+# Enthalpy of formation: 0 kcal/mol
+
+GdF3:.5H2O
+ GdF3:.5H2O = + 0.5000 H2O + 1.0000 Gd+++ + 3.0000 F-
+ log_k -16.9000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction GdF3:.5H2O
+# Enthalpy of formation: 0 kcal/mol
+
+GdPO4:10H2O
+ GdPO4:10H2O +1.0000 H+ = + 1.0000 Gd+++ + 1.0000 HPO4-- + 10.0000 H2O
+ log_k -11.9782
+ -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4:10H2O
+# Enthalpy of formation: 0 kcal/mol
+
+Gehlenite
+ Ca2Al2SiO7 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 2.0000 Ca++ + 5.0000 H2O
+ log_k 56.2997
+ -delta_H -489.934 kJ/mol # Calculated enthalpy of reaction Gehlenite
+# Enthalpy of formation: -951.225 kcal/mol
+ -analytic -2.1784e+002 -6.7200e-002 2.9779e+004 7.8488e+001 4.6473e+002
+# -Range: 0-300
+
+Gibbsite
+ Al(OH)3 +3.0000 H+ = + 1.0000 Al+++ + 3.0000 H2O
+ log_k 7.7560
+ -delta_H -102.788 kJ/mol # Calculated enthalpy of reaction Gibbsite
+# Enthalpy of formation: -309.065 kcal/mol
+ -analytic -1.1403e+002 -3.6453e-002 7.7236e+003 4.3134e+001 1.2055e+002
+# -Range: 0-300
+
+Gismondine
+ Ca2Al4Si4O16:9H2O +16.0000 H+ = + 2.0000 Ca++ + 4.0000 Al+++ + 4.0000 SiO2 + 17.0000 H2O
+ log_k 41.7170
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Gismondine
+# Enthalpy of formation: 0 kcal/mol
+
+Glauberite
+ Na2Ca(SO4)2 = + 1.0000 Ca++ + 2.0000 Na+ + 2.0000 SO4--
+ log_k -5.4690
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Glauberite
+# Enthalpy of formation: 0 kcal/mol
+
+Goethite
+ FeOOH +3.0000 H+ = + 1.0000 Fe+++ + 2.0000 H2O
+ log_k 0.5345
+ -delta_H -61.9291 kJ/mol # Calculated enthalpy of reaction Goethite
+# Enthalpy of formation: -559.328 kJ/mol
+ -analytic -6.0331e+001 -1.0847e-002 4.7759e+003 1.9429e+001 8.1122e+001
+# -Range: 0-200
+
+Greenalite
+ Fe3Si2O5(OH)4 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Fe++ + 5.0000 H2O
+ log_k 22.6701
+ -delta_H -165.297 kJ/mol # Calculated enthalpy of reaction Greenalite
+# Enthalpy of formation: -787.778 kcal/mol
+ -analytic -1.4187e+001 -3.8377e-003 1.1710e+004 1.6442e+000 -4.8290e+005
+# -Range: 0-300
+
+Grossular
+ Ca3Al2(SiO4)3 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O
+ log_k 51.9228
+ -delta_H -432.006 kJ/mol # Calculated enthalpy of reaction Grossular
+# Enthalpy of formation: -1582.74 kcal/mol
+ -analytic 2.9389e+001 -2.2478e-002 2.0323e+004 -1.4624e+001 -2.5674e+005
+# -Range: 0-300
+
+Gypsum
+ CaSO4:2H2O = + 1.0000 Ca++ + 1.0000 SO4-- + 2.0000 H2O
+ log_k -4.4823
+ -delta_H -1.66746 kJ/mol # Calculated enthalpy of reaction Gypsum
+# Enthalpy of formation: -2022.69 kJ/mol
+ -analytic -2.4417e+002 -8.3329e-002 5.5958e+003 9.9301e+001 8.7389e+001
+# -Range: 0-300
+
+Gyrolite
+ Ca2Si3O7(OH)2:1.5H2O +4.0000 H+ = + 2.0000 Ca++ + 3.0000 SiO2 + 4.5000 H2O
+ log_k 22.9099
+ -delta_H -82.862 kJ/mol # Calculated enthalpy of reaction Gyrolite
+# Enthalpy of formation: -1176.55 kcal/mol
+ -analytic -2.4416e+001 1.4646e-002 1.6181e+004 2.3723e+000 -1.5369e+006
+# -Range: 0-300
+
+HTcO4
+ HTcO4 = + 1.0000 H+ + 1.0000 TcO4-
+ log_k 5.9566
+ -delta_H -12.324 kJ/mol # Calculated enthalpy of reaction HTcO4
+# Enthalpy of formation: -703.945 kJ/mol
+ -analytic 3.0005e+001 7.6416e-003 -5.3546e+001 -1.0568e+001 -9.1953e-001
+# -Range: 0-200
+
+Haiweeite
+ Ca(UO2)2(Si2O5)3:5H2O +6.0000 H+ = + 1.0000 Ca++ + 2.0000 UO2++ + 6.0000 SiO2 + 8.0000 H2O
+ log_k -7.0413
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Haiweeite
+# Enthalpy of formation: 0 kcal/mol
+
+Halite
+ NaCl = + 1.0000 Cl- + 1.0000 Na+
+ log_k 1.5855
+ -delta_H 3.7405 kJ/mol # Calculated enthalpy of reaction Halite
+# Enthalpy of formation: -98.26 kcal/mol
+ -analytic -1.0163e+002 -3.4761e-002 2.2796e+003 4.2802e+001 3.5602e+001
+# -Range: 0-300
+
+Hatrurite
+ Ca3SiO5 +6.0000 H+ = + 1.0000 SiO2 + 3.0000 Ca++ + 3.0000 H2O
+ log_k 73.4056
+ -delta_H -434.684 kJ/mol # Calculated enthalpy of reaction Hatrurite
+# Enthalpy of formation: -700.234 kcal/mol
+ -analytic -4.5448e+001 -1.9998e-002 2.3800e+004 1.8494e+001 -7.3385e+004
+# -Range: 0-300
+
+Hausmannite
+ Mn3O4 +8.0000 H+ = + 1.0000 Mn++ + 2.0000 Mn+++ + 4.0000 H2O
+ log_k 10.1598
+ -delta_H -268.121 kJ/mol # Calculated enthalpy of reaction Hausmannite
+# Enthalpy of formation: -1387.83 kJ/mol
+ -analytic -2.0600e+002 -2.2214e-002 2.0160e+004 6.2700e+001 3.1464e+002
+# -Range: 0-300
+
+Heazlewoodite
+ Ni3S2 +4.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 HS- + 3.0000 Ni++
+ log_k 28.2477
+ -delta_H -270.897 kJ/mol # Calculated enthalpy of reaction Heazlewoodite
+# Enthalpy of formation: -203.012 kJ/mol
+ -analytic -3.5439e+002 -1.1740e-001 2.1811e+004 1.3919e+002 3.4044e+002
+# -Range: 0-300
+
+Hedenbergite
+ CaFe(SiO3)2 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Fe++ + 2.0000 H2O + 2.0000 SiO2
+ log_k 19.6060
+ -delta_H -124.507 kJ/mol # Calculated enthalpy of reaction Hedenbergite
+# Enthalpy of formation: -678.276 kcal/mol
+ -analytic -1.9473e+001 1.5288e-003 1.2910e+004 2.1729e+000 -9.0058e+005
+# -Range: 0-300
+
+Hematite
+ Fe2O3 +6.0000 H+ = + 2.0000 Fe+++ + 3.0000 H2O
+ log_k 0.1086
+ -delta_H -129.415 kJ/mol # Calculated enthalpy of reaction Hematite
+# Enthalpy of formation: -197.72 kcal/mol
+ -analytic -2.2015e+002 -6.0290e-002 1.1812e+004 8.0253e+001 1.8438e+002
+# -Range: 0-300
+
+Hercynite
+ FeAl2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Al+++ + 4.0000 H2O
+ log_k 28.8484
+ -delta_H -345.961 kJ/mol # Calculated enthalpy of reaction Hercynite
+# Enthalpy of formation: -1966.45 kJ/mol
+ -analytic -3.1848e+002 -7.9501e-002 2.5892e+004 1.1483e+002 4.0412e+002
+# -Range: 0-300
+
+Herzenbergite
+ SnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Sn++
+ log_k -15.5786
+ -delta_H 81.6466 kJ/mol # Calculated enthalpy of reaction Herzenbergite
+# Enthalpy of formation: -25.464 kcal/mol
+ -analytic -1.3576e+002 -4.6594e-002 -1.1572e+003 5.5740e+001 -1.8018e+001
+# -Range: 0-300
+
+Heulandite
+# Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6 +8.6600 H+ = + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O
+ Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6H2O +8.6600 H+ = + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O
+ log_k 3.3506
+ -delta_H -97.2942 kJ/mol # Calculated enthalpy of reaction Heulandite
+# Enthalpy of formation: -10594.5 kJ/mol
+ -analytic -1.8364e+001 2.7879e-002 2.8426e+004 -1.7427e+001 -3.4723e+006
+# -Range: 0-300
+
+Hexahydrite
+ MgSO4:6H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 6.0000 H2O
+ log_k -1.7268
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Hexahydrite
+# Enthalpy of formation: 0 kcal/mol
+
+Hf(s)
+ Hf +4.0000 H+ +1.0000 O2 = + 1.0000 Hf++++ + 2.0000 H2O
+ log_k 189.9795
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Hf
+# Enthalpy of formation: -0.003 kJ/mol
+
+HfB2
+ HfB2 +2.7500 H+ +2.2500 H2O = + 0.7500 B(OH)3 + 1.0000 Hf++++ + 1.2500 BH4-
+ log_k 55.7691
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HfB2
+# Enthalpy of formation: -78.6 kJ/mol
+
+HfBr2
+ HfBr2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 Br-
+ log_k 114.9446
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr2
+# Enthalpy of formation: -98 kJ/mol
+
+HfBr4
+ HfBr4 = + 1.0000 Hf++++ + 4.0000 Br-
+ log_k 48.2921
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr4
+# Enthalpy of formation: -183.1 kJ/mol
+
+HfC
+ HfC +3.0000 H+ +2.0000 O2 = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Hf++++
+ log_k 215.0827
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HfC
+# Enthalpy of formation: -54 kJ/mol
+
+HfCl2
+ HfCl2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 Cl-
+ log_k 109.1624
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl2
+# Enthalpy of formation: -125 kJ/mol
+
+HfCl4
+ HfCl4 = + 1.0000 Hf++++ + 4.0000 Cl-
+ log_k 38.0919
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl4
+# Enthalpy of formation: -236.7 kJ/mol
+
+HfF2
+ HfF2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 F-
+ log_k 81.7647
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HfF2
+# Enthalpy of formation: -235 kJ/mol
+
+HfF4
+ HfF4 = + 1.0000 Hf++++ + 4.0000 F-
+ log_k -19.2307
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HfF4
+# Enthalpy of formation: -461.4 kJ/mol
+
+HfI2
+ HfI2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 I-
+ log_k 117.4971
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HfI2
+# Enthalpy of formation: -65 kJ/mol
+
+HfI4
+ HfI4 = + 1.0000 Hf++++ + 4.0000 I-
+ log_k 54.1798
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HfI4
+# Enthalpy of formation: -118 kJ/mol
+
+HfN
+ HfN +4.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Hf++++ + 1.0000 NH3
+ log_k 69.4646
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HfN
+# Enthalpy of formation: -89.3 kJ/mol
+
+HfO2
+ HfO2 +4.0000 H+ = + 1.0000 Hf++++ + 2.0000 H2O
+ log_k 1.1829
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HfO2
+# Enthalpy of formation: -267.1 kJ/mol
+
+HfS2
+ HfS2 +2.0000 H+ = + 1.0000 Hf++++ + 2.0000 HS-
+ log_k -1.5845
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HfS2
+# Enthalpy of formation: -140 kJ/mol
+
+HfS3
+ HfS3 +1.0000 H+ = + 1.0000 HS- + 1.0000 Hf++++ + 1.0000 S2--
+ log_k -18.9936
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HfS3
+# Enthalpy of formation: -149 kJ/mol
+
+Hg2SO4
+ Hg2SO4 = + 1.0000 Hg2++ + 1.0000 SO4--
+ log_k -6.1170
+ -delta_H 0.30448 kJ/mol # Calculated enthalpy of reaction Hg2SO4
+# Enthalpy of formation: -743.09 kJ/mol
+ -analytic -3.2342e+001 -1.9881e-002 1.6292e+003 1.0781e+001 2.7677e+001
+# -Range: 0-200
+
+Hg2SeO3
+ Hg2SeO3 = + 1.0000 Hg2++ + 1.0000 SeO3--
+ log_k -14.2132
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Hg2SeO3
+# Enthalpy of formation: 0 kcal/mol
+
+HgSeO3
+ HgSeO3 = + 1.0000 Hg++ + 1.0000 SeO3--
+ log_k -13.8957
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HgSeO3
+# Enthalpy of formation: 0 kcal/mol
+
+Hillebrandite
+ Ca2SiO3(OH)2:0.17H2O +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 3.1700 H2O
+ log_k 36.8190
+ -delta_H -203.074 kJ/mol # Calculated enthalpy of reaction Hillebrandite
+# Enthalpy of formation: -637.404 kcal/mol
+ -analytic -1.9360e+001 -7.5176e-003 1.1947e+004 8.0558e+000 -1.4504e+005
+# -Range: 0-300
+
+Hinsdalite
+ Al3PPbSO8(OH)6 +7.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pb++ + 1.0000 SO4-- + 3.0000 Al+++ + 6.0000 H2O
+ log_k 9.8218
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Hinsdalite
+# Enthalpy of formation: 0 kcal/mol
+
+Ho
+ Ho +3.0000 H+ +0.7500 O2 = + 1.0000 Ho+++ + 1.5000 H2O
+ log_k 182.8097
+ -delta_H -1126.75 kJ/mol # Calculated enthalpy of reaction Ho
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -6.5903e+001 -2.8190e-002 5.9370e+004 2.3421e+001 9.2643e+002
+# -Range: 0-300
+
+Ho(OH)3
+ Ho(OH)3 +3.0000 H+ = + 1.0000 Ho+++ + 3.0000 H2O
+ log_k 15.3852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3
+# Enthalpy of formation: 0 kcal/mol
+
+Ho(OH)3(am)
+ Ho(OH)3 +3.0000 H+ = + 1.0000 Ho+++ + 3.0000 H2O
+ log_k 17.7852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3(am)
+# Enthalpy of formation: 0 kcal/mol
+
+Ho2(CO3)3
+ Ho2(CO3)3 +3.0000 H+ = + 2.0000 Ho+++ + 3.0000 HCO3-
+ log_k -2.8136
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2(CO3)3
+# Enthalpy of formation: 0 kcal/mol
+
+Ho2O3
+ Ho2O3 +6.0000 H+ = + 2.0000 Ho+++ + 3.0000 H2O
+ log_k 47.3000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2O3
+# Enthalpy of formation: 0 kcal/mol
+
+HoF3:.5H2O
+ HoF3:.5H2O = + 0.5000 H2O + 1.0000 Ho+++ + 3.0000 F-
+ log_k -16.4000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HoF3:.5H2O
+# Enthalpy of formation: 0 kcal/mol
+
+HoPO4:10H2O
+ HoPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Ho+++ + 10.0000 H2O
+ log_k -11.8782
+ -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4:10H2O
+# Enthalpy of formation: 0 kcal/mol
+
+Hopeite
+ Zn3(PO4)2:4H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Zn++ + 4.0000 H2O
+ log_k -10.6563
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Hopeite
+# Enthalpy of formation: 0 kcal/mol
+
+Huntite
+ CaMg3(CO3)4 +4.0000 H+ = + 1.0000 Ca++ + 3.0000 Mg++ + 4.0000 HCO3-
+ log_k 10.3010
+ -delta_H -171.096 kJ/mol # Calculated enthalpy of reaction Huntite
+# Enthalpy of formation: -1082.6 kcal/mol
+ -analytic -6.5000e+002 -1.9671e-001 2.4815e+004 2.5688e+002 3.8740e+002
+# -Range: 0-300
+
+Hydroboracite
+ MgCaB6O11:6H2O +4.0000 H+ +1.0000 H2O = + 1.0000 Ca++ + 1.0000 Mg++ + 6.0000 B(OH)3
+ log_k 20.3631
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Hydroboracite
+# Enthalpy of formation: 0 kcal/mol
+
+Hydrocerussite
+ Pb3(CO3)2(OH)2 +4.0000 H+ = + 2.0000 H2O + 2.0000 HCO3- + 3.0000 Pb++
+ log_k 1.8477
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrocerussite
+# Enthalpy of formation: 0 kcal/mol
+
+Hydromagnesite
+ Mg5(CO3)4(OH)2:4H2O +6.0000 H+ = + 4.0000 HCO3- + 5.0000 Mg++ + 6.0000 H2O
+ log_k 30.8539
+ -delta_H -289.696 kJ/mol # Calculated enthalpy of reaction Hydromagnesite
+# Enthalpy of formation: -1557.09 kcal/mol
+ -analytic -7.9288e+002 -2.1448e-001 3.6749e+004 3.0888e+002 5.7367e+002
+# -Range: 0-300
+
+Hydrophilite
+ CaCl2 = + 1.0000 Ca++ + 2.0000 Cl-
+ log_k 11.7916
+ -delta_H -81.4545 kJ/mol # Calculated enthalpy of reaction Hydrophilite
+# Enthalpy of formation: -795.788 kJ/mol
+ -analytic -2.2278e+002 -8.1414e-002 9.0298e+003 9.2349e+001 1.4097e+002
+# -Range: 0-300
+
+Hydroxylapatite
+ Ca5(OH)(PO4)3 +4.0000 H+ = + 1.0000 H2O + 3.0000 HPO4-- + 5.0000 Ca++
+ log_k -3.0746
+ -delta_H -191.982 kJ/mol # Calculated enthalpy of reaction Hydroxylapatite
+# Enthalpy of formation: -6685.52 kJ/mol
+ -analytic -8.5221e+002 -2.9430e-001 2.8125e+004 3.4044e+002 4.3911e+002
+# -Range: 0-300
+
+Hydrozincite
+ Zn5(OH)6(CO3)2 +8.0000 H+ = + 2.0000 HCO3- + 5.0000 Zn++ + 6.0000 H2O
+ log_k 30.3076
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrozincite
+# Enthalpy of formation: 0 kcal/mol
+
+I2
+ I2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 I-
+ log_k -24.8084
+ -delta_H 165.967 kJ/mol # Calculated enthalpy of reaction I2
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -1.7135e+002 -6.2810e-002 -4.7225e+003 7.3181e+001 -7.3640e+001
+# -Range: 0-300
+
+Ice
+ H2O = + 1.0000 H2O
+ log_k 0.1387
+ -delta_H 6.74879 kJ/mol # Calculated enthalpy of reaction Ice
+# Enthalpy of formation: -69.93 kcal/mol
+ -analytic -2.3260e+001 4.7948e-004 7.7351e+002 8.3499e+000 1.3143e+001
+# -Range: 0-200
+
+Illite
+ K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 +8.0000 H+ = + 0.2500 Mg++ + 0.6000 K+ + 2.3000 Al+++ + 3.5000 SiO2 + 5.0000 H2O
+ log_k 9.0260
+ -delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite
+# Enthalpy of formation: -1394.71 kcal/mol
+ -analytic 2.6069e+001 -1.2553e-003 1.3670e+004 -2.0232e+001 -1.1204e+006
+# -Range: 0-300
+
+Ilmenite
+ FeTiO3 +2.0000 H+ +1.0000 H2O = + 1.0000 Fe++ + 1.0000 Ti(OH)4
+ log_k 0.9046
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ilmenite
+# Enthalpy of formation: -1236.65 kJ/mol
+
+In
+ In +3.0000 H+ +0.7500 O2 = + 1.0000 In+++ + 1.5000 H2O
+ log_k 81.6548
+ -delta_H -524.257 kJ/mol # Calculated enthalpy of reaction In
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -1.1773e+002 -3.7657e-002 3.1802e+004 4.2438e+001 -9.6348e+004
+# -Range: 0-300
+
+Jadeite
+ NaAl(SiO3)2 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 2.0000 SiO2
+ log_k 8.3888
+ -delta_H -84.4415 kJ/mol # Calculated enthalpy of reaction Jadeite
+# Enthalpy of formation: -722.116 kcal/mol
+ -analytic 1.5934e+000 5.0757e-003 9.5602e+003 -7.0164e+000 -8.4454e+005
+# -Range: 0-300
+
+Jarosite
+ KFe3(SO4)2(OH)6 +6.0000 H+ = + 1.0000 K+ + 2.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O
+ log_k -9.3706
+ -delta_H -191.343 kJ/mol # Calculated enthalpy of reaction Jarosite
+# Enthalpy of formation: -894.79 kcal/mol
+ -analytic -1.0813e+002 -5.0381e-002 9.6893e+003 3.2832e+001 1.6457e+002
+# -Range: 0-200
+
+Jarosite-Na
+ NaFe3(SO4)2(OH)6 +6.0000 H+ = + 1.0000 Na+ + 2.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O
+ log_k -5.4482
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Jarosite-Na
+# Enthalpy of formation: 0 kcal/mol
+
+K
+ K +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 K+
+ log_k 70.9861
+ -delta_H -392.055 kJ/mol # Calculated enthalpy of reaction K
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -3.1102e+001 -1.0003e-002 2.1338e+004 1.3534e+001 3.3296e+002
+# -Range: 0-300
+
+K-Feldspar
+ KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2
+ log_k -0.2753
+ -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction K-Feldspar
+# Enthalpy of formation: -949.188 kcal/mol
+ -analytic -1.0684e+000 1.3111e-002 1.1671e+004 -9.9129e+000 -1.5855e+006
+# -Range: 0-300
+
+K2CO3:1.5H2O
+ K2CO3:1.5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.5000 H2O + 2.0000 K+
+ log_k 13.3785
+ -delta_H 0 # Not possible to calculate enthalpy of reaction K2CO3:1.5H2O
+# Enthalpy of formation: 0 kcal/mol
+
+K2O
+ K2O +2.0000 H+ = + 1.0000 H2O + 2.0000 K+
+ log_k 84.0405
+ -delta_H -427.006 kJ/mol # Calculated enthalpy of reaction K2O
+# Enthalpy of formation: -86.8 kcal/mol
+ -analytic -1.8283e+001 -5.2255e-003 2.3184e+004 1.0553e+001 3.6177e+002
+# -Range: 0-300
+
+K2Se
+ K2Se = + 1.0000 Se-- + 2.0000 K+
+ log_k 11.2925
+ -delta_H 0 # Not possible to calculate enthalpy of reaction K2Se
+# Enthalpy of formation: -92 kcal/mol
+ -analytic 1.8182e+001 7.8828e-003 2.6345e+003 -7.3075e+000 4.4732e+001
+# -Range: 0-200
+
+K2UO4
+ K2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 K+
+ log_k 33.8714
+ -delta_H -174.316 kJ/mol # Calculated enthalpy of reaction K2UO4
+# Enthalpy of formation: -1920.7 kJ/mol
+ -analytic -7.0905e+001 -2.5680e-003 1.2244e+004 2.6056e+001 2.0794e+002
+# -Range: 0-200
+
+K3H(SO4)2
+ K3H(SO4)2 = + 1.0000 H+ + 2.0000 SO4-- + 3.0000 K+
+ log_k -3.6233
+ -delta_H 0 # Not possible to calculate enthalpy of reaction K3H(SO4)2
+# Enthalpy of formation: 0 kcal/mol
+
+K8H4(CO3)6:3H2O
+ K8H4(CO3)6:3H2O +2.0000 H+ = + 3.0000 H2O + 6.0000 HCO3- + 8.0000 K+
+ log_k 27.7099
+ -delta_H 0 # Not possible to calculate enthalpy of reaction K8H4(CO3)6:3H2O
+# Enthalpy of formation: 0 kcal/mol
+
+KAl(SO4)2
+ KAl(SO4)2 = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 SO4--
+ log_k 3.3647
+ -delta_H -139.485 kJ/mol # Calculated enthalpy of reaction KAl(SO4)2
+# Enthalpy of formation: -2470.29 kJ/mol
+ -analytic -4.2785e+002 -1.6303e-001 1.5311e+004 1.7312e+002 2.3904e+002
+# -Range: 0-300
+
+KBr
+ KBr = + 1.0000 Br- + 1.0000 K+
+ log_k 1.0691
+ -delta_H 20.125 kJ/mol # Calculated enthalpy of reaction KBr
+# Enthalpy of formation: -393.798 kJ/mol
+ -analytic -7.3164e+001 -3.1240e-002 4.8140e+002 3.3104e+001 7.5336e+000
+# -Range: 0-300
+
+KMgCl3
+ KMgCl3 = + 1.0000 K+ + 1.0000 Mg++ + 3.0000 Cl-
+ log_k 21.2618
+ -delta_H -132.768 kJ/mol # Calculated enthalpy of reaction KMgCl3
+# Enthalpy of formation: -1086.6 kJ/mol
+ -analytic -8.4641e+000 -3.2688e-002 5.1496e+003 8.9652e+000 8.7450e+001
+# -Range: 0-200
+
+KMgCl3:2H2O
+ KMgCl3:2H2O = + 1.0000 K+ + 1.0000 Mg++ + 2.0000 H2O + 3.0000 Cl-
+ log_k 13.9755
+ -delta_H -76.8449 kJ/mol # Calculated enthalpy of reaction KMgCl3:2H2O
+# Enthalpy of formation: -1714.2 kJ/mol
+ -analytic -5.9982e+001 -3.3015e-002 4.6174e+003 2.7602e+001 7.8431e+001
+# -Range: 0-200
+
+KNaCO3:6H2O
+ KNaCO3:6H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 K+ + 1.0000 Na+ + 6.0000 H2O
+ log_k 10.2593
+ -delta_H 0 # Not possible to calculate enthalpy of reaction KNaCO3:6H2O
+# Enthalpy of formation: 0 kcal/mol
+
+KTcO4
+ KTcO4 = + 1.0000 K+ + 1.0000 TcO4-
+ log_k -2.2667
+ -delta_H 53.2363 kJ/mol # Calculated enthalpy of reaction KTcO4
+# Enthalpy of formation: -1021.67 kJ/mol
+ -analytic 1.8058e+001 -8.4795e-004 -2.3985e+003 -4.1788e+000 -1.5029e+005
+# -Range: 0-300
+
+KUO2AsO4
+ KUO2AsO4 +2.0000 H+ = + 1.0000 H2AsO4- + 1.0000 K+ + 1.0000 UO2++
+ log_k -4.1741
+ -delta_H 0 # Not possible to calculate enthalpy of reaction KUO2AsO4
+# Enthalpy of formation: 0 kcal/mol
+
+Kainite
+ KMgClSO4:3H2O = + 1.0000 Cl- + 1.0000 K+ + 1.0000 Mg++ + 1.0000 SO4-- + 3.0000 H2O
+ log_k -0.3114
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Kainite
+# Enthalpy of formation: 0 kcal/mol
+
+Kalicinite
+ KHCO3 = + 1.0000 HCO3- + 1.0000 K+
+ log_k 0.2837
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Kalicinite
+# Enthalpy of formation: 0 kcal/mol
+
+Kalsilite
+ KAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 1.0000 SiO2 + 2.0000 H2O
+ log_k 10.8987
+ -delta_H -108.583 kJ/mol # Calculated enthalpy of reaction Kalsilite
+# Enthalpy of formation: -509.408 kcal/mol
+ -analytic -6.7595e+000 -7.4301e-003 6.5380e+003 1.8999e-001 -2.2880e+005
+# -Range: 0-300
+
+Kaolinite
+ Al2Si2O5(OH)4 +6.0000 H+ = + 2.0000 Al+++ + 2.0000 SiO2 + 5.0000 H2O
+ log_k 6.8101
+ -delta_H -151.779 kJ/mol # Calculated enthalpy of reaction Kaolinite
+# Enthalpy of formation: -982.221 kcal/mol
+ -analytic 1.6835e+001 -7.8939e-003 7.7636e+003 -1.2190e+001 -3.2354e+005
+# -Range: 0-300
+
+Karelianite
+ V2O3 +6.0000 H+ = + 2.0000 V+++ + 3.0000 H2O
+ log_k 9.9424
+ -delta_H -160.615 kJ/mol # Calculated enthalpy of reaction Karelianite
+# Enthalpy of formation: -1218.98 kJ/mol
+ -analytic -2.7961e+001 -7.1499e-003 6.7749e+003 5.8146e+000 2.6039e+005
+# -Range: 0-300
+
+Kasolite
+ Pb(UO2)SiO4:H2O +4.0000 H+ = + 1.0000 Pb++ + 1.0000 SiO2 + 1.0000 UO2++ + 3.0000 H2O
+ log_k 7.2524
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Kasolite
+# Enthalpy of formation: 0 kcal/mol
+
+Katoite
+ Ca3Al2H12O12 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 12.0000 H2O
+ log_k 78.9437
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Katoite
+# Enthalpy of formation: 0 kcal/mol
+
+Kieserite
+ MgSO4:H2O = + 1.0000 H2O + 1.0000 Mg++ + 1.0000 SO4--
+ log_k -0.2670
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Kieserite
+# Enthalpy of formation: 0 kcal/mol
+
+Klockmannite
+ CuSe = + 1.0000 Cu++ + 1.0000 Se--
+ log_k -41.6172
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Klockmannite
+# Enthalpy of formation: -10 kcal/mol
+ -analytic -2.3021e+001 -2.1458e-003 -8.5938e+003 4.3900e+000 -1.4593e+002
+# -Range: 0-200
+
+Krutaite
+ CuSe2 +1.0000 H2O = + 0.5000 O2 + 1.0000 Cu++ + 2.0000 H+ + 2.0000 Se--
+ log_k -107.6901
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Krutaite
+# Enthalpy of formation: -11.5 kcal/mol
+ -analytic -3.7735e+001 -8.7548e-004 -2.6352e+004 7.5528e+000 -4.4749e+002
+# -Range: 0-200
+
+Kyanite
+ Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O
+ log_k 15.6740
+ -delta_H -230.919 kJ/mol # Calculated enthalpy of reaction Kyanite
+# Enthalpy of formation: -616.897 kcal/mol
+ -analytic -7.3335e+001 -3.2853e-002 1.2166e+004 2.3412e+001 1.8986e+002
+# -Range: 0-300
+
+La
+ La +3.0000 H+ +0.7500 O2 = + 1.0000 La+++ + 1.5000 H2O
+ log_k 184.7155
+ -delta_H -1129.26 kJ/mol # Calculated enthalpy of reaction La
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -5.9508e+001 -2.7578e-002 5.9327e+004 2.1589e+001 9.2577e+002
+# -Range: 0-300
+
+La(OH)3
+ La(OH)3 +3.0000 H+ = + 1.0000 La+++ + 3.0000 H2O
+ log_k 20.2852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3
+# Enthalpy of formation: 0 kcal/mol
+
+La(OH)3(am)
+ La(OH)3 +3.0000 H+ = + 1.0000 La+++ + 3.0000 H2O
+ log_k 23.4852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3(am)
+# Enthalpy of formation: 0 kcal/mol
+
+La2(CO3)3:8H2O
+ La2(CO3)3:8H2O +3.0000 H+ = + 2.0000 La+++ + 3.0000 HCO3- + 8.0000 H2O
+ log_k -4.3136
+ -delta_H 0 # Not possible to calculate enthalpy of reaction La2(CO3)3:8H2O
+# Enthalpy of formation: 0 kcal/mol
+
+La2O3
+ La2O3 +6.0000 H+ = + 2.0000 La+++ + 3.0000 H2O
+ log_k 66.2000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction La2O3
+# Enthalpy of formation: 0 kcal/mol
+
+LaCl3
+ LaCl3 = + 1.0000 La+++ + 3.0000 Cl-
+ log_k 14.4000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3
+# Enthalpy of formation: 0 kcal/mol
+
+LaCl3:7H2O
+ LaCl3:7H2O = + 1.0000 La+++ + 3.0000 Cl- + 7.0000 H2O
+ log_k 4.7000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3:7H2O
+# Enthalpy of formation: 0 kcal/mol
+
+LaF3:.5H2O
+ LaF3:.5H2O = + 0.5000 H2O + 1.0000 La+++ + 3.0000 F-
+ log_k -18.7000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction LaF3:.5H2O
+# Enthalpy of formation: 0 kcal/mol
+
+LaPO4:10H2O
+ LaPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 La+++ + 10.0000 H2O
+ log_k -12.3782
+ -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4:10H2O
+# Enthalpy of formation: 0 kcal/mol
+
+Lammerite
+ Cu3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Cu++
+ log_k 1.5542
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Lammerite
+# Enthalpy of formation: 0 kcal/mol
+Lanarkite
+ Pb2(SO4)O +2.0000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 2.0000 Pb++
+ log_k -0.4692
+ -delta_H -22.014 kJ/mol # Calculated enthalpy of reaction Lanarkite
+# Enthalpy of formation: -1171.59 kJ/mol
+ -analytic 5.1071e+000 -1.6655e-002 0.0000e+000 0.0000e+000 -5.5660e+004
+# -Range: 0-200
+
+Lansfordite
+ MgCO3:5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ + 5.0000 H2O
+ log_k 4.8409
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Lansfordite
+# Enthalpy of formation: 0 kcal/mol
+
+Larnite
+ Ca2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 2.0000 H2O
+ log_k 38.4665
+ -delta_H -227.061 kJ/mol # Calculated enthalpy of reaction Larnite
+# Enthalpy of formation: -551.74 kcal/mol
+ -analytic 2.6900e+001 -2.1833e-003 1.0900e+004 -9.5257e+000 -7.2537e+004
+# -Range: 0-300
+
+Laumontite
+ CaAl2Si4O12:4H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 SiO2 + 8.0000 H2O
+ log_k 13.6667
+ -delta_H -184.657 kJ/mol # Calculated enthalpy of reaction Laumontite
+# Enthalpy of formation: -1728.66 kcal/mol
+ -analytic 1.1904e+000 8.1763e-003 1.9005e+004 -1.4561e+001 -1.5851e+006
+# -Range: 0-300
+
+Laurite
+ RuS2 = + 1.0000 Ru++ + 1.0000 S2--
+ log_k -73.2649
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Laurite
+# Enthalpy of formation: -199.586 kJ/mol
+
+Lawrencite
+ FeCl2 = + 1.0000 Fe++ + 2.0000 Cl-
+ log_k 9.0945
+ -delta_H -84.7665 kJ/mol # Calculated enthalpy of reaction Lawrencite
+# Enthalpy of formation: -341.65 kJ/mol
+ -analytic -2.2798e+002 -8.1819e-002 9.2620e+003 9.3097e+001 1.4459e+002
+# -Range: 0-300
+
+Lawsonite
+ CaAl2Si2O7(OH)2:H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 2.0000 SiO2 + 6.0000 H2O
+ log_k 22.2132
+ -delta_H -244.806 kJ/mol # Calculated enthalpy of reaction Lawsonite
+# Enthalpy of formation: -1158.1 kcal/mol
+ -analytic 1.3995e+001 -1.7668e-002 1.0119e+004 -8.3100e+000 1.5789e+002
+# -Range: 0-300
+
+Leonite
+ K2Mg(SO4)2:4H2O = + 1.0000 Mg++ + 2.0000 K+ + 2.0000 SO4-- + 4.0000 H2O
+ log_k -4.1123
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Leonite
+# Enthalpy of formation: 0 kcal/mol
+
+Li
+ Li +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Li+
+ log_k 72.7622
+ -delta_H -418.339 kJ/mol # Calculated enthalpy of reaction Li
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -1.0227e+002 -1.8118e-002 2.6262e+004 3.8056e+001 -1.6166e+005
+# -Range: 0-300
+
+Li2Se
+ Li2Se +1.5000 O2 = + 1.0000 SeO3-- + 2.0000 Li+
+ log_k 102.8341
+ -delta_H -646.236 kJ/mol # Calculated enthalpy of reaction Li2Se
+# Enthalpy of formation: -96 kcal/mol
+ -analytic 1.1933e+002 -6.9663e-003 2.7509e+004 -4.3124e+001 4.6710e+002
+# -Range: 0-200
+
+Li2UO4
+ Li2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Li+
+ log_k 27.8421
+ -delta_H -179.384 kJ/mol # Calculated enthalpy of reaction Li2UO4
+# Enthalpy of formation: -1968.2 kJ/mol
+ -analytic -1.4470e+002 -1.2024e-002 1.4899e+004 5.0984e+001 2.5306e+002
+# -Range: 0-200
+
+LiUO2AsO4
+ LiUO2AsO4 +2.0000 H+ = + 1.0000 H2AsO4- + 1.0000 Li+ + 1.0000 UO2++
+ log_k -0.7862
+ -delta_H 0 # Not possible to calculate enthalpy of reaction LiUO2AsO4
+# Enthalpy of formation: 0 kcal/mol
+
+Lime
+ CaO +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O
+ log_k 32.5761
+ -delta_H -193.832 kJ/mol # Calculated enthalpy of reaction Lime
+# Enthalpy of formation: -151.79 kcal/mol
+ -analytic -7.2686e+001 -1.7654e-002 1.2199e+004 2.8128e+001 1.9037e+002
+# -Range: 0-300
+
+Linnaeite
+ Co3S4 +4.0000 H+ = + 1.0000 Co++ + 2.0000 Co+++ + 4.0000 HS-
+ log_k -106.9017
+ -delta_H 420.534 kJ/mol # Calculated enthalpy of reaction Linnaeite
+# Enthalpy of formation: -85.81 kcal/mol
+ -analytic -6.0034e+002 -2.0179e-001 -9.2145e+003 2.3618e+002 -1.4361e+002
+# -Range: 0-300
+
+Litharge
+ PbO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++
+ log_k 12.6388
+ -delta_H -65.9118 kJ/mol # Calculated enthalpy of reaction Litharge
+# Enthalpy of formation: -219.006 kJ/mol
+ -analytic -1.8683e+001 -2.0211e-003 4.1876e+003 7.2239e+000 7.1118e+001
+# -Range: 0-200
+
+Lopezite
+ K2Cr2O7 +1.0000 H2O = + 2.0000 CrO4-- + 2.0000 H+ + 2.0000 K+
+ log_k -17.4366
+ -delta_H 81.9227 kJ/mol # Calculated enthalpy of reaction Lopezite
+# Enthalpy of formation: -493.003 kcal/mol
+ -analytic 7.8359e+001 -2.2908e-002 -9.3812e+003 -2.3245e+001 -1.5933e+002
+# -Range: 0-200
+
+Lu
+ Lu +3.0000 H+ +0.7500 O2 = + 1.0000 Lu+++ + 1.5000 H2O
+ log_k 181.3437
+ -delta_H -1122.15 kJ/mol # Calculated enthalpy of reaction Lu
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -6.8950e+001 -2.8643e-002 5.9209e+004 2.4332e+001 9.2392e+002
+# -Range: 0-300
+
+Lu(OH)3
+ Lu(OH)3 +3.0000 H+ = + 1.0000 Lu+++ + 3.0000 H2O
+ log_k 14.4852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3
+# Enthalpy of formation: 0 kcal/mol
+
+Lu(OH)3(am)
+ Lu(OH)3 +3.0000 H+ = + 1.0000 Lu+++ + 3.0000 H2O
+ log_k 18.9852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3(am)
+# Enthalpy of formation: 0 kcal/mol
+
+Lu2(CO3)3
+ Lu2(CO3)3 +3.0000 H+ = + 2.0000 Lu+++ + 3.0000 HCO3-
+ log_k -2.0136
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2(CO3)3
+# Enthalpy of formation: 0 kcal/mol
+
+Lu2O3
+ Lu2O3 +6.0000 H+ = + 2.0000 Lu+++ + 3.0000 H2O
+ log_k 45.0000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2O3
+# Enthalpy of formation: 0 kcal/mol
+
+LuF3:.5H2O
+ LuF3:.5H2O = + 0.5000 H2O + 1.0000 Lu+++ + 3.0000 F-
+ log_k -15.9000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction LuF3:.5H2O
+# Enthalpy of formation: 0 kcal/mol
+
+LuPO4:10H2O
+ LuPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Lu+++ + 10.0000 H2O
+ log_k -11.6782
+ -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4:10H2O
+# Enthalpy of formation: 0 kcal/mol
+
+Magnesiochromite
+ MgCr2O4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Cr+++ + 4.0000 H2O
+ log_k 21.6927
+ -delta_H -302.689 kJ/mol # Calculated enthalpy of reaction Magnesiochromite
+# Enthalpy of formation: -1783.6 kJ/mol
+ -analytic -1.7376e+002 -8.7429e-003 2.1600e+004 5.0762e+001 3.6685e+002
+# -Range: 0-200
+
+Magnesite
+ MgCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++
+ log_k 2.2936
+ -delta_H -44.4968 kJ/mol # Calculated enthalpy of reaction Magnesite
+# Enthalpy of formation: -265.63 kcal/mol
+ -analytic -1.6665e+002 -4.9469e-002 6.4344e+003 6.5506e+001 1.0045e+002
+# -Range: 0-300
+
+Magnetite
+ Fe3O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Fe+++ + 4.0000 H2O
+ log_k 10.4724
+ -delta_H -216.597 kJ/mol # Calculated enthalpy of reaction Magnetite
+# Enthalpy of formation: -267.25 kcal/mol
+ -analytic -3.0510e+002 -7.9919e-002 1.8709e+004 1.1178e+002 2.9203e+002
+# -Range: 0-300
+
+Malachite
+ Cu2CO3(OH)2 +3.0000 H+ = + 1.0000 HCO3- + 2.0000 Cu++ + 2.0000 H2O
+ log_k 5.9399
+ -delta_H -76.2827 kJ/mol # Calculated enthalpy of reaction Malachite
+# Enthalpy of formation: -251.9 kcal/mol
+ -analytic -2.7189e+002 -6.9454e-002 1.1451e+004 1.0511e+002 1.7877e+002
+# -Range: 0-300
+
+Manganite
+ MnO(OH) +3.0000 H+ = + 1.0000 Mn+++ + 2.0000 H2O
+ log_k -0.1646
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Manganite
+# Enthalpy of formation: 0 kcal/mol
+
+Manganosite
+ MnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Mn++
+ log_k 17.9240
+ -delta_H -121.215 kJ/mol # Calculated enthalpy of reaction Manganosite
+# Enthalpy of formation: -92.07 kcal/mol
+ -analytic -8.4114e+001 -1.8490e-002 8.7792e+003 3.1561e+001 1.3702e+002
+# -Range: 0-300
+
+Margarite
+ CaAl4Si2O10(OH)2 +14.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 4.0000 Al+++ + 8.0000 H2O
+ log_k 41.0658
+ -delta_H -522.192 kJ/mol # Calculated enthalpy of reaction Margarite
+# Enthalpy of formation: -1485.8 kcal/mol
+ -analytic -2.3138e+002 -8.2788e-002 3.0154e+004 7.9148e+001 4.7060e+002
+# -Range: 0-300
+
+Massicot
+ PbO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++
+ log_k 12.8210
+ -delta_H -67.6078 kJ/mol # Calculated enthalpy of reaction Massicot
+# Enthalpy of formation: -217.31 kJ/mol
+ -analytic -1.8738e+001 -2.0125e-003 4.2739e+003 7.2018e+000 7.2584e+001
+# -Range: 0-200
+
+Matlockite
+ PbFCl = + 1.0000 Cl- + 1.0000 F- + 1.0000 Pb++
+ log_k -9.4300
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Matlockite
+# Enthalpy of formation: 0 kcal/mol
+
+Maximum_Microcline
+ KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2
+ log_k -0.2753
+ -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction Maximum_Microcline
+# Enthalpy of formation: -949.188 kcal/mol
+ -analytic -9.4387e+000 1.3561e-002 1.2656e+004 -7.4925e+000 -1.6795e+006
+# -Range: 0-300
+
+Mayenite
+ Ca12Al14O33 +66.0000 H+ = + 12.0000 Ca++ + 14.0000 Al+++ + 33.0000 H2O
+ log_k 494.2199
+ -delta_H -4056.77 kJ/mol # Calculated enthalpy of reaction Mayenite
+# Enthalpy of formation: -4644 kcal/mol
+ -analytic -1.4778e+003 -2.9898e-001 2.4918e+005 4.9518e+002 4.2319e+003
+# -Range: 0-200
+
+Melanterite
+ FeSO4:7H2O = + 1.0000 Fe++ + 1.0000 SO4-- + 7.0000 H2O
+ log_k -2.3490
+ -delta_H 11.7509 kJ/mol # Calculated enthalpy of reaction Melanterite
+# Enthalpy of formation: -3014.48 kJ/mol
+ -analytic -2.6230e+002 -7.2469e-002 6.5854e+003 1.0484e+002 1.0284e+002
+# -Range: 0-300
+
+Mercallite
+ KHSO4 = + 1.0000 H+ + 1.0000 K+ + 1.0000 SO4--
+ log_k -1.4389
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Mercallite
+# Enthalpy of formation: 0 kcal/mol
+
+Merwinite
+ MgCa3(SiO4)2 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 SiO2 + 3.0000 Ca++ + 4.0000 H2O
+ log_k 68.5140
+ -delta_H -430.069 kJ/mol # Calculated enthalpy of reaction Merwinite
+# Enthalpy of formation: -1090.8 kcal/mol
+ -analytic -2.2524e+002 -4.2525e-002 3.5619e+004 7.9984e+001 -9.8259e+005
+# -Range: 0-300
+
+Mesolite
+ Na.676Ca.657Al1.99Si3.01O10:2.647H2O +7.9600 H+ = + 0.6570 Ca++ + 0.6760 Na+ + 1.9900 Al+++ + 3.0100 SiO2 + 6.6270 H2O
+ log_k 13.6191
+ -delta_H -179.744 kJ/mol # Calculated enthalpy of reaction Mesolite
+# Enthalpy of formation: -5947.05 kJ/mol
+ -analytic 7.1993e+000 5.9356e-003 1.4717e+004 -1.3627e+001 -9.8863e+005
+# -Range: 0-300
+
+Metacinnabar
+ HgS +1.0000 H+ = + 1.0000 HS- + 1.0000 Hg++
+ log_k -38.5979
+ -delta_H 203.426 kJ/mol # Calculated enthalpy of reaction Metacinnabar
+# Enthalpy of formation: -11.8 kcal/mol
+ -analytic -1.5399e+002 -4.6740e-002 -6.7875e+003 6.1456e+001 -1.0587e+002
+# -Range: 0-300
+
+Mg
+ Mg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mg++
+ log_k 122.5365
+ -delta_H -745.731 kJ/mol # Calculated enthalpy of reaction Mg
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -6.5988e+001 -1.9356e-002 4.0318e+004 2.3862e+001 6.2914e+002
+# -Range: 0-300
+
+Mg1.25SO4(OH)0.5:0.5H2O
+ Mg1.25SO4(OH)0.5:0.5H2O +0.5000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 1.2500 Mg++
+ log_k 5.2600
+ -delta_H -97.1054 kJ/mol # Calculated enthalpy of reaction Mg1.25SO4(OH)0.5:0.5H2O
+# Enthalpy of formation: -401.717 kcal/mol
+ -analytic -2.6791e+002 -8.7078e-002 1.1090e+004 1.0583e+002 1.7312e+002
+# -Range: 0-300
+
+Mg1.5SO4(OH)
+ Mg1.5SO4(OH) +1.0000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 1.5000 Mg++
+ log_k 9.2551
+ -delta_H -125.832 kJ/mol # Calculated enthalpy of reaction Mg1.5SO4(OH)
+# Enthalpy of formation: -422.693 kcal/mol
+ -analytic -2.8698e+002 -9.1970e-002 1.3088e+004 1.1304e+002 2.0432e+002
+# -Range: 0-300
+
+Mg2V2O7
+ Mg2V2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 Mg++ + 2.0000 VO4---
+ log_k -30.9025
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Mg2V2O7
+# Enthalpy of formation: -2836.23 kJ/mol
+
+MgBr2
+ MgBr2 = + 1.0000 Mg++ + 2.0000 Br-
+ log_k 28.5302
+ -delta_H -190.15 kJ/mol # Calculated enthalpy of reaction MgBr2
+# Enthalpy of formation: -124 kcal/mol
+ -analytic -2.1245e+002 -7.6168e-002 1.4466e+004 8.6940e+001 2.2579e+002
+# -Range: 0-300
+
+MgBr2:6H2O
+ MgBr2:6H2O = + 1.0000 Mg++ + 2.0000 Br- + 6.0000 H2O
+ log_k 5.1656
+ -delta_H -14.2682 kJ/mol # Calculated enthalpy of reaction MgBr2:6H2O
+# Enthalpy of formation: -2409.73 kJ/mol
+ -analytic -1.3559e+002 -1.6479e-002 5.8571e+003 5.0924e+001 9.9508e+001
+# -Range: 0-200
+
+MgCl2:2H2O
+ MgCl2:2H2O = + 1.0000 Mg++ + 2.0000 Cl- + 2.0000 H2O
+ log_k 12.7763
+ -delta_H -92.0895 kJ/mol # Calculated enthalpy of reaction MgCl2:2H2O
+# Enthalpy of formation: -1279.71 kJ/mol
+ -analytic -2.5409e+002 -8.1413e-002 1.0941e+004 1.0281e+002 1.7080e+002
+# -Range: 0-300
+
+MgCl2:4H2O
+ MgCl2:4H2O = + 1.0000 Mg++ + 2.0000 Cl- + 4.0000 H2O
+ log_k 7.3581
+ -delta_H -44.4602 kJ/mol # Calculated enthalpy of reaction MgCl2:4H2O
+# Enthalpy of formation: -1899.01 kJ/mol
+ -analytic -2.7604e+002 -8.1648e-002 9.5501e+003 1.1140e+002 1.4910e+002
+# -Range: 0-300
+
+MgCl2:H2O
+ MgCl2:H2O = + 1.0000 H2O + 1.0000 Mg++ + 2.0000 Cl-
+ log_k 16.1187
+ -delta_H -119.326 kJ/mol # Calculated enthalpy of reaction MgCl2:H2O
+# Enthalpy of formation: -966.631 kJ/mol
+ -analytic -2.4414e+002 -8.1310e-002 1.1862e+004 9.8878e+001 1.8516e+002
+# -Range: 0-300
+
+MgOHCl
+ MgOHCl +1.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 Mg++
+ log_k 15.9138
+ -delta_H -118.897 kJ/mol # Calculated enthalpy of reaction MgOHCl
+# Enthalpy of formation: -191.2 kcal/mol
+ -analytic -1.6614e+002 -4.9715e-002 1.0311e+004 6.5578e+001 1.6093e+002
+# -Range: 0-300
+
+MgSO4
+ MgSO4 = + 1.0000 Mg++ + 1.0000 SO4--
+ log_k 4.8781
+ -delta_H -90.6421 kJ/mol # Calculated enthalpy of reaction MgSO4
+# Enthalpy of formation: -1284.92 kJ/mol
+ -analytic -2.2439e+002 -7.9688e-002 9.3058e+003 8.9622e+001 1.4527e+002
+# -Range: 0-300
+
+MgSeO3
+ MgSeO3 = + 1.0000 Mg++ + 1.0000 SeO3--
+ log_k 1.7191
+ -delta_H -74.9647 kJ/mol # Calculated enthalpy of reaction MgSeO3
+# Enthalpy of formation: -215.15 kcal/mol
+ -analytic -2.2593e+002 -8.1045e-002 8.4609e+003 9.0278e+001 1.3209e+002
+# -Range: 0-300
+
+MgSeO3:6H2O
+ MgSeO3:6H2O = + 1.0000 Mg++ + 1.0000 SeO3-- + 6.0000 H2O
+ log_k -3.4222
+ -delta_H 11.7236 kJ/mol # Calculated enthalpy of reaction MgSeO3:6H2O
+# Enthalpy of formation: -645.771 kcal/mol
+ -analytic -1.2807e+002 -1.5418e-002 4.0565e+003 4.6728e+001 6.8929e+001
+# -Range: 0-200
+
+MgUO4
+ MgUO4 +4.0000 H+ = + 1.0000 Mg++ + 1.0000 UO2++ + 2.0000 H2O
+ log_k 23.0023
+ -delta_H -199.336 kJ/mol # Calculated enthalpy of reaction MgUO4
+# Enthalpy of formation: -1857.3 kJ/mol
+ -analytic -9.9954e+001 -2.0142e-002 1.3078e+004 3.4386e+001 2.0410e+002
+# -Range: 0-300
+
+MgV2O6
+ MgV2O6 +2.0000 H2O = + 1.0000 Mg++ + 2.0000 VO4--- + 4.0000 H+
+ log_k -45.8458
+ -delta_H 0 # Not possible to calculate enthalpy of reaction MgV2O6
+# Enthalpy of formation: -2201.88 kJ/mol
+
+Millerite
+ NiS +1.0000 H+ = + 1.0000 HS- + 1.0000 Ni++
+ log_k -8.0345
+ -delta_H 12.089 kJ/mol # Calculated enthalpy of reaction Millerite
+# Enthalpy of formation: -82.171 kJ/mol
+ -analytic -1.4848e+002 -4.8834e-002 2.6981e+003 5.8976e+001 4.2145e+001
+# -Range: 0-300
+
+Minium
+ Pb3O4 +8.0000 H+ = + 1.0000 Pb++++ + 2.0000 Pb++ + 4.0000 H2O
+ log_k 16.2585
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Minium
+# Enthalpy of formation: -718.493 kJ/mol
+
+Minnesotaite
+ Fe3Si4O10(OH)2 +6.0000 H+ = + 3.0000 Fe++ + 4.0000 H2O + 4.0000 SiO2
+ log_k 13.9805
+ -delta_H -105.211 kJ/mol # Calculated enthalpy of reaction Minnesotaite
+# Enthalpy of formation: -1153.37 kcal/mol
+ -analytic -1.8812e+001 1.7261e-002 1.9804e+004 -6.4410e+000 -2.0433e+006
+# -Range: 0-300
+
+Mirabilite
+ Na2SO4:10H2O = + 1.0000 SO4-- + 2.0000 Na+ + 10.0000 H2O
+ log_k -1.1398
+ -delta_H 79.4128 kJ/mol # Calculated enthalpy of reaction Mirabilite
+# Enthalpy of formation: -4328 kJ/mol
+ -analytic -2.1877e+002 -3.6692e-003 5.9214e+003 8.0361e+001 1.0063e+002
+# -Range: 0-200
+
+Misenite
+ K8H6(SO4)7 = + 6.0000 H+ + 7.0000 SO4-- + 8.0000 K+
+ log_k -11.0757
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Misenite
+# Enthalpy of formation: 0 kcal/mol
+
+Mn
+ Mn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mn++
+ log_k 82.9505
+ -delta_H -500.369 kJ/mol # Calculated enthalpy of reaction Mn
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -6.5558e+001 -2.0429e-002 2.7571e+004 2.5098e+001 4.3024e+002
+# -Range: 0-300
+
+Mn(OH)2(am)
+ Mn(OH)2 +2.0000 H+ = + 1.0000 Mn++ + 2.0000 H2O
+ log_k 15.3102
+ -delta_H -97.1779 kJ/mol # Calculated enthalpy of reaction Mn(OH)2(am)
+# Enthalpy of formation: -695.096 kJ/mol
+ -analytic -7.8518e+001 -7.5357e-003 8.0198e+003 2.7955e+001 1.3621e+002
+# -Range: 0-200
+
+Mn(OH)3
+ Mn(OH)3 +3.0000 H+ = + 1.0000 Mn+++ + 3.0000 H2O
+ log_k 6.3412
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3
+# Enthalpy of formation: 0 kcal/mol
+
+Mn3(PO4)2
+ Mn3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Mn++
+ log_k 0.8167
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Mn3(PO4)2
+# Enthalpy of formation: 0 kcal/mol
+
+MnCl2:2H2O
+ MnCl2:2H2O = + 1.0000 Mn++ + 2.0000 Cl- + 2.0000 H2O
+ log_k 4.0067
+ -delta_H -34.4222 kJ/mol # Calculated enthalpy of reaction MnCl2:2H2O
+# Enthalpy of formation: -1092.01 kJ/mol
+ -analytic -6.2823e+001 -2.3959e-002 2.9931e+003 2.5834e+001 5.0850e+001
+# -Range: 0-200
+
+MnCl2:4H2O
+ MnCl2:4H2O = + 1.0000 Mn++ + 2.0000 Cl- + 4.0000 H2O
+ log_k 2.7563
+ -delta_H -10.7019 kJ/mol # Calculated enthalpy of reaction MnCl2:4H2O
+# Enthalpy of formation: -1687.41 kJ/mol
+ -analytic -1.1049e+002 -2.3376e-002 4.0458e+003 4.3097e+001 6.8742e+001
+# -Range: 0-200
+
+MnCl2:H2O
+ MnCl2:H2O = + 1.0000 H2O + 1.0000 Mn++ + 2.0000 Cl-
+ log_k 5.5517
+ -delta_H -50.8019 kJ/mol # Calculated enthalpy of reaction MnCl2:H2O
+# Enthalpy of formation: -789.793 kJ/mol
+ -analytic -4.5051e+001 -2.5923e-002 2.8739e+003 1.9674e+001 4.8818e+001
+# -Range: 0-200
+
+MnHPO4
+ MnHPO4 = + 1.0000 HPO4-- + 1.0000 Mn++
+ log_k -12.9470
+ -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4
+# Enthalpy of formation: 0 kcal/mol
+
+MnO2(gamma)
+ MnO2 = + 0.5000 Mn++ + 0.5000 MnO4--
+ log_k -16.1261
+ -delta_H 0 # Not possible to calculate enthalpy of reaction MnO2(gamma)
+# Enthalpy of formation: 0 kcal/mol
+
+MnSO4
+ MnSO4 = + 1.0000 Mn++ + 1.0000 SO4--
+ log_k 2.6561
+ -delta_H -64.8718 kJ/mol # Calculated enthalpy of reaction MnSO4
+# Enthalpy of formation: -1065.33 kJ/mol
+ -analytic -2.3088e+002 -8.2694e-002 8.1653e+003 9.3256e+001 1.2748e+002
+# -Range: 0-300
+
+MnSe
+ MnSe = + 1.0000 Mn++ + 1.0000 Se--
+ log_k -10.6848
+ -delta_H 0 # Not possible to calculate enthalpy of reaction MnSe
+# Enthalpy of formation: -37 kcal/mol
+ -analytic -5.9960e+001 -1.5963e-002 1.2813e+003 2.0095e+001 2.0010e+001
+# -Range: 0-300
+
+MnSeO3
+ MnSeO3 = + 1.0000 Mn++ + 1.0000 SeO3--
+ log_k -7.2700
+ -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO3
+# Enthalpy of formation: 0 kcal/mol
+
+MnSeO3:2H2O
+ MnSeO3:2H2O = + 1.0000 Mn++ + 1.0000 SeO3-- + 2.0000 H2O
+ log_k -6.3219
+ -delta_H 14.0792 kJ/mol # Calculated enthalpy of reaction MnSeO3:2H2O
+# Enthalpy of formation: -314.423 kcal/mol
+ -analytic -4.3625e+001 -2.0426e-002 -2.5368e+002 1.7876e+001 -4.2927e+000
+# -Range: 0-200
+
+MnV2O6
+ MnV2O6 +2.0000 H2O = + 1.0000 Mn++ + 2.0000 VO4--- + 4.0000 H+
+ log_k -52.0751
+ -delta_H 0 # Not possible to calculate enthalpy of reaction MnV2O6
+# Enthalpy of formation: -447.9 kcal/mol
+
+Mo
+ Mo +1.5000 O2 +1.0000 H2O = + 1.0000 MoO4-- + 2.0000 H+
+ log_k 109.3230
+ -delta_H -693.845 kJ/mol # Calculated enthalpy of reaction Mo
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -2.0021e+002 -8.3006e-002 4.1629e+004 8.0219e+001 -3.4570e+005
+# -Range: 0-300
+
+MoSe2
+ MoSe2 +3.0000 H2O +0.5000 O2 = + 1.0000 MoO4-- + 2.0000 Se-- + 6.0000 H+
+ log_k -55.1079
+ -delta_H 0 # Not possible to calculate enthalpy of reaction MoSe2
+# Enthalpy of formation: -47 kcal/mol
+ -analytic 1.3882e+002 -1.8590e-003 -1.7231e+004 -5.4797e+001 -2.9265e+002
+# -Range: 0-200
+
+Modderite
+ CoAs +3.0000 H+ = + 1.0000 AsH3 + 1.0000 Co+++
+ log_k -49.5512
+ -delta_H 189.016 kJ/mol # Calculated enthalpy of reaction Modderite
+# Enthalpy of formation: -12.208 kcal/mol
+
+Molysite
+ FeCl3 = + 1.0000 Fe+++ + 3.0000 Cl-
+ log_k 13.5517
+ -delta_H -151.579 kJ/mol # Calculated enthalpy of reaction Molysite
+# Enthalpy of formation: -399.24 kJ/mol
+ -analytic -3.1810e+002 -1.2357e-001 1.3860e+004 1.3010e+002 2.1637e+002
+# -Range: 0-300
+
+Monohydrocalcite
+ CaCO3:H2O +1.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 HCO3-
+ log_k 2.6824
+ -delta_H -20.5648 kJ/mol # Calculated enthalpy of reaction Monohydrocalcite
+# Enthalpy of formation: -1498.29 kJ/mol
+ -analytic -7.2614e+001 -1.7217e-002 3.1850e+003 2.8185e+001 5.4111e+001
+# -Range: 0-200
+
+Monteponite
+ CdO +2.0000 H+ = + 1.0000 Cd++ + 1.0000 H2O
+ log_k 15.0972
+ -delta_H -103.386 kJ/mol # Calculated enthalpy of reaction Monteponite
+# Enthalpy of formation: -258.35 kJ/mol
+ -analytic -5.0057e+001 -6.3629e-003 7.0898e+003 1.7486e+001 1.2041e+002
+# -Range: 0-200
+
+Monticellite
+ CaMgSiO4 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 1.0000 SiO2 + 2.0000 H2O
+ log_k 29.5852
+ -delta_H -195.711 kJ/mol # Calculated enthalpy of reaction Monticellite
+# Enthalpy of formation: -540.8 kcal/mol
+ -analytic 1.5730e+001 -3.5567e-003 9.0789e+003 -6.3007e+000 1.4166e+002
+# -Range: 0-300
+
+Montmor-Ca
+ Ca.165Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.1650 Ca++ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2
+ log_k 2.4952
+ -delta_H -100.154 kJ/mol # Calculated enthalpy of reaction Montmor-Ca
+# Enthalpy of formation: -1361.5 kcal/mol
+ -analytic 6.0725e+000 1.0644e-002 1.6024e+004 -1.6334e+001 -1.7982e+006
+# -Range: 0-300
+
+Montmor-Cs
+ Cs.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 Cs+ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2
+ log_k 1.9913
+ -delta_H -87.2259 kJ/mol # Calculated enthalpy of reaction Montmor-Cs
+# Enthalpy of formation: -1363.52 kcal/mol
+ -analytic 9.9136e+000 1.2496e-002 1.5650e+004 -1.7601e+001 -1.8434e+006
+# -Range: 0-300
+
+Montmor-K
+ K.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 K+ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2
+ log_k 2.1423
+ -delta_H -88.184 kJ/mol # Calculated enthalpy of reaction Montmor-K
+# Enthalpy of formation: -1362.83 kcal/mol
+ -analytic 8.4757e+000 1.1219e-002 1.5654e+004 -1.6833e+001 -1.8386e+006
+# -Range: 0-300
+
+Montmor-Mg
+ Mg.495Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.4950 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2
+ log_k 2.3879
+ -delta_H -102.608 kJ/mol # Calculated enthalpy of reaction Montmor-Mg
+# Enthalpy of formation: -1357.87 kcal/mol
+ -analytic -6.8505e+000 9.0710e-003 1.6817e+004 -1.1887e+001 -1.8323e+006
+# -Range: 0-300
+
+Montmor-Na
+ Na.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 Mg++ + 0.3300 Na+ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2
+ log_k 2.4844
+ -delta_H -93.2165 kJ/mol # Calculated enthalpy of reaction Montmor-Na
+# Enthalpy of formation: -1360.69 kcal/mol
+ -analytic 1.9601e+000 1.1342e-002 1.6051e+004 -1.4718e+001 -1.8160e+006
+# -Range: 0-300
+
+Montroydite
+ HgO +2.0000 H+ = + 1.0000 H2O + 1.0000 Hg++
+ log_k 2.4486
+ -delta_H -24.885 kJ/mol # Calculated enthalpy of reaction Montroydite
+# Enthalpy of formation: -90.79 kJ/mol
+ -analytic -8.7302e+001 -1.7618e-002 4.0086e+003 3.2957e+001 6.2576e+001
+# -Range: 0-300
+
+Mordenite
+ Ca.2895Na.361Al.94Si5.06O12:3.468H2O +3.7600 H+ = + 0.2895 Ca++ + 0.3610 Na+ + 0.9400 Al+++ + 5.0600 SiO2 + 5.3480 H2O
+ log_k -5.1969
+ -delta_H 16.7517 kJ/mol # Calculated enthalpy of reaction Mordenite
+# Enthalpy of formation: -6736.64 kJ/mol
+ -analytic -5.4675e+001 3.2513e-002 2.3412e+004 -1.0419e+000 -3.2292e+006
+# -Range: 0-300
+
+Mordenite-dehy
+ Ca.2895Na.361Al.94Si5.06O12 +3.7600 H+ = + 0.2895 Ca++ + 0.3610 Na+ + 0.9400 Al+++ + 1.8800 H2O + 5.0600 SiO2
+ log_k 9.9318
+ -delta_H -86.159 kJ/mol # Calculated enthalpy of reaction Mordenite-dehy
+# Enthalpy of formation: -5642.44 kJ/mol
+ -analytic -5.0841e+001 2.5405e-002 2.7621e+004 -1.6331e+000 -3.1618e+006
+# -Range: 0-300
+
+Morenosite
+ NiSO4:7H2O = + 1.0000 Ni++ + 1.0000 SO4-- + 7.0000 H2O
+ log_k -2.0140
+ -delta_H 12.0185 kJ/mol # Calculated enthalpy of reaction Morenosite
+# Enthalpy of formation: -2976.46 kJ/mol
+ -analytic -2.6654e+002 -7.2132e-002 6.7983e+003 1.0636e+002 1.0616e+002
+# -Range: 0-300
+
+Muscovite
+ KAl3Si3O10(OH)2 +10.0000 H+ = + 1.0000 K+ + 3.0000 Al+++ + 3.0000 SiO2 + 6.0000 H2O
+ log_k 13.5858
+ -delta_H -243.224 kJ/mol # Calculated enthalpy of reaction Muscovite
+# Enthalpy of formation: -1427.41 kcal/mol
+ -analytic 3.3085e+001 -1.2425e-002 1.2477e+004 -2.0865e+001 -5.4692e+005
+# -Range: 0-300
+
+NH4HSe
+ NH4HSe = + 1.0000 NH3 + 1.0000 Se-- + 2.0000 H+
+ log_k -22.0531
+ -delta_H 0 # Not possible to calculate enthalpy of reaction NH4HSe
+# Enthalpy of formation: -133.041 kJ/mol
+ -analytic -8.8685e+000 6.7342e-003 -5.3028e+003 1.0468e+000 -9.0046e+001
+# -Range: 0-200
+Na
+ Na +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Na+
+ log_k 67.3804
+ -delta_H -380.185 kJ/mol # Calculated enthalpy of reaction Na
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -4.0458e+001 -8.7899e-003 2.1223e+004 1.5927e+001 -1.2715e+004
+# -Range: 0-300
+
+Na2CO3
+ Na2CO3 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+
+ log_k 11.1822
+ -delta_H -39.8526 kJ/mol # Calculated enthalpy of reaction Na2CO3
+# Enthalpy of formation: -1130.68 kJ/mol
+ -analytic -1.5495e+002 -4.3374e-002 6.4821e+003 6.3571e+001 1.0119e+002
+# -Range: 0-300
+
+Na2CO3:7H2O
+ Na2CO3:7H2O +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ + 7.0000 H2O
+ log_k 9.9459
+ -delta_H 27.7881 kJ/mol # Calculated enthalpy of reaction Na2CO3:7H2O
+# Enthalpy of formation: -3199.19 kJ/mol
+ -analytic -2.0593e+002 -3.4509e-003 8.1601e+003 7.6594e+001 1.3864e+002
+# -Range: 0-200
+
+Na2Cr2O7
+ Na2Cr2O7 +1.0000 H2O = + 2.0000 CrO4-- + 2.0000 H+ + 2.0000 Na+
+ log_k -10.1597
+ -delta_H 21.9702 kJ/mol # Calculated enthalpy of reaction Na2Cr2O7
+# Enthalpy of formation: -473 kcal/mol
+ -analytic 4.4885e+001 -2.4919e-002 -5.0321e+003 -1.2430e+001 -8.5468e+001
+# -Range: 0-200
+
+Na2CrO4
+ Na2CrO4 = + 1.0000 CrO4-- + 2.0000 Na+
+ log_k 2.9103
+ -delta_H -19.5225 kJ/mol # Calculated enthalpy of reaction Na2CrO4
+# Enthalpy of formation: -320.8 kcal/mol
+ -analytic 5.4985e+000 -9.9008e-003 1.0510e+002 0.0000e+000 0.0000e+000
+# -Range: 0-200
+
+Na2O
+ Na2O +2.0000 H+ = + 1.0000 H2O + 2.0000 Na+
+ log_k 67.4269
+ -delta_H -351.636 kJ/mol # Calculated enthalpy of reaction Na2O
+# Enthalpy of formation: -99.14 kcal/mol
+ -analytic -6.3585e+001 -8.4695e-003 2.0923e+004 2.5601e+001 3.2651e+002
+# -Range: 0-300
+
+Na2Se
+ Na2Se = + 1.0000 Se-- + 2.0000 Na+
+ log_k 11.8352
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se
+# Enthalpy of formation: -81.9 kcal/mol
+ -analytic -6.0070e+000 8.2821e-003 4.5816e+003 0.0000e+000 0.0000e+000
+# -Range: 0-200
+
+Na2Se2
+ Na2Se2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 Na+ + 2.0000 Se--
+ log_k -61.3466
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se2
+# Enthalpy of formation: -92.8 kcal/mol
+ -analytic -2.7836e+001 7.7035e-003 -1.5040e+004 5.9131e+000 -2.5539e+002
+# -Range: 0-200
+
+Na2SiO3
+ Na2SiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 SiO2 + 2.0000 Na+
+ log_k 22.2418
+ -delta_H -82.7093 kJ/mol # Calculated enthalpy of reaction Na2SiO3
+# Enthalpy of formation: -373.19 kcal/mol
+ -analytic -3.4928e+001 5.6905e-003 1.0284e+004 1.1197e+001 -6.0134e+005
+# -Range: 0-300
+
+Na2U2O7
+ Na2U2O7 +6.0000 H+ = + 2.0000 Na+ + 2.0000 UO2++ + 3.0000 H2O
+ log_k 22.5917
+ -delta_H -172.314 kJ/mol # Calculated enthalpy of reaction Na2U2O7
+# Enthalpy of formation: -3203.8 kJ/mol
+ -analytic -8.6640e+001 -1.0903e-002 1.1841e+004 2.9406e+001 1.8479e+002
+# -Range: 0-300
+
+Na2UO4(alpha)
+ Na2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Na+
+ log_k 30.0231
+ -delta_H -173.576 kJ/mol # Calculated enthalpy of reaction Na2UO4(alpha)
+# Enthalpy of formation: -1897.7 kJ/mol
+ -analytic -7.9767e+001 -1.0253e-002 1.1963e+004 2.9386e+001 1.8669e+002
+# -Range: 0-300
+
+Na3H(SO4)2
+ Na3H(SO4)2 = + 1.0000 H+ + 2.0000 SO4-- + 3.0000 Na+
+ log_k -0.8906
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Na3H(SO4)2
+# Enthalpy of formation: 0 kcal/mol
+
+Na3UO4
+ Na3UO4 +4.0000 H+ = + 1.0000 UO2+ + 2.0000 H2O + 3.0000 Na+
+ log_k 56.2574
+ -delta_H -293.703 kJ/mol # Calculated enthalpy of reaction Na3UO4
+# Enthalpy of formation: -2024 kJ/mol
+ -analytic -9.6724e+001 -6.2485e-003 1.9469e+004 3.6180e+001 3.0382e+002
+# -Range: 0-300
+
+Na4Ca(SO4)3:2H2O
+ Na4Ca(SO4)3:2H2O = + 1.0000 Ca++ + 2.0000 H2O + 3.0000 SO4-- + 4.0000 Na+
+ log_k -5.8938
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Na4Ca(SO4)3:2H2O
+# Enthalpy of formation: 0 kcal/mol
+
+Na4SiO4
+ Na4SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 4.0000 Na+
+ log_k 70.6449
+ -delta_H -327.779 kJ/mol # Calculated enthalpy of reaction Na4SiO4
+# Enthalpy of formation: -497.8 kcal/mol
+ -analytic -1.1969e+002 -6.5032e-003 2.6469e+004 4.4626e+001 -6.2007e+005
+# -Range: 0-300
+
+Na4UO2(CO3)3
+ Na4UO2(CO3)3 +3.0000 H+ = + 1.0000 UO2++ + 3.0000 HCO3- + 4.0000 Na+
+ log_k 4.0395
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Na4UO2(CO3)3
+# Enthalpy of formation: 0 kcal/mol
+
+Na6Si2O7
+ Na6Si2O7 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 H2O + 6.0000 Na+
+ log_k 101.6199
+ -delta_H -471.951 kJ/mol # Calculated enthalpy of reaction Na6Si2O7
+# Enthalpy of formation: -856.3 kcal/mol
+ -analytic -1.0590e+002 4.5576e-003 3.6830e+004 3.8030e+001 -1.0276e+006
+# -Range: 0-300
+
+NaBr
+ NaBr = + 1.0000 Br- + 1.0000 Na+
+ log_k 2.9739
+ -delta_H -0.741032 kJ/mol # Calculated enthalpy of reaction NaBr
+# Enthalpy of formation: -361.062 kJ/mol
+ -analytic -9.3227e+001 -3.2780e-002 2.2910e+003 3.9713e+001 3.5777e+001
+# -Range: 0-300
+
+NaBr:2H2O
+ NaBr:2H2O = + 1.0000 Br- + 1.0000 Na+ + 2.0000 H2O
+ log_k 2.1040
+ -delta_H 18.4883 kJ/mol # Calculated enthalpy of reaction NaBr:2H2O
+# Enthalpy of formation: -951.968 kJ/mol
+ -analytic -4.1855e+001 -4.6170e-003 8.3883e+002 1.7182e+001 1.4259e+001
+# -Range: 0-200
+
+NaFeO2
+ NaFeO2 +4.0000 H+ = + 1.0000 Fe+++ + 1.0000 Na+ + 2.0000 H2O
+ log_k 19.8899
+ -delta_H -163.339 kJ/mol # Calculated enthalpy of reaction NaFeO2
+# Enthalpy of formation: -698.218 kJ/mol
+ -analytic -7.0047e+001 -9.6226e-003 1.0647e+004 2.3071e+001 1.8082e+002
+# -Range: 0-200
+
+NaNpO2CO3:3.5H2O
+ NaNpO2CO3:3.5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Na+ + 1.0000 NpO2+ + 3.5000 H2O
+ log_k -1.2342
+ -delta_H 27.0979 kJ/mol # Calculated enthalpy of reaction NaNpO2CO3:3.5H2O
+# Enthalpy of formation: -2935.76 kJ/mol
+ -analytic -1.4813e+002 -2.7355e-002 3.6537e+003 5.7701e+001 5.7055e+001
+# -Range: 0-300
+
+NaTcO4
+ NaTcO4 = + 1.0000 Na+ + 1.0000 TcO4-
+ log_k 1.5208
+ -delta_H 0 # Not possible to calculate enthalpy of reaction NaTcO4
+# Enthalpy of formation: 0 kcal/mol
+
+NaUO3
+ NaUO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Na+ + 1.0000 UO2+
+ log_k 8.3371
+ -delta_H -56.365 kJ/mol # Calculated enthalpy of reaction NaUO3
+# Enthalpy of formation: -1494.9 kJ/mol
+ -analytic -3.6363e+001 7.0505e-004 4.5359e+003 1.1828e+001 7.0790e+001
+# -Range: 0-300
+
+Nahcolite
+ NaHCO3 = + 1.0000 HCO3- + 1.0000 Na+
+ log_k -0.1118
+ -delta_H 17.0247 kJ/mol # Calculated enthalpy of reaction Nahcolite
+# Enthalpy of formation: -226.4 kcal/mol
+ -analytic -2.2282e+002 -5.9693e-002 5.4887e+003 8.9744e+001 8.5712e+001
+# -Range: 0-300
+
+Nantokite
+ CuCl = + 1.0000 Cl- + 1.0000 Cu+
+ log_k -6.7623
+ -delta_H 41.9296 kJ/mol # Calculated enthalpy of reaction Nantokite
+# Enthalpy of formation: -137.329 kJ/mol
+ -analytic -2.2442e+001 -1.1201e-002 -1.8709e+003 1.0221e+001 -3.1763e+001
+# -Range: 0-200
+
+Natrolite
+ Na2Al2Si3O10:2H2O +8.0000 H+ = + 2.0000 Al+++ + 2.0000 Na+ + 3.0000 SiO2 + 6.0000 H2O
+ log_k 18.5204
+ -delta_H -186.971 kJ/mol # Calculated enthalpy of reaction Natrolite
+# Enthalpy of formation: -5718.56 kJ/mol
+ -analytic -2.7712e+001 -2.7963e-003 1.6075e+004 1.5332e+000 -9.5765e+005
+# -Range: 0-300
+
+Natron
+ Na2CO3:10H2O +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ + 10.0000 H2O
+ log_k 9.6102
+ -delta_H 50.4781 kJ/mol # Calculated enthalpy of reaction Natron
+# Enthalpy of formation: -4079.39 kJ/mol
+ -analytic -1.9981e+002 -2.9247e-002 5.2937e+003 8.0973e+001 8.2662e+001
+# -Range: 0-300
+
+Natrosilite
+ Na2Si2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 Na+ + 2.0000 SiO2
+ log_k 18.1337
+ -delta_H -51.7686 kJ/mol # Calculated enthalpy of reaction Natrosilite
+# Enthalpy of formation: -590.36 kcal/mol
+ -analytic -2.7628e+001 1.6865e-002 1.3302e+004 4.2356e+000 -1.2828e+006
+# -Range: 0-300
+
+Naumannite
+ Ag2Se = + 1.0000 Se-- + 2.0000 Ag+
+ log_k -57.4427
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Naumannite
+# Enthalpy of formation: -37.441 kJ/mol
+ -analytic -5.3844e+001 -1.0965e-002 -1.4739e+004 1.9842e+001 -2.2998e+002
+# -Range: 0-300
+
+Nd
+ Nd +3.0000 H+ +0.7500 O2 = + 1.0000 Nd+++ + 1.5000 H2O
+ log_k 182.2233
+ -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Nd
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -2.7390e+002 -5.6545e-002 7.1502e+004 9.7969e+001 -8.2482e+005
+# -Range: 0-300
+
+Nd(OH)3
+ Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O
+ log_k 18.0852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3
+# Enthalpy of formation: 0 kcal/mol
+
+Nd(OH)3(am)
+ Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O
+ log_k 20.4852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(am)
+# Enthalpy of formation: 0 kcal/mol
+
+Nd(OH)3(c)
+ Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O
+ log_k 15.7852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(c)
+# Enthalpy of formation: 0 kcal/mol
+
+Nd2(CO3)3
+ Nd2(CO3)3 +3.0000 H+ = + 2.0000 Nd+++ + 3.0000 HCO3-
+ log_k -3.6636
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(CO3)3
+# Enthalpy of formation: 0 kcal/mol
+
+Nd2O3
+ Nd2O3 +6.0000 H+ = + 2.0000 Nd+++ + 3.0000 H2O
+ log_k 58.6000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2O3
+# Enthalpy of formation: 0 kcal/mol
+
+NdF3:.5H2O
+ NdF3:.5H2O = + 0.5000 H2O + 1.0000 Nd+++ + 3.0000 F-
+ log_k -18.6000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction NdF3:.5H2O
+# Enthalpy of formation: 0 kcal/mol
+
+NdOHCO3
+ NdOHCO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Nd+++
+ log_k 2.8239
+ -delta_H 0 # Not possible to calculate enthalpy of reaction NdOHCO3
+# Enthalpy of formation: 0 kcal/mol
+
+NdPO4:10H2O
+ NdPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Nd+++ + 10.0000 H2O
+ log_k -12.1782
+ -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4:10H2O
+# Enthalpy of formation: 0 kcal/mol
+
+Nepheline
+ NaAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 1.0000 SiO2 + 2.0000 H2O
+ log_k 13.8006
+ -delta_H -135.068 kJ/mol # Calculated enthalpy of reaction Nepheline
+# Enthalpy of formation: -500.241 kcal/mol
+ -analytic -2.4856e+001 -8.8171e-003 8.5653e+003 6.0904e+000 -2.2786e+005
+# -Range: 0-300
+
+Nesquehonite
+ MgCO3:3H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ + 3.0000 H2O
+ log_k 4.9955
+ -delta_H -36.1498 kJ/mol # Calculated enthalpy of reaction Nesquehonite
+# Enthalpy of formation: -472.576 kcal/mol
+ -analytic 1.3771e+002 -6.0397e-002 -3.5049e+004 -1.8831e+001 4.4213e+006
+# -Range: 0-300
+
+Ni
+ Ni +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ni++
+ log_k 50.9914
+ -delta_H -333.745 kJ/mol # Calculated enthalpy of reaction Ni
+# Enthalpy of formation: 0 kcal/mol
+ -analytic -5.8308e+001 -2.0133e-002 1.8444e+004 2.1590e+001 2.8781e+002
+# -Range: 0-300
+
+Ni(OH)2
+ Ni(OH)2 +2.0000 H+ = + 1.0000 Ni++ + 2.0000 H2O
+ log_k 12.7485
+ -delta_H -95.6523 kJ/mol # Calculated enthalpy of reaction Ni(OH)2
+# Enthalpy of formation: -529.998 kJ/mol
+ -analytic -6.5279e+001 -5.9499e-003 7.3471e+003 2.2290e+001 1.2479e+002
+# -Range: 0-200
+
+Ni2P2O7
+ Ni2P2O7 +1.0000 H2O = + 2.0000 HPO4-- + 2.0000 Ni++
+ log_k -8.8991
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2P2O7
+# Enthalpy of formation: 0 kcal/mol
+
+Ni2SiO4
+ Ni2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Ni++
+ log_k 14.3416
+ -delta_H -127.629 kJ/mol # Calculated enthalpy of reaction Ni2SiO4
+# Enthalpy of formation: -341.705 kcal/mol
+ -analytic -4.0414e+001 -1.1194e-002 9.6515e+003 1.2026e+001 -3.6336e+005
+# -Range: 0-300
+
+Ni3(PO4)2
+ Ni3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Ni++
+ log_k -6.6414
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ni3(PO4)2
+# Enthalpy of formation: 0 kcal/mol
+
+NiCO3
+ NiCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Ni++
+ log_k 3.5118
+ -delta_H 0 # Not possible to calculate enthalpy of reaction NiCO3
+# Enthalpy of formation: 0 kcal/mol
+
+NiCl2
+ NiCl2 = + 1.0000 Ni++ + 2.0000 Cl-
+ log_k 8.6113
+ -delta_H -82.7969 kJ/mol # Calculated enthalpy of reaction NiCl2
+# Enthalpy of formation: -305.336 kJ/mol
+ -analytic -1.2416e+000 -2.3139e-002 2.6529e+003 3.1696e+000 4.5052e+001
+# -Range: 0-200
+
+NiCl2:2H2O
+ NiCl2:2H2O = + 1.0000 Ni++ + 2.0000 Cl- + 2.0000 H2O
+ log_k 3.9327
+ -delta_H -37.6746 kJ/mol # Calculated enthalpy of reaction NiCl2:2H2O
+# Enthalpy of formation: -922.135 kJ/mol
+ -analytic -4.8814e+001 -2.2602e-002 2.5951e+003 2.0518e+001 4.4086e+001
+# -Range: 0-200
+
+NiCl2:4H2O
+ NiCl2:4H2O = + 1.0000 Ni++ + 2.0000 Cl- + 4.0000 H2O
+ log_k 3.8561
+ -delta_H -15.4373 kJ/mol # Calculated enthalpy of reaction NiCl2:4H2O
+# Enthalpy of formation: -1516.05 kJ/mol
+ -analytic -1.0545e+002 -2.4691e-002 3.9978e+003 4.1727e+001 6.7926e+001
+# -Range: 0-200
+
+NiF2
+ NiF2 = + 1.0000 Ni++ + 2.0000 F-
+ log_k 0.8772
+ -delta_H -73.1438 kJ/mol # Calculated enthalpy of reaction NiF2
+# Enthalpy of formation: -651.525 kJ/mol
+ -analytic -2.5291e+002 -8.4179e-002 9.3429e+003 1.0002e+002 1.4586e+002
+# -Range: 0-300
+
+NiF2:4H2O
+ NiF2:4H2O = + 1.0000 Ni++ + 2.0000 F- + 4.0000 H2O
+ log_k -4.0588
+ -delta_H 0 # Not possible to calculate enthalpy of reaction NiF2:4H2O
+# Enthalpy of formation: 0 kcal/mol
+
+NiSO4
+ NiSO4 = + 1.0000 Ni++ + 1.0000 SO4--
+ log_k 5.3197
+ -delta_H -90.5092 kJ/mol # Calculated enthalpy of reaction NiSO4
+# Enthalpy of formation: -873.066 kJ/mol
+ -analytic -1.8878e+002 -7.6403e-002 7.9412e+003 7.6866e+001 1.2397e+002
+# -Range: 0-300
+
+NiSO4:6H2O(alpha)
+ NiSO4:6H2O = + 1.0000 Ni++ + 1.0000 SO4-- + 6.0000 H2O
+ log_k -2.0072
+ -delta_H 4.37983 kJ/mol # Calculated enthalpy of reaction NiSO4:6H2O(alpha)
+# Enthalpy of formation: -2682.99 kJ/mol
+ -analytic -1.1937e+002 -1.3785e-002 4.1543e+003 4.3454e+001 7.0587e+001
+# -Range: 0-200
+
+Nickelbischofite
+ NiCl2:6H2O = + 1.0000 Ni++ + 2.0000 Cl- + 6.0000 H2O
+ log_k 3.1681
+ -delta_H 0.064088 kJ/mol # Calculated enthalpy of reaction Nickelbischofite
+# Enthalpy of formation: -2103.23 kJ/mol
+ -analytic -1.4340e+002 -2.1257e-002 5.1858e+003 5.4759e+001 8.8112e+001
+# -Range: 0-200
+
+Ningyoite
+ CaUP2O8:2H2O +2.0000 H+ = + 1.0000 Ca++ + 1.0000 U++++ + 2.0000 H2O + 2.0000 HPO4--
+ log_k -29.7931
+ -delta_H -36.4769 kJ/mol # Calculated enthalpy of reaction Ningyoite
+# Enthalpy of formation: -1016.65 kcal/mol
+ -analytic -1.0274e+002 -4.9041e-002 1.7779e+003 3.2973e+001 3.0227e+001
+# -Range: 0-200
+
+Niter
+ KNO3 = + 1.0000 K+ + 1.0000 NO3-
+ log_k -0.2061
+ -delta_H 35.4794 kJ/mol # Calculated enthalpy of reaction Niter
+# Enthalpy of formation: -494.46 kJ/mol
+ -analytic -6.5607e+001 -2.8165e-002 -4.0131e+002 3.0361e+001 -6.2425e+000
+# -Range: 0-300
+
+Nitrobarite
+ Ba(NO3)2 = + 1.0000 Ba++ + 2.0000 NO3-
+ log_k -2.4523
+ -delta_H 40.8161 kJ/mol # Calculated enthalpy of reaction Nitrobarite
+# Enthalpy of formation: -992.082 kJ/mol
+ -analytic -1.6179e+002 -6.5831e-002 1.2142e+003 7.0664e+001 1.8995e+001
+# -Range: 0-300
+
+Nontronite-Ca
+ Ca.165Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.1650 Ca++ + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O
+ log_k -11.5822
+ -delta_H -38.138 kJ/mol # Calculated enthalpy of reaction Nontronite-Ca
+# Enthalpy of formation: -1166.7 kcal/mol
+ -analytic 1.6291e+001 4.3557e-003 1.0221e+004 -1.8690e+001 -1.5427e+006
+# -Range: 0-300
+
+Nontronite-Cs
+ Cs.33Si4Fe1.67Mg.33H2O12 +6.0000 H+ = + 0.3300 Cs+ + 0.3300 Mg++ + 1.6700 Fe+++ + 4.0000 H2O + 4.0000 SiO2
+ log_k 5.7975
+ -delta_H -86.6996 kJ/mol # Calculated enthalpy of reaction Nontronite-Cs
+# Enthalpy of formation: -1168.54 kcal/mol
+ -analytic -1.1646e+001 1.0033e-002 1.7668e+004 -9.0129e+000 -2.0143e+006
+# -Range: 0-300
+
+Nontronite-H
+ H.33Fe2Al.33Si3.67H2O12 +6.9900 H+ = + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O
+ log_k -12.5401
+ -delta_H -30.452 kJ/mol # Calculated enthalpy of reaction Nontronite-H
+# Enthalpy of formation: -1147.12 kcal/mol
+ -analytic 9.7794e+001 1.4055e-002 4.7440e+003 -4.7272e+001 -1.2103e+006
+# -Range: 0-300
+
+Nontronite-K
+ K.33Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 K+ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O
+ log_k -11.8648
+ -delta_H -26.5822 kJ/mol # Calculated enthalpy of reaction Nontronite-K
+# Enthalpy of formation: -1167.93 kcal/mol
+ -analytic 1.3630e+001 4.7708e-003 1.0073e+004 -1.7407e+001 -1.5803e+006
+# -Range: 0-300
+
+Nontronite-Mg
+ Mg.165Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.1650 Mg++ + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O
+ log_k -11.6200
+ -delta_H -41.1779 kJ/mol # Calculated enthalpy of reaction Nontronite-Mg
+# Enthalpy of formation: -1162.93 kcal/mol
+ -analytic 5.5961e+001 1.0139e-002 8.0777e+003 -3.3164e+001 -1.4031e+006
+# -Range: 0-300
+
+Nontronite-Na
+ Na.33Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Na+ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O
+ log_k -11.5263
+ -delta_H -31.5687 kJ/mol # Calculated enthalpy of reaction Nontronite-Na
+# Enthalpy of formation: -1165.8 kcal/mol
+ -analytic 6.7915e+001 1.2851e-002 7.1218e+003 -3.7112e+001 -1.3758e+006
+# -Range: 0-300
+
+Np
+ Np +4.0000 H+ +1.0000 O2 = + 1.0000 Np++++ + 2.0000 H2O
+ log_k 174.1077
+ -delta_H -1115.54 kJ/mol # Calculated enthalpy of reaction Np
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -3.2136e+001 -1.4340e-002 5.7853e+004 6.6512e+000 9.0275e+002
+# -Range: 0-300
+
+Np(HPO4)2
+ Np(HPO4)2 = + 1.0000 Np++++ + 2.0000 HPO4--
+ log_k -30.9786
+ -delta_H -18.6219 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2
+# Enthalpy of formation: -3121.54 kJ/mol
+ -analytic -3.6627e+002 -1.3955e-001 7.1370e+003 1.4261e+002 1.1147e+002
+# -Range: 0-300
+
+Np(OH)4
+ Np(OH)4 +4.0000 H+ = + 1.0000 Np++++ + 4.0000 H2O
+ log_k 0.8103
+ -delta_H -78.4963 kJ/mol # Calculated enthalpy of reaction Np(OH)4
+# Enthalpy of formation: -1620.86 kJ/mol
+ -analytic -9.5122e+001 -1.0532e-002 7.1132e+003 3.0398e+001 1.1102e+002
+# -Range: 0-300
+
+Np2O5
+ Np2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 NpO2+
+ log_k 9.5000
+ -delta_H -94.4576 kJ/mol # Calculated enthalpy of reaction Np2O5
+# Enthalpy of formation: -513.232 kcal/mol
+ -analytic 5.9974e+003 1.4553e+000 -1.7396e+005 -2.3595e+003 -2.9689e+003
+# -Range: 25-150
+
+NpO2
+ NpO2 +4.0000 H+ = + 1.0000 Np++++ + 2.0000 H2O
+ log_k -7.8026
+ -delta_H -53.6087 kJ/mol # Calculated enthalpy of reaction NpO2
+# Enthalpy of formation: -1074.07 kJ/mol
+ -analytic -7.0053e+001 -1.1017e-002 4.4742e+003 2.0421e+001 6.9836e+001
+# -Range: 0-300
+
+NpO2(OH)2
+ NpO2(OH)2 +2.0000 H+ = + 1.0000 NpO2++ + 2.0000 H2O
+ log_k 5.9851
+ -delta_H -54.9977 kJ/mol # Calculated enthalpy of reaction NpO2(OH)2
+# Enthalpy of formation: -1377.16 kJ/mol
+ -analytic -2.7351e+001 -1.5987e-003 3.8301e+003 8.4735e+000 5.9773e+001
+# -Range: 0-300
+
+NpO2OH(am)
+ NpO2OH +1.0000 H+ = + 1.0000 H2O + 1.0000 NpO2+
+ log_k 4.2364
+ -delta_H -39.6673 kJ/mol # Calculated enthalpy of reaction NpO2OH(am)
+# Enthalpy of formation: -1224.16 kJ/mol
+ -analytic -3.8824e+000 6.7122e-003 2.5390e+003 -9.7040e-001 3.9619e+001
+# -Range: 0-300
+
+Okenite
+ CaSi2O4(OH)2:H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 3.0000 H2O
+ log_k 10.3816
+ -delta_H -19.4974 kJ/mol # Calculated enthalpy of reaction Okenite
+# Enthalpy of formation: -749.641 kcal/mol
+ -analytic -7.7353e+001 1.5091e-002 1.3023e+004 2.1337e+001 -1.1831e+006
+# -Range: 0-300
+
+Orpiment
+ As2S3 +6.0000 H2O = + 2.0000 H2AsO3- + 3.0000 HS- + 5.0000 H+
+ log_k -79.4159
+ -delta_H 406.539 kJ/mol # Calculated enthalpy of reaction Orpiment
+# Enthalpy of formation: -169.423 kJ/mol
+ -analytic -3.3964e+002 -1.4977e-001 -1.5711e+004 1.4448e+002 -2.4505e+002
+# -Range: 0-300
+
+Otavite
+ CdCO3 +1.0000 H+ = + 1.0000 Cd++ + 1.0000 HCO3-
+ log_k -1.7712
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Otavite
+# Enthalpy of formation: 0 kcal/mol
+
+Ottemannite
+ Sn2S3 +3.0000 H+ = + 1.0000 Sn++ + 1.0000 Sn++++ + 3.0000 HS-
+ log_k -46.2679
+ -delta_H 236.727 kJ/mol # Calculated enthalpy of reaction Ottemannite
+# Enthalpy of formation: -63 kcal/mol
+ -analytic -6.2863e+001 -5.9171e-002 -1.3469e+004 3.2092e+001 -2.2870e+002
+# -Range: 0-200
+
+Oxychloride-Mg
+ Mg2Cl(OH)3:4H2O +3.0000 H+ = + 1.0000 Cl- + 2.0000 Mg++ + 7.0000 H2O
+ log_k 25.8319
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Oxychloride-Mg
+# Enthalpy of formation: 0 kcal/mol
+
+P
+ P +1.5000 H2O +1.2500 O2 = + 1.0000 HPO4-- + 2.0000 H+
+ log_k 132.1032
+ -delta_H -848.157 kJ/mol # Calculated enthalpy of reaction P
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -9.2727e+001 -6.8342e-002 4.3465e+004 4.0156e+001 6.7826e+002
+# -Range: 0-300
+
+Paragonite
+ NaAl3Si3O10(OH)2 +10.0000 H+ = + 1.0000 Na+ + 3.0000 Al+++ + 3.0000 SiO2 + 6.0000 H2O
+ log_k 17.5220
+ -delta_H -275.056 kJ/mol # Calculated enthalpy of reaction Paragonite
+# Enthalpy of formation: -1416.96 kcal/mol
+ -analytic 3.5507e+001 -1.0720e-002 1.3519e+004 -2.2283e+001 -4.5657e+005
+# -Range: 0-300
+
+Paralaurionite
+ PbClOH +1.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 Pb++
+ log_k 0.2035
+ -delta_H 8.41948 kJ/mol # Calculated enthalpy of reaction Paralaurionite
+# Enthalpy of formation: -460.417 kJ/mol
+ -analytic -1.1245e+001 -1.0520e-002 -5.3551e+002 6.6175e+000 -9.0896e+000
+# -Range: 0-200
+
+Pargasite
+ NaCa2Al3Mg4Si6O22(OH)2 +22.0000 H+ = + 1.0000 Na+ + 2.0000 Ca++ + 3.0000 Al+++ + 4.0000 Mg++ + 6.0000 SiO2 + 12.0000 H2O
+ log_k 101.9939
+ -delta_H -880.205 kJ/mol # Calculated enthalpy of reaction Pargasite
+# Enthalpy of formation: -3016.62 kcal/mol
+ -analytic -6.7889e+001 -3.7817e-002 5.0493e+004 9.2705e+000 -1.0163e+006
+# -Range: 0-300
+
+Parsonsite
+ Pb2UO2(PO4)2:2H2O +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 HPO4-- + 2.0000 Pb++
+ log_k -27.7911
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Parsonsite
+# Enthalpy of formation: 0 kcal/mol
+
+Pb
+ Pb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pb++
+ log_k 47.1871
+ -delta_H -278.851 kJ/mol # Calculated enthalpy of reaction Pb
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -3.1784e+001 -1.4816e-002 1.4984e+004 1.3383e+001 2.3381e+002
+# -Range: 0-300
+
+Pb(H2PO4)2
+ Pb(H2PO4)2 = + 1.0000 Pb++ + 2.0000 H+ + 2.0000 HPO4--
+ log_k -9.8400
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(H2PO4)2
+# Enthalpy of formation: 0 kcal/mol
+
+Pb(IO3)2
+ Pb(IO3)2 = + 1.0000 Pb++ + 2.0000 IO3-
+ log_k -12.5173
+ -delta_H 53.7783 kJ/mol # Calculated enthalpy of reaction Pb(IO3)2
+# Enthalpy of formation: -495.525 kJ/mol
+ -analytic -5.3573e+000 -1.4164e-002 -3.6236e+003 3.7209e+000 -6.1532e+001
+# -Range: 0-200
+
+Pb(N3)2(mono)
+ Pb(N3)2 = + 1.0000 Pb++ + 2.0000 N3-
+ log_k -8.3583
+ -delta_H 72.9495 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(mono)
+# Enthalpy of formation: 478.251 kJ/mol
+ -analytic 6.0051e+001 -1.1168e-002 -7.0041e+003 -1.6812e+001 -1.1896e+002
+# -Range: 0-200
+
+Pb(N3)2(orth)
+ Pb(N3)2 = + 1.0000 Pb++ + 2.0000 N3-
+ log_k -8.7963
+ -delta_H 75.0615 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(orth)
+# Enthalpy of formation: 476.139 kJ/mol
+ -analytic 5.9779e+001 -1.1215e-002 -7.1081e+003 -1.6732e+001 -1.2073e+002
+# -Range: 0-200
+
+Pb(Thiocyanate)2
+ Pb(Thiocyanate)2 = + 1.0000 Pb++ + 2.0000 Thiocyanate-
+ log_k -0.0910
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2
+# Enthalpy of formation: 151.212 kJ/mol
+ -analytic 7.4247e+000 -1.6226e-002 0.0000e+000 0.0000e+000 -2.3938e+005
+# -Range: 0-200
+
+Pb2Cl2CO3
+ Pb2Cl2CO3 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Cl- + 2.0000 Pb++
+ log_k -9.6180
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2Cl2CO3
+# Enthalpy of formation: 0 kcal/mol
+
+Pb2Cl5NH4
+ Pb2Cl5NH4 = + 1.0000 H+ + 1.0000 NH3 + 2.0000 Pb++ + 5.0000 Cl-
+ log_k -19.6100
+ -delta_H 119.617 kJ/mol # Calculated enthalpy of reaction Pb2Cl5NH4
+# Enthalpy of formation: -1034.51 kJ/mol
+ -analytic 1.3149e+001 -4.8598e-002 -9.8473e+003 5.9552e+000 -1.6723e+002
+# -Range: 0-200
+
+Pb2O(N3)2
+ Pb2O(N3)2 +2.0000 H+ = + 1.0000 H2O + 2.0000 N3- + 2.0000 Pb++
+ log_k -13.7066
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2O(N3)2
+# Enthalpy of formation: 0 kcal/mol
+
+Pb2SiO4
+ Pb2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Pb++
+ log_k 18.0370
+ -delta_H -83.9883 kJ/mol # Calculated enthalpy of reaction Pb2SiO4
+# Enthalpy of formation: -1363.55 kJ/mol
+ -analytic 2.7287e+002 6.3875e-002 -3.7001e+003 -1.0568e+002 -6.2927e+001
+# -Range: 0-200
+
+Pb3(PO4)2
+ Pb3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Pb++
+ log_k -19.9744
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(PO4)2
+# Enthalpy of formation: 0 kcal/mol
+
+Pb3SO6
+ Pb3SO6 +4.0000 H+ = + 1.0000 SO4-- + 2.0000 H2O + 3.0000 Pb++
+ log_k 10.5981
+ -delta_H -79.3438 kJ/mol # Calculated enthalpy of reaction Pb3SO6
+# Enthalpy of formation: -1399.17 kJ/mol
+ -analytic -5.3308e+000 -1.8639e-002 3.0245e+003 4.5760e+000 5.1362e+001
+# -Range: 0-200
+
+Pb4Cl2(OH)6
+ Pb4Cl2(OH)6 +6.0000 H+ = + 2.0000 Cl- + 4.0000 Pb++ + 6.0000 H2O
+ log_k 17.2793
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4Cl2(OH)6
+# Enthalpy of formation: 0 kcal/mol
+
+Pb4O(PO4)2
+ Pb4O(PO4)2 +4.0000 H+ = + 1.0000 H2O + 2.0000 HPO4-- + 4.0000 Pb++
+ log_k -12.5727
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4O(PO4)2
+# Enthalpy of formation: 0 kcal/mol
+
+Pb4SO7
+ Pb4SO7 +6.0000 H+ = + 1.0000 SO4-- + 3.0000 H2O + 4.0000 Pb++
+ log_k 21.7354
+ -delta_H -136.566 kJ/mol # Calculated enthalpy of reaction Pb4SO7
+# Enthalpy of formation: -1626.87 kJ/mol
+ -analytic -2.6884e+001 -2.1429e-002 6.8390e+003 1.2951e+001 1.1614e+002
+# -Range: 0-200
+
+PbBr2
+ PbBr2 = + 1.0000 Pb++ + 2.0000 Br-
+ log_k -5.2413
+ -delta_H 36.3838 kJ/mol # Calculated enthalpy of reaction PbBr2
+# Enthalpy of formation: -278.47 kJ/mol
+ -analytic 3.0977e+001 -1.6567e-002 -4.2879e+003 -6.8329e+000 -7.2825e+001
+# -Range: 0-200
+
+PbBrF
+ PbBrF = + 1.0000 Br- + 1.0000 F- + 1.0000 Pb++
+ log_k -8.0418
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrF
+# Enthalpy of formation: 0 kcal/mol
+
+PbCO3.PbO
+ PbCO3.PbO +3.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 2.0000 Pb++
+ log_k 9.6711
+ -delta_H -55.4286 kJ/mol # Calculated enthalpy of reaction PbCO3.PbO
+# Enthalpy of formation: -918.502 kJ/mol
+ -analytic -4.2160e+001 -1.4124e-002 3.8661e+003 1.7404e+001 6.5667e+001
+# -Range: 0-200
+
+PbF2
+ PbF2 = + 1.0000 Pb++ + 2.0000 F-
+ log_k -5.2047
+ -delta_H -5.83772 kJ/mol # Calculated enthalpy of reaction PbF2
+# Enthalpy of formation: -663.937 kJ/mol
+ -analytic -2.2712e+002 -7.9552e-002 5.2198e+003 9.2173e+001 8.1516e+001
+# -Range: 0-300
+
+PbFCl
+ PbFCl = + 1.0000 Cl- + 1.0000 F- + 1.0000 Pb++
+ log_k -8.9820
+ -delta_H 33.1852 kJ/mol # Calculated enthalpy of reaction PbFCl
+# Enthalpy of formation: -534.692 kJ/mol
+ -analytic 6.1688e+000 -2.0732e-002 -3.4666e+003 1.0697e+000 -5.8869e+001
+# -Range: 0-200
+
+PbHPO4
+ PbHPO4 = + 1.0000 HPO4-- + 1.0000 Pb++
+ log_k -15.7275
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4
+# Enthalpy of formation: 0 kcal/mol
+
+PbI2
+ PbI2 = + 1.0000 Pb++ + 2.0000 I-
+ log_k -8.0418
+ -delta_H 62.5717 kJ/mol # Calculated enthalpy of reaction PbI2
+# Enthalpy of formation: -175.456 kJ/mol
+ -analytic 1.5277e+001 -2.0582e-002 -5.1256e+003 0.0000e+000 0.0000e+000
+# -Range: 0-200
+
+PbSO4(NH3)2
+ PbSO4(NH3)2 = + 1.0000 Pb++ + 1.0000 SO4-- + 2.0000 NH3
+ log_k -2.0213
+ -delta_H 28.284 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)2
+# Enthalpy of formation: -1099.64 kJ/mol
+ -analytic 3.5718e-001 -1.0192e-002 -2.0095e+003 2.9853e+000 -3.4124e+001
+# -Range: 0-200
+
+PbSO4(NH3)4
+ PbSO4(NH3)4 = + 1.0000 Pb++ + 1.0000 SO4-- + 4.0000 NH3
+ log_k 1.5024
+ -delta_H 31.155 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)4
+# Enthalpy of formation: -1265.18 kJ/mol
+ -analytic -4.1080e+001 -7.2307e-003 6.6637e+001 1.7984e+001 1.1460e+000
+# -Range: 0-200
+
+PbSeO4
+ PbSeO4 = + 1.0000 Pb++ + 1.0000 SeO4--
+ log_k -6.9372
+ -delta_H 10.8967 kJ/mol # Calculated enthalpy of reaction PbSeO4
+# Enthalpy of formation: -609.125 kJ/mol
+ -analytic 3.1292e+001 -1.4192e-002 -3.0980e+003 -9.5448e+000 -5.2618e+001
+# -Range: 0-200
+
+Pd
+ Pd +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pd++
+ log_k 12.0688
+ -delta_H -103.709 kJ/mol # Calculated enthalpy of reaction Pd
+# Enthalpy of formation: 0 kcal/mol
+ -analytic -6.2530e+001 -1.9774e-002 6.7013e+003 2.3441e+001 1.0459e+002
+# -Range: 0-300
+
+PdO
+ PdO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pd++
+ log_k 0.0643
+ -delta_H -24.422 kJ/mol # Calculated enthalpy of reaction PdO
+# Enthalpy of formation: -20.4 kcal/mol
+ -analytic -8.8921e+001 -1.9031e-002 3.8537e+003 3.3028e+001 6.0159e+001
+# -Range: 0-300
+
+Penroseite
+ NiSe2 +1.0000 H2O = + 0.5000 O2 + 1.0000 Ni++ + 2.0000 H+ + 2.0000 Se--
+ log_k -98.8004
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Penroseite
+# Enthalpy of formation: -26 kcal/mol
+ -analytic -4.7339e+001 -1.2035e-002 -2.3589e+004 1.2624e+001 -3.6808e+002
+# -Range: 0-300
+
+Pentahydrite
+ MgSO4:5H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 5.0000 H2O
+ log_k -1.3872
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pentahydrite
+# Enthalpy of formation: 0 kcal/mol
+
+Periclase
+ MgO +2.0000 H+ = + 1.0000 H2O + 1.0000 Mg++
+ log_k 21.3354
+ -delta_H -150.139 kJ/mol # Calculated enthalpy of reaction Periclase
+# Enthalpy of formation: -143.8 kcal/mol
+ -analytic -8.8465e+001 -1.8390e-002 1.0414e+004 3.2469e+001 1.6253e+002
+# -Range: 0-300
+
+Petalite
+ LiAlSi4O10 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 2.0000 H2O + 4.0000 SiO2
+ log_k -3.8153
+ -delta_H -13.1739 kJ/mol # Calculated enthalpy of reaction Petalite
+# Enthalpy of formation: -4886.15 kJ/mol
+ -analytic -6.6355e+000 2.4316e-002 1.5949e+004 -1.3341e+001 -2.2265e+006
+# -Range: 0-300
+
+Phlogopite
+ KAlMg3Si3O10(OH)2 +10.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 3.0000 Mg++ + 3.0000 SiO2 + 6.0000 H2O
+ log_k 37.4400
+ -delta_H -310.503 kJ/mol # Calculated enthalpy of reaction Phlogopite
+# Enthalpy of formation: -1488.07 kcal/mol
+ -analytic -8.7730e+001 -1.7253e-002 2.3748e+004 2.4465e+001 -8.9045e+005
+# -Range: 0-300
+
+Phosgenite
+ Pb2(CO3)Cl2 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Cl- + 2.0000 Pb++
+ log_k -9.6355
+ -delta_H 49.0844 kJ/mol # Calculated enthalpy of reaction Phosgenite
+# Enthalpy of formation: -1071.34 kJ/mol
+ -analytic 3.4909e+000 -2.9365e-002 -4.6327e+003 4.5068e+000 -7.8671e+001
+# -Range: 0-200
+
+Picromerite
+ K2Mg(SO4)2:6H2O = + 1.0000 Mg++ + 2.0000 K+ + 2.0000 SO4-- + 6.0000 H2O
+ log_k -4.4396
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Picromerite
+# Enthalpy of formation: 0 kcal/mol
+
+Pirssonite
+ Na2Ca(CO3)2:2H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 H2O + 2.0000 HCO3- + 2.0000 Na+
+ log_k 11.3230
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pirssonite
+# Enthalpy of formation: 0 kcal/mol
+
+Plattnerite
+ PbO2 +4.0000 H+ = + 1.0000 Pb++++ + 2.0000 H2O
+ log_k -7.9661
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Plattnerite
+# Enthalpy of formation: -277.363 kJ/mol
+
+Plumbogummite
+ PbAl3(PO4)2(OH)5:H2O +7.0000 H+ = + 1.0000 Pb++ + 2.0000 HPO4-- + 3.0000 Al+++ + 6.0000 H2O
+ log_k -8.1463
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Plumbogummite
+# Enthalpy of formation: 0 kcal/mol
+
+Pm
+ Pm +3.0000 H+ +0.7500 O2 = + 1.0000 Pm+++ + 1.5000 H2O
+ log_k 180.6737
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pm
+# Enthalpy of formation: 0 kcal/mol
+
+Pm(OH)3
+ Pm(OH)3 +3.0000 H+ = + 1.0000 Pm+++ + 3.0000 H2O
+ log_k 17.4852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3
+# Enthalpy of formation: 0 kcal/mol
+
+Pm(OH)3(am)
+ Pm(OH)3 +3.0000 H+ = + 1.0000 Pm+++ + 3.0000 H2O
+ log_k 18.2852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3(am)
+# Enthalpy of formation: 0 kcal/mol
+
+Pm2(CO3)3
+ Pm2(CO3)3 +3.0000 H+ = + 2.0000 Pm+++ + 3.0000 HCO3-
+ log_k -3.5636
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2(CO3)3
+# Enthalpy of formation: 0 kcal/mol
+
+Pm2O3
+ Pm2O3 +6.0000 H+ = + 2.0000 Pm+++ + 3.0000 H2O
+ log_k 48.8000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2O3
+# Enthalpy of formation: 0 kcal/mol
+
+PmF3:.5H2O
+ PmF3:.5H2O = + 0.5000 H2O + 1.0000 Pm+++ + 3.0000 F-
+ log_k -18.1000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PmF3:.5H2O
+# Enthalpy of formation: 0 kcal/mol
+
+PmPO4:10H2O
+ PmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pm+++ + 10.0000 H2O
+ log_k -12.1782
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4:10H2O
+# Enthalpy of formation: 0 kcal/mol
+
+Polydymite
+ Ni3S4 +2.0000 H+ = + 1.0000 S2-- + 2.0000 HS- + 3.0000 Ni++
+ log_k -48.9062
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Polydymite
+# Enthalpy of formation: -78.014 kcal/mol
+ -analytic -1.8030e+001 -4.6945e-002 -1.1557e+004 8.8339e+000 -1.9625e+002
+# -Range: 0-200
+
+Polyhalite
+ K2MgCa2(SO4)4:2H2O = + 1.0000 Mg++ + 2.0000 Ca++ + 2.0000 H2O + 2.0000 K+ + 4.0000 SO4--
+ log_k -14.3124
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Polyhalite
+# Enthalpy of formation: 0 kcal/mol
+
+Portlandite
+ Ca(OH)2 +2.0000 H+ = + 1.0000 Ca++ + 2.0000 H2O
+ log_k 22.5552
+ -delta_H -128.686 kJ/mol # Calculated enthalpy of reaction Portlandite
+# Enthalpy of formation: -986.074 kJ/mol
+ -analytic -8.3848e+001 -1.8373e-002 9.3154e+003 3.2584e+001 1.4538e+002
+# -Range: 0-300
+
+Pr
+ Pr +3.0000 H+ +0.7500 O2 = + 1.0000 Pr+++ + 1.5000 H2O
+ log_k 183.6893
+ -delta_H -1125.92 kJ/mol # Calculated enthalpy of reaction Pr
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -4.1136e+002 -7.5853e-002 7.9974e+004 1.4718e+002 -1.3148e+006
+# -Range: 0-300
+
+Pr(OH)3
+ Pr(OH)3 +3.0000 H+ = + 1.0000 Pr+++ + 3.0000 H2O
+ log_k 19.5852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3
+# Enthalpy of formation: 0 kcal/mol
+
+Pr(OH)3(am)
+ Pr(OH)3 +3.0000 H+ = + 1.0000 Pr+++ + 3.0000 H2O
+ log_k 21.0852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3(am)
+# Enthalpy of formation: 0 kcal/mol
+
+Pr2(CO3)3
+ Pr2(CO3)3 +3.0000 H+ = + 2.0000 Pr+++ + 3.0000 HCO3-
+ log_k -3.8136
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2(CO3)3
+# Enthalpy of formation: 0 kcal/mol
+
+Pr2O3
+ Pr2O3 +6.0000 H+ = + 2.0000 Pr+++ + 3.0000 H2O
+ log_k 61.4000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2O3
+# Enthalpy of formation: 0 kcal/mol
+
+PrF3:.5H2O
+ PrF3:.5H2O = + 0.5000 H2O + 1.0000 Pr+++ + 3.0000 F-
+ log_k -18.7000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PrF3:.5H2O
+# Enthalpy of formation: 0 kcal/mol
+
+PrPO4:10H2O
+ PrPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pr+++ + 10.0000 H2O
+ log_k -12.2782
+ -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4:10H2O
+# Enthalpy of formation: 0 kcal/mol
+
+Prehnite
+ Ca2Al2Si3O10(OH)2 +10.0000 H+ = + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O
+ log_k 32.9305
+ -delta_H -311.875 kJ/mol # Calculated enthalpy of reaction Prehnite
+# Enthalpy of formation: -1481.65 kcal/mol
+ -analytic -3.5763e+001 -2.1396e-002 2.0167e+004 6.3554e+000 -7.4967e+005
+# -Range: 0-300
+
+Przhevalskite
+ Pb(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Pb++ + 2.0000 HPO4-- + 2.0000 UO2++
+ log_k -20.0403
+ -delta_H -71.1058 kJ/mol # Calculated enthalpy of reaction Przhevalskite
+# Enthalpy of formation: -1087.51 kcal/mol
+ -analytic -2.9817e+001 -4.0756e-002 1.0077e+003 7.4885e+000 1.7122e+001
+# -Range: 0-200
+
+Pseudowollastonite
+ CaSiO3 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 SiO2
+ log_k 13.9997
+ -delta_H -79.4625 kJ/mol # Calculated enthalpy of reaction Pseudowollastonite
+# Enthalpy of formation: -388.9 kcal/mol
+ -analytic 2.6691e+001 6.3323e-003 5.5723e+003 -1.1822e+001 -3.6038e+005
+# -Range: 0-300
+
+Pu
+ Pu +4.0000 H+ +1.0000 O2 = + 1.0000 Pu++++ + 2.0000 H2O
+ log_k 170.3761
+ -delta_H -1095.44 kJ/mol # Calculated enthalpy of reaction Pu
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -1.9321e+002 -3.4314e-002 6.6737e+004 6.3552e+001 -6.4737e+005
+# -Range: 0-300
+
+Pu(HPO4)2
+ Pu(HPO4)2 = + 1.0000 Pu++++ + 2.0000 HPO4--
+ log_k -27.7025
+ -delta_H -33.4449 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2
+# Enthalpy of formation: -3086.61 kJ/mol
+ -analytic -3.6565e+002 -1.3961e-001 7.9105e+003 1.4265e+002 1.2354e+002
+# -Range: 0-300
+
+Pu(OH)3
+ Pu(OH)3 +3.0000 H+ = + 1.0000 Pu+++ + 3.0000 H2O
+ log_k 22.4499
+ -delta_H -148.067 kJ/mol # Calculated enthalpy of reaction Pu(OH)3
+# Enthalpy of formation: -1301 kJ/mol
+ -analytic -6.1342e+001 -8.6952e-003 9.7733e+003 2.1664e+001 1.5252e+002
+# -Range: 0-300
+
+Pu(OH)4
+ Pu(OH)4 +4.0000 H+ = + 1.0000 Pu++++ + 4.0000 H2O
+ log_k 0.7578
+ -delta_H -68.6543 kJ/mol # Calculated enthalpy of reaction Pu(OH)4
+# Enthalpy of formation: -1610.59 kJ/mol
+ -analytic -9.3473e+001 -1.0579e-002 6.5974e+003 3.0415e+001 1.0297e+002
+# -Range: 0-300
+
+Pu2O3
+ Pu2O3 +6.0000 H+ = + 2.0000 Pu+++ + 3.0000 H2O
+ log_k 48.1332
+ -delta_H -360.26 kJ/mol # Calculated enthalpy of reaction Pu2O3
+# Enthalpy of formation: -1680.36 kJ/mol
+ -analytic -8.7831e+001 -1.9784e-002 2.0832e+004 2.9096e+001 3.2509e+002
+# -Range: 0-300
+
+PuF3
+ PuF3 = + 1.0000 Pu+++ + 3.0000 F-
+ log_k -10.1872
+ -delta_H -46.2608 kJ/mol # Calculated enthalpy of reaction PuF3
+# Enthalpy of formation: -1551.33 kJ/mol
+ -analytic -3.1104e+002 -1.0854e-001 8.7435e+003 1.2279e+002 1.3653e+002
+# -Range: 0-300
+
+PuF4
+ PuF4 = + 1.0000 Pu++++ + 4.0000 F-
+ log_k -13.2091
+ -delta_H -100.039 kJ/mol # Calculated enthalpy of reaction PuF4
+# Enthalpy of formation: -1777.24 kJ/mol
+ -analytic -4.3072e+002 -1.4500e-001 1.4076e+004 1.6709e+002 2.1977e+002
+# -Range: 0-300
+
+PuO2
+ PuO2 +4.0000 H+ = + 1.0000 Pu++++ + 2.0000 H2O
+ log_k -7.3646
+ -delta_H -51.8827 kJ/mol # Calculated enthalpy of reaction PuO2
+# Enthalpy of formation: -1055.69 kJ/mol
+ -analytic -7.1933e+001 -1.1841e-002 4.4494e+003 2.1491e+001 6.9450e+001
+# -Range: 0-300
+
+PuO2(OH)2
+ PuO2(OH)2 +2.0000 H+ = + 1.0000 PuO2++ + 2.0000 H2O
+ log_k 3.5499
+ -delta_H -35.7307 kJ/mol # Calculated enthalpy of reaction PuO2(OH)2
+# Enthalpy of formation: -1357.52 kJ/mol
+ -analytic -2.6536e+001 -1.6542e-003 2.8262e+003 8.5277e+000 4.4108e+001
+# -Range: 0-300
+
+PuO2HPO4
+ PuO2HPO4 = + 1.0000 HPO4-- + 1.0000 PuO2++
+ log_k -12.6074
+ -delta_H -10.108 kJ/mol # Calculated enthalpy of reaction PuO2HPO4
+# Enthalpy of formation: -2103.55 kJ/mol
+ -analytic -1.6296e+002 -6.6166e-002 3.0557e+003 6.4577e+001 4.7729e+001
+# -Range: 0-300
+
+PuO2OH(am)
+ PuO2OH +1.0000 H+ = + 1.0000 H2O + 1.0000 PuO2+
+ log_k 5.4628
+ -delta_H -42.4933 kJ/mol # Calculated enthalpy of reaction PuO2OH(am)
+# Enthalpy of formation: -1157.53 kJ/mol
+ -analytic -3.1316e+000 6.7573e-003 2.6884e+003 -9.8622e-001 4.1951e+001
+# -Range: 0-300
+
+Pyrite
+ FeS2 +1.0000 H2O = + 0.2500 H+ + 0.2500 SO4-- + 1.0000 Fe++ + 1.7500 HS-
+ log_k -24.6534
+ -delta_H 109.535 kJ/mol # Calculated enthalpy of reaction Pyrite
+# Enthalpy of formation: -41 kcal/mol
+ -analytic -2.4195e+002 -8.7948e-002 -6.2911e+002 9.9248e+001 -9.7454e+000
+# -Range: 0-300
+
+Pyrolusite
+ MnO2 = + 0.5000 Mn++ + 0.5000 MnO4--
+ log_k -17.6439
+ -delta_H 83.3804 kJ/mol # Calculated enthalpy of reaction Pyrolusite
+# Enthalpy of formation: -520.031 kJ/mol
+ -analytic -1.1541e+002 -4.1665e-002 -1.8960e+003 4.7094e+001 -2.9551e+001
+# -Range: 0-300
+
+Pyromorphite
+ Pb5(PO4)3Cl +3.0000 H+ = + 1.0000 Cl- + 3.0000 HPO4-- + 5.0000 Pb++
+ log_k -47.8954
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite
+# Enthalpy of formation: 0 kcal/mol
+
+Pyromorphite-OH
+ Pb5(OH)(PO4)3 +4.0000 H+ = + 1.0000 H2O + 3.0000 HPO4-- + 5.0000 Pb++
+ log_k -26.2653
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH
+# Enthalpy of formation: 0 kcal/mol
+
+Pyrophyllite
+ Al2Si4O10(OH)2 +6.0000 H+ = + 2.0000 Al+++ + 4.0000 H2O + 4.0000 SiO2
+ log_k 0.4397
+ -delta_H -102.161 kJ/mol # Calculated enthalpy of reaction Pyrophyllite
+# Enthalpy of formation: -1345.31 kcal/mol
+ -analytic 1.1066e+001 1.2707e-002 1.6417e+004 -1.9596e+001 -1.8791e+006
+# -Range: 0-300
+
+Pyrrhotite
+ FeS +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HS-
+ log_k -3.7193
+ -delta_H -7.9496 kJ/mol # Calculated enthalpy of reaction Pyrrhotite
+# Enthalpy of formation: -24 kcal/mol
+ -analytic -1.5785e+002 -5.2258e-002 3.9711e+003 6.3195e+001 6.2012e+001
+# -Range: 0-300
+
+Quartz
+ SiO2 = + 1.0000 SiO2
+ log_k -3.9993
+ -delta_H 32.949 kJ/mol # Calculated enthalpy of reaction Quartz
+# Enthalpy of formation: -217.65 kcal/mol
+ -analytic 7.7698e-002 1.0612e-002 3.4651e+003 -4.3551e+000 -7.2138e+005
+# -Range: 0-300
+
+Ra
+ Ra +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ra++
+ log_k 141.3711
+ -delta_H -807.374 kJ/mol # Calculated enthalpy of reaction Ra
+# Enthalpy of formation: 0 kJ/mol
+ -analytic 4.9867e+001 5.9412e-003 4.0293e+004 -1.8356e+001 6.8421e+002
+# -Range: 0-200
+
+Ra(NO3)2
+ Ra(NO3)2 = + 1.0000 Ra++ + 2.0000 NO3-
+ log_k -2.2419
+ -delta_H 50.4817 kJ/mol # Calculated enthalpy of reaction Ra(NO3)2
+# Enthalpy of formation: -991.706 kJ/mol
+ -analytic 2.2001e+001 -9.5263e-003 -3.9389e+003 -3.3143e+000 -6.6896e+001
+# -Range: 0-200
+
+RaCl2:2H2O
+ RaCl2:2H2O = + 1.0000 Ra++ + 2.0000 Cl- + 2.0000 H2O
+ log_k -0.7647
+ -delta_H 32.6266 kJ/mol # Calculated enthalpy of reaction RaCl2:2H2O
+# Enthalpy of formation: -1466.07 kJ/mol
+ -analytic -2.5033e+001 -1.8918e-002 -1.5713e+003 1.4213e+001 -2.6673e+001
+# -Range: 0-200
+
+RaSO4
+ RaSO4 = + 1.0000 Ra++ + 1.0000 SO4--
+ log_k -10.4499
+ -delta_H 40.309 kJ/mol # Calculated enthalpy of reaction RaSO4
+# Enthalpy of formation: -1477.51 kJ/mol
+ -analytic 4.8025e+001 -1.1376e-002 -5.1347e+003 -1.5306e+001 -8.7211e+001
+# -Range: 0-200
+
+Rankinite
+ Ca3Si2O7 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Ca++ + 3.0000 H2O
+ log_k 51.9078
+ -delta_H -302.089 kJ/mol # Calculated enthalpy of reaction Rankinite
+# Enthalpy of formation: -941.7 kcal/mol
+ -analytic -9.6393e+001 -1.6592e-002 2.4832e+004 3.2541e+001 -9.4630e+005
+# -Range: 0-300
+
+Rb
+ Rb +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Rb+
+ log_k 71.1987
+ -delta_H -391.009 kJ/mol # Calculated enthalpy of reaction Rb
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -2.1179e+001 -8.7978e-003 2.0934e+004 1.0011e+001 3.2667e+002
+# -Range: 0-300
+
+Rb2UO4
+ Rb2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Rb+
+ log_k 34.0089
+ -delta_H -170.224 kJ/mol # Calculated enthalpy of reaction Rb2UO4
+# Enthalpy of formation: -1922.7 kJ/mol
+ -analytic -3.8205e+001 3.1862e-003 1.0973e+004 1.3925e+001 1.8636e+002
+# -Range: 0-200
+
+Re
+ Re +1.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 ReO4-
+ log_k 105.9749
+ -delta_H -623.276 kJ/mol # Calculated enthalpy of reaction Re
+# Enthalpy of formation: 0 kJ/mol
+ -analytic 1.4535e+001 -2.9877e-002 2.9910e+004 0.0000e+000 0.0000e+000
+# -Range: 0-300
+
+Realgar
+ AsS +2.0000 H2O = + 0.5000 S2O4-- + 1.0000 AsH3 + 1.0000 H+
+ log_k -60.2768
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Realgar
+# Enthalpy of formation: -71.406 kJ/mol
+
+Rhodochrosite
+ MnCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mn++
+ log_k -0.1928
+ -delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite
+# Enthalpy of formation: -212.521 kcal/mol
+ -analytic -1.6195e+002 -4.9344e-002 5.0937e+003 6.4402e+001 7.9531e+001
+# -Range: 0-300
+
+Rhodonite
+ MnSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Mn++ + 1.0000 SiO2
+ log_k 9.7301
+ -delta_H -64.7121 kJ/mol # Calculated enthalpy of reaction Rhodonite
+# Enthalpy of formation: -1319.42 kJ/mol
+ -analytic 2.0585e+001 4.9941e-003 4.5816e+003 -9.8212e+000 -3.0658e+005
+# -Range: 0-300
+
+Ripidolite-14A
+ Mg3Fe2Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe++ + 3.0000 Mg++ + 3.0000 SiO2 + 12.0000 H2O
+ log_k 60.9638
+ -delta_H -572.472 kJ/mol # Calculated enthalpy of reaction Ripidolite-14A
+# Enthalpy of formation: -1947.87 kcal/mol
+ -analytic -1.8376e+002 -6.1934e-002 3.2458e+004 6.2290e+001 5.0653e+002
+# -Range: 0-300
+
+Ripidolite-7A
+ Mg3Fe2Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe++ + 3.0000 Mg++ + 3.0000 SiO2 + 12.0000 H2O
+ log_k 64.3371
+ -delta_H -586.325 kJ/mol # Calculated enthalpy of reaction Ripidolite-7A
+# Enthalpy of formation: -1944.56 kcal/mol
+ -analytic -1.9557e+002 -6.3779e-002 3.3634e+004 6.7057e+001 5.2489e+002
+# -Range: 0-300
+
+Romarchite
+ SnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Sn++
+ log_k 1.3625
+ -delta_H -8.69017 kJ/mol # Calculated enthalpy of reaction Romarchite
+# Enthalpy of formation: -68.34 kcal/mol
+ -analytic -6.3187e+001 -1.5821e-002 2.2786e+003 2.4900e+001 3.5574e+001
+# -Range: 0-300
+
+Ru
+ Ru +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ru++
+ log_k 16.6701
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ru
+# Enthalpy of formation: 0 kJ/mol
+
+Ru(OH)3:H2O(am)
+ Ru(OH)3:H2O +3.0000 H+ = + 1.0000 Ru+++ + 4.0000 H2O
+ log_k 1.6338
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)3:H2O(am)
+# Enthalpy of formation: 0 kcal/mol
+
+RuBr3
+ RuBr3 = + 1.0000 Ru+++ + 3.0000 Br-
+ log_k 3.1479
+ -delta_H 0 # Not possible to calculate enthalpy of reaction RuBr3
+# Enthalpy of formation: -147.76 kJ/mol
+
+RuCl3
+ RuCl3 = + 1.0000 Ru+++ + 3.0000 Cl-
+ log_k 10.8215
+ -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3
+# Enthalpy of formation: -221.291 kJ/mol
+
+RuI3
+ RuI3 = + 1.0000 Ru+++ + 3.0000 I-
+ log_k -12.4614
+ -delta_H 0 # Not possible to calculate enthalpy of reaction RuI3
+# Enthalpy of formation: -58.425 kJ/mol
+
+RuO2
+ RuO2 +2.0000 H+ = + 1.0000 Ru(OH)2++
+ log_k -5.4835
+ -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2
+# Enthalpy of formation: -307.233 kJ/mol
+
+RuO2:2H2O(am)
+ RuO2:2H2O +2.0000 H+ = + 1.0000 Ru(OH)2++ + 2.0000 H2O
+ log_k 0.9045
+ -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2:2H2O(am)
+# Enthalpy of formation: 0 kcal/mol
+
+RuO4
+ RuO4 = + 1.0000 RuO4
+ log_k -0.9636
+ -delta_H 6.305 kJ/mol # Calculated enthalpy of reaction RuO4
+# Enthalpy of formation: -244.447 kJ/mol
+
+RuSe2
+ RuSe2 +2.0000 H2O = + 1.0000 Ru(OH)2++ + 2.0000 H+ + 2.0000 Se--
+ log_k -113.7236
+ -delta_H 0 # Not possible to calculate enthalpy of reaction RuSe2
+# Enthalpy of formation: -146.274 kJ/mol
+
+Rutherfordine
+ UO2CO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 UO2++
+ log_k -4.1064
+ -delta_H -19.4032 kJ/mol # Calculated enthalpy of reaction Rutherfordine
+# Enthalpy of formation: -1689.53 kJ/mol
+ -analytic -8.8224e+001 -3.1434e-002 2.6675e+003 3.4161e+001 4.1650e+001
+# -Range: 0-300
+
+Rutile
+ TiO2 +2.0000 H2O = + 1.0000 Ti(OH)4
+ log_k -9.6452
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Rutile
+# Enthalpy of formation: -226.107 kcal/mol
+
+S
+ S +1.0000 H2O = + 0.5000 O2 + 1.0000 H+ + 1.0000 HS-
+ log_k -45.0980
+ -delta_H 263.663 kJ/mol # Calculated enthalpy of reaction S
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -8.8928e+001 -2.8454e-002 -1.1516e+004 3.6747e+001 -1.7966e+002
+# -Range: 0-300
+
+Safflorite
+ CoAs2 +2.0000 H2O +1.0000 H+ +0.5000 O2 = + 1.0000 AsH3 + 1.0000 Co++ + 1.0000 H2AsO3-
+ log_k -3.6419
+ -delta_H -52.7226 kJ/mol # Calculated enthalpy of reaction Safflorite
+# Enthalpy of formation: -23.087 kcal/mol
+
+Saleeite
+ Mg(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Mg++ + 2.0000 HPO4-- + 2.0000 UO2++
+ log_k -19.4575
+ -delta_H -110.816 kJ/mol # Calculated enthalpy of reaction Saleeite
+# Enthalpy of formation: -1189.61 kcal/mol
+ -analytic -6.0028e+001 -4.4391e-002 3.9168e+003 1.6428e+001 6.6533e+001
+# -Range: 0-200
+
+Sanbornite
+ BaSi2O5 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O + 2.0000 SiO2
+ log_k 9.4753
+ -delta_H -31.0845 kJ/mol # Calculated enthalpy of reaction Sanbornite
+# Enthalpy of formation: -2547.8 kJ/mol
+ -analytic -2.5381e+001 1.2999e-002 1.2330e+004 2.1053e+000 -1.3913e+006
+# -Range: 0-300
+
+Sanidine_high
+ KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2
+ log_k 0.9239
+ -delta_H -35.0284 kJ/mol # Calculated enthalpy of reaction Sanidine_high
+# Enthalpy of formation: -946.538 kcal/mol
+ -analytic -3.4889e+000 1.4495e-002 1.2856e+004 -9.8978e+000 -1.6572e+006
+# -Range: 0-300
+
+Saponite-Ca
+ Ca.165Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Ca++ + 0.3300 Al+++ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O
+ log_k 26.2900
+ -delta_H -207.971 kJ/mol # Calculated enthalpy of reaction Saponite-Ca
+# Enthalpy of formation: -1436.51 kcal/mol
+ -analytic -4.6904e+001 6.2555e-003 2.2572e+004 5.3198e+000 -1.5725e+006
+# -Range: 0-300
+
+Saponite-Cs
+ Cs.33Si3.67Al.33Mg3O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Cs+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O
+ log_k 25.8528
+ -delta_H -195.407 kJ/mol # Calculated enthalpy of reaction Saponite-Cs
+# Enthalpy of formation: -1438.44 kcal/mol
+ -analytic -7.7732e+001 -3.6418e-005 2.3346e+004 1.7578e+001 -1.6319e+006
+# -Range: 0-300
+
+Saponite-H
+ H.33Mg3Al.33Si3.67O10(OH)2 +6.9900 H+ = + 0.3300 Al+++ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O
+ log_k 25.3321
+ -delta_H -200.235 kJ/mol # Calculated enthalpy of reaction Saponite-H
+# Enthalpy of formation: -1416.94 kcal/mol
+ -analytic -3.9828e+001 8.9566e-003 2.2165e+004 2.3941e+000 -1.5933e+006
+# -Range: 0-300
+
+Saponite-K
+ K.33Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 K+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O
+ log_k 26.0075
+ -delta_H -196.402 kJ/mol # Calculated enthalpy of reaction Saponite-K
+# Enthalpy of formation: -1437.74 kcal/mol
+ -analytic 3.2113e+001 1.8392e-002 1.7918e+004 -2.2874e+001 -1.3542e+006
+# -Range: 0-300
+
+Saponite-Mg
+ Mg3.165Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 3.1650 Mg++ + 3.6700 SiO2 + 4.6600 H2O
+ log_k 26.2523
+ -delta_H -210.822 kJ/mol # Calculated enthalpy of reaction Saponite-Mg
+# Enthalpy of formation: -1432.79 kcal/mol
+ -analytic 9.8888e+000 1.4320e-002 1.9418e+004 -1.5259e+001 -1.3716e+006
+# -Range: 0-300
+
+Saponite-Na
+ Na.33Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Na+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O
+ log_k 26.3459
+ -delta_H -201.401 kJ/mol # Calculated enthalpy of reaction Saponite-Na
+# Enthalpy of formation: -1435.61 kcal/mol
+ -analytic -6.7611e+001 4.7327e-003 2.3586e+004 1.2868e+001 -1.6493e+006
+# -Range: 0-300
+
+Sb
+ Sb +1.5000 H2O +0.7500 O2 = + 1.0000 Sb(OH)3
+ log_k 52.7918
+ -delta_H -335.931 kJ/mol # Calculated enthalpy of reaction Sb
+# Enthalpy of formation: 0 kJ/mol
+
+Sb(OH)3
+ Sb(OH)3 = + 1.0000 Sb(OH)3
+ log_k -7.0953
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)3
+# Enthalpy of formation: 0 kcal/mol
+
+Sb2O3
+ Sb2O3 +3.0000 H2O = + 2.0000 Sb(OH)3
+ log_k -8.9600
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2O3
+# Enthalpy of formation: 0 kcal/mol
+ -analytic 2.3982e+000 -7.6326e-005 -3.3787e+003 0.0000e+000 0.0000e+000
+# -Range: 0-300
+
+Sb2O4
+ Sb2O4 +3.0000 H2O = + 0.5000 O2 + 2.0000 Sb(OH)3
+ log_k -39.6139
+ -delta_H 211.121 kJ/mol # Calculated enthalpy of reaction Sb2O4
+# Enthalpy of formation: -907.251 kJ/mol
+
+Sb2O5
+ Sb2O5 +3.0000 H2O = + 1.0000 O2 + 2.0000 Sb(OH)3
+ log_k -46.9320
+ -delta_H 269.763 kJ/mol # Calculated enthalpy of reaction Sb2O5
+# Enthalpy of formation: -971.96 kJ/mol
+
+Sb4O6(cubic)
+ Sb4O6 +6.0000 H2O = + 4.0000 Sb(OH)3
+ log_k -19.6896
+ -delta_H 59.898 kJ/mol # Calculated enthalpy of reaction Sb4O6(cubic)
+# Enthalpy of formation: -1440.02 kJ/mol
+
+Sb4O6(orthorhombic)
+ Sb4O6 +6.0000 H2O = + 4.0000 Sb(OH)3
+ log_k -17.0442
+ -delta_H 37.314 kJ/mol # Calculated enthalpy of reaction Sb4O6(orthorhombic)
+# Enthalpy of formation: -1417.44 kJ/mol
+
+SbBr3
+ SbBr3 +3.0000 H2O = + 1.0000 Sb(OH)3 + 3.0000 Br- + 3.0000 H+
+ log_k 1.0554
+ -delta_H -21.5871 kJ/mol # Calculated enthalpy of reaction SbBr3
+# Enthalpy of formation: -259.197 kJ/mol
+
+SbCl3
+ SbCl3 +3.0000 H2O = + 1.0000 Sb(OH)3 + 3.0000 Cl- + 3.0000 H+
+ log_k 0.5878
+ -delta_H -35.393 kJ/mol # Calculated enthalpy of reaction SbCl3
+# Enthalpy of formation: -382.12 kJ/mol
+
+Sc
+ Sc +3.0000 H+ +0.7500 O2 = + 1.0000 Sc+++ + 1.5000 H2O
+ log_k 167.2700
+ -delta_H -1033.87 kJ/mol # Calculated enthalpy of reaction Sc
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -6.6922e+001 -2.9150e-002 5.4559e+004 2.4189e+001 8.5137e+002
+# -Range: 0-300
+
+Scacchite
+ MnCl2 = + 1.0000 Mn++ + 2.0000 Cl-
+ log_k 8.7785
+ -delta_H -73.4546 kJ/mol # Calculated enthalpy of reaction Scacchite
+# Enthalpy of formation: -481.302 kJ/mol
+ -analytic -2.3476e+002 -8.2437e-002 9.0088e+003 9.6128e+001 1.4064e+002
+# -Range: 0-300
+
+Schoepite
+ UO3:2H2O +2.0000 H+ = + 1.0000 UO2++ + 3.0000 H2O
+ log_k 4.8333
+ -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction Schoepite
+# Enthalpy of formation: -1826.1 kJ/mol
+ -analytic 1.3645e+001 1.0884e-002 2.5412e+003 -8.3167e+000 3.9649e+001
+# -Range: 0-300
+
+Schoepite-dehy(.393)
+ UO3:.393H2O +2.0000 H+ = + 1.0000 UO2++ + 1.3930 H2O
+ log_k 6.7243
+ -delta_H -69.2728 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.393)
+# Enthalpy of formation: -1347.9 kJ/mol
+ -analytic -5.6487e+001 -3.0358e-003 5.7044e+003 1.8179e+001 9.6887e+001
+# -Range: 0-200
+
+Schoepite-dehy(.648)
+ UO3:.648H2O +2.0000 H+ = + 1.0000 UO2++ + 1.6480 H2O
+ log_k 6.2063
+ -delta_H -65.4616 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.648)
+# Enthalpy of formation: -1424.6 kJ/mol
+ -analytic -6.3010e+001 -3.0276e-003 5.8033e+003 2.0471e+001 9.8569e+001
+# -Range: 0-200
+
+Schoepite-dehy(.85)
+ UO3:.85H2O +2.0000 H+ = + 1.0000 UO2++ + 1.8500 H2O
+ log_k 5.0970
+ -delta_H -56.4009 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.85)
+# Enthalpy of formation: -1491.4 kJ/mol
+ -analytic -6.7912e+001 -3.0420e-003 5.5690e+003 2.2323e+001 9.4593e+001
+# -Range: 0-200
+
+Schoepite-dehy(.9)
+ UO3:.9H2O +2.0000 H+ = + 1.0000 UO2++ + 1.9000 H2O
+ log_k 5.0167
+ -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.9)
+# Enthalpy of formation: -1506.3 kJ/mol
+ -analytic -1.5998e+001 -2.0144e-003 3.2910e+003 4.2751e+000 5.1358e+001
+# -Range: 0-300
+
+Schoepite-dehy(1.0)
+ UO3:H2O +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O
+ log_k 5.1031
+ -delta_H -57.4767 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(1.0)
+# Enthalpy of formation: -1533.2 kJ/mol
+ -analytic -7.2080e+001 -3.0503e-003 5.8024e+003 2.3695e+001 9.8557e+001
+# -Range: 0-200
+
+Scolecite
+ CaAl2Si3O10:3H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O
+ log_k 15.8767
+ -delta_H -204.93 kJ/mol # Calculated enthalpy of reaction Scolecite
+# Enthalpy of formation: -6048.92 kJ/mol
+ -analytic 5.0656e+001 -3.1485e-003 1.0574e+004 -2.5663e+001 -5.2769e+005
+# -Range: 0-300
+
+Se
+ Se +1.0000 H2O +1.0000 O2 = + 1.0000 SeO3-- + 2.0000 H+
+ log_k 26.1436
+ -delta_H -211.221 kJ/mol # Calculated enthalpy of reaction Se
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -9.5144e+001 -6.5681e-002 1.0736e+004 4.2358e+001 1.6755e+002
+# -Range: 0-300
+
+Se2O5
+ Se2O5 +2.0000 H2O = + 1.0000 SeO3-- + 1.0000 SeO4-- + 4.0000 H+
+ log_k 9.5047
+ -delta_H -123.286 kJ/mol # Calculated enthalpy of reaction Se2O5
+# Enthalpy of formation: -98.8 kcal/mol
+ -analytic 1.1013e+002 -2.4491e-002 -5.6147e+002 -3.6960e+001 -9.5719e+000
+# -Range: 0-200
+
+SeCl4
+ SeCl4 +3.0000 H2O = + 1.0000 SeO3-- + 4.0000 Cl- + 6.0000 H+
+ log_k 14.4361
+ -delta_H -131.298 kJ/mol # Calculated enthalpy of reaction SeCl4
+# Enthalpy of formation: -45.1 kcal/mol
+ -analytic -4.0215e+002 -1.8323e-001 1.3074e+004 1.7267e+002 2.0413e+002
+# -Range: 0-300
+
+SeO3
+ SeO3 +1.0000 H2O = + 1.0000 SeO4-- + 2.0000 H+
+ log_k 19.2015
+ -delta_H -143.022 kJ/mol # Calculated enthalpy of reaction SeO3
+# Enthalpy of formation: -40.7 kcal/mol
+ -analytic -1.4199e+002 -6.4398e-002 9.5505e+003 5.9941e+001 1.4907e+002
+# -Range: 0-300
+
+Sellaite
+ MgF2 = + 1.0000 Mg++ + 2.0000 F-
+ log_k -9.3843
+ -delta_H -12.4547 kJ/mol # Calculated enthalpy of reaction Sellaite
+# Enthalpy of formation: -1124.2 kJ/mol
+ -analytic -2.6901e+002 -8.5487e-002 6.8237e+003 1.0595e+002 1.0656e+002
+# -Range: 0-300
+
+Sepiolite
+ Mg4Si6O15(OH)2:6H2O +8.0000 H+ = + 4.0000 Mg++ + 6.0000 SiO2 + 11.0000 H2O
+ log_k 30.4439
+ -delta_H -157.339 kJ/mol # Calculated enthalpy of reaction Sepiolite
+# Enthalpy of formation: -2418 kcal/mol
+ -analytic 1.8690e+001 4.7544e-002 2.6765e+004 -2.5301e+001 -2.6498e+006
+# -Range: 0-300
+
+Shcherbinaite
+ V2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 VO2+
+ log_k -1.4520
+ -delta_H -34.7917 kJ/mol # Calculated enthalpy of reaction Shcherbinaite
+# Enthalpy of formation: -1550.6 kJ/mol
+ -analytic -1.4791e+002 -2.2464e-002 6.6865e+003 5.2832e+001 1.0438e+002
+# -Range: 0-300
+
+Si
+ Si +1.0000 O2 = + 1.0000 SiO2
+ log_k 148.9059
+ -delta_H -865.565 kJ/mol # Calculated enthalpy of reaction Si
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -5.7245e+002 -7.6302e-002 8.3516e+004 2.0045e+002 -2.8494e+006
+# -Range: 0-300
+
+SiO2(am)
+ SiO2 = + 1.0000 SiO2
+ log_k -2.7136
+ -delta_H 20.0539 kJ/mol # Calculated enthalpy of reaction SiO2(am)
+# Enthalpy of formation: -214.568 kcal/mol
+ -analytic 1.2109e+000 7.0767e-003 2.3634e+003 -3.4449e+000 -4.8591e+005
+# -Range: 0-300
+
+Siderite
+ FeCO3 +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HCO3-
+ log_k -0.1920
+ -delta_H -32.5306 kJ/mol # Calculated enthalpy of reaction Siderite
+# Enthalpy of formation: -179.173 kcal/mol
+ -analytic -1.5990e+002 -4.9361e-002 5.4947e+003 6.3032e+001 8.5787e+001
+# -Range: 0-300
+
+Sillimanite
+ Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O
+ log_k 16.3080
+ -delta_H -238.442 kJ/mol # Calculated enthalpy of reaction Sillimanite
+# Enthalpy of formation: -615.099 kcal/mol
+ -analytic -7.1610e+001 -3.2196e-002 1.2493e+004 2.2449e+001 1.9496e+002
+# -Range: 0-300
+
+Sklodowskite
+ Mg(H3O)2(UO2)2(SiO4)2:4H2O +6.0000 H+ = + 1.0000 Mg++ + 2.0000 SiO2 + 2.0000 UO2++ + 10.0000 H2O
+ log_k 13.7915
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Sklodowskite
+# Enthalpy of formation: 0 kcal/mol
+
+Sm
+ Sm +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sm++
+ log_k 133.1614
+ -delta_H -783.944 kJ/mol # Calculated enthalpy of reaction Sm
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -7.1599e+001 -2.0083e-002 4.2693e+004 2.7291e+001 6.6621e+002
+# -Range: 0-300
+
+Sm(OH)3
+ Sm(OH)3 +3.0000 H+ = + 1.0000 Sm+++ + 3.0000 H2O
+ log_k 16.4852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3
+# Enthalpy of formation: 0 kcal/mol
+
+Sm(OH)3(am)
+ Sm(OH)3 +3.0000 H+ = + 1.0000 Sm+++ + 3.0000 H2O
+ log_k 18.5852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3(am)
+# Enthalpy of formation: 0 kcal/mol
+
+Sm2(CO3)3
+ Sm2(CO3)3 +3.0000 H+ = + 2.0000 Sm+++ + 3.0000 HCO3-
+ log_k -3.5136
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(CO3)3
+# Enthalpy of formation: 0 kcal/mol
+
+Sm2(SO4)3
+ Sm2(SO4)3 = + 2.0000 Sm+++ + 3.0000 SO4--
+ log_k -9.8000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(SO4)3
+# Enthalpy of formation: 0 kcal/mol
+
+Sm2O3
+ Sm2O3 +6.0000 H+ = + 2.0000 Sm+++ + 3.0000 H2O
+ log_k 42.9000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2O3
+# Enthalpy of formation: 0 kcal/mol
+
+SmF3:.5H2O
+ SmF3:.5H2O = + 0.5000 H2O + 1.0000 Sm+++ + 3.0000 F-
+ log_k -17.5000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction SmF3:.5H2O
+# Enthalpy of formation: 0 kcal/mol
+
+SmPO4:10H2O
+ SmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Sm+++ + 10.0000 H2O
+ log_k -12.1782
+ -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4:10H2O
+# Enthalpy of formation: 0 kcal/mol
+
+Smectite-high-Fe-Mg
+# Ca.025Na.1K.2Fe++.5Fe+++.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+ = + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O
+ Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+ = + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O
+ log_k 17.4200
+ -delta_H -199.841 kJ/mol # Calculated enthalpy of reaction Smectite-high-Fe-Mg
+# Enthalpy of formation: -1351.39 kcal/mol
+ -analytic -9.6102e+000 1.2551e-003 1.8157e+004 -7.9862e+000 -1.3005e+006
+# -Range: 0-300
+
+Smectite-low-Fe-Mg
+# Ca.02Na.15K.2Fe++.29Fe+++.16Mg.9Al1.25Si3.75H2O1 +7.0000 H+ = + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O
+ Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 +7.0000 H+ = + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O
+ log_k 11.0405
+ -delta_H -144.774 kJ/mol # Calculated enthalpy of reaction Smectite-low-Fe-Mg
+# Enthalpy of formation: -1352.12 kcal/mol
+ -analytic -1.7003e+001 6.9848e-003 1.8359e+004 -6.8896e+000 -1.6637e+006
+# -Range: 0-300
+
+Smithsonite
+ ZnCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Zn++
+ log_k 0.4633
+ -delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite
+# Enthalpy of formation: -194.26 kcal/mol
+ -analytic -1.6452e+002 -5.0231e-002 5.5925e+003 6.5139e+001 8.7314e+001
+# -Range: 0-300
+
+Sn
+ Sn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sn++
+ log_k 47.8615
+ -delta_H -288.558 kJ/mol # Calculated enthalpy of reaction Sn
+# Enthalpy of formation: 0 kcal/mol
+ -analytic -1.3075e+002 -3.3807e-002 1.9548e+004 5.0382e+001 -1.3868e+005
+# -Range: 0-300
+
+Sn(OH)2
+ Sn(OH)2 +2.0000 H+ = + 1.0000 Sn++ + 2.0000 H2O
+ log_k 1.8400
+ -delta_H -19.6891 kJ/mol # Calculated enthalpy of reaction Sn(OH)2
+# Enthalpy of formation: -560.774 kJ/mol
+ -analytic -6.1677e+001 -5.3258e-003 3.3656e+003 2.1748e+001 5.7174e+001
+# -Range: 0-200
+
+Sn(SO4)2
+ Sn(SO4)2 = + 1.0000 Sn++++ + 2.0000 SO4--
+ log_k 16.0365
+ -delta_H -159.707 kJ/mol # Calculated enthalpy of reaction Sn(SO4)2
+# Enthalpy of formation: -389.4 kcal/mol
+ -analytic 1.7787e+001 -5.1758e-002 3.7671e+003 4.1861e-001 6.3965e+001
+# -Range: 0-200
+
+Sn3S4
+ Sn3S4 +4.0000 H+ = + 1.0000 Sn++++ + 2.0000 Sn++ + 4.0000 HS-
+ log_k -61.9790
+ -delta_H 318.524 kJ/mol # Calculated enthalpy of reaction Sn3S4
+# Enthalpy of formation: -88.5 kcal/mol
+ -analytic -8.1325e+001 -7.4589e-002 -1.7953e+004 4.1138e+001 -3.0484e+002
+# -Range: 0-200
+
+SnBr2
+ SnBr2 = + 1.0000 Sn++ + 2.0000 Br-
+ log_k -1.4369
+ -delta_H 8.24248 kJ/mol # Calculated enthalpy of reaction SnBr2
+# Enthalpy of formation: -62.15 kcal/mol
+ -analytic 2.5384e+001 -1.7350e-002 -2.6653e+003 -5.1400e+000 -4.5269e+001
+# -Range: 0-200
+
+SnBr4
+ SnBr4 = + 1.0000 Sn++++ + 4.0000 Br-
+ log_k 11.1272
+ -delta_H -78.3763 kJ/mol # Calculated enthalpy of reaction SnBr4
+# Enthalpy of formation: -377.391 kJ/mol
+ -analytic 1.3516e+001 -5.5193e-002 -8.1888e+001 5.7935e+000 -1.3940e+000
+# -Range: 0-200
+
+SnCl2
+ SnCl2 = + 1.0000 Sn++ + 2.0000 Cl-
+ log_k 0.3225
+ -delta_H -11.9913 kJ/mol # Calculated enthalpy of reaction SnCl2
+# Enthalpy of formation: -79.1 kcal/mol
+ -analytic 7.9717e+000 -2.1475e-002 -1.1676e+003 1.0749e+000 -1.9829e+001
+# -Range: 0-200
+
+SnSO4
+ SnSO4 = + 1.0000 SO4-- + 1.0000 Sn++
+ log_k -23.9293
+ -delta_H 96.232 kJ/mol # Calculated enthalpy of reaction SnSO4
+# Enthalpy of formation: -242.5 kcal/mol
+ -analytic 3.0046e+001 -1.4238e-002 -7.5915e+003 -9.8122e+000 -1.2892e+002
+# -Range: 0-200
+
+SnSe
+ SnSe = + 1.0000 Se-- + 1.0000 Sn++
+ log_k -32.9506
+ -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe
+# Enthalpy of formation: -21.2 kcal/mol
+ -analytic 4.2342e+000 9.5462e-004 -8.0009e+003 -4.2997e+000 -1.3587e+002
+# -Range: 0-200
+
+SnSe2
+ SnSe2 = + 1.0000 Sn++++ + 2.0000 Se--
+ log_k -66.6570
+ -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe2
+# Enthalpy of formation: -29.8 kcal/mol
+ -analytic -3.6819e+001 -2.0966e-002 -1.5197e+004 1.1070e+001 -2.5806e+002
+# -Range: 0-200
+
+Soddyite
+ (UO2)2SiO4:2H2O +4.0000 H+ = + 1.0000 SiO2 + 2.0000 UO2++ + 4.0000 H2O
+ log_k 0.3920
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Soddyite
+# Enthalpy of formation: 0 kcal/mol
+
+Sphaerocobaltite
+ CoCO3 +1.0000 H+ = + 1.0000 Co++ + 1.0000 HCO3-
+ log_k -0.2331
+ -delta_H -30.7064 kJ/mol # Calculated enthalpy of reaction Sphaerocobaltite
+# Enthalpy of formation: -171.459 kcal/mol
+ -analytic -1.5709e+002 -4.8957e-002 5.3158e+003 6.2075e+001 8.2995e+001
+# -Range: 0-300
+
+Sphalerite
+ ZnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Zn++
+ log_k -11.4400
+ -delta_H 35.5222 kJ/mol # Calculated enthalpy of reaction Sphalerite
+# Enthalpy of formation: -49 kcal/mol
+ -analytic -1.5497e+002 -4.8953e-002 1.7850e+003 6.1472e+001 2.7899e+001
+# -Range: 0-300
+
+Spinel
+ Al2MgO4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Al+++ + 4.0000 H2O
+ log_k 37.6295
+ -delta_H -398.108 kJ/mol # Calculated enthalpy of reaction Spinel
+# Enthalpy of formation: -546.847 kcal/mol
+ -analytic -3.3895e+002 -8.3595e-002 2.9251e+004 1.2260e+002 4.5654e+002
+# -Range: 0-300
+
+Spinel-Co
+ Co3O4 +8.0000 H+ = + 1.0000 Co++ + 2.0000 Co+++ + 4.0000 H2O
+ log_k -6.4852
+ -delta_H -126.415 kJ/mol # Calculated enthalpy of reaction Spinel-Co
+# Enthalpy of formation: -891 kJ/mol
+ -analytic -3.2239e+002 -8.0782e-002 1.4635e+004 1.1755e+002 2.2846e+002
+# -Range: 0-300
+
+Spodumene
+ LiAlSi2O6 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 2.0000 H2O + 2.0000 SiO2
+ log_k 6.9972
+ -delta_H -89.1817 kJ/mol # Calculated enthalpy of reaction Spodumene
+# Enthalpy of formation: -3054.75 kJ/mol
+ -analytic -9.8111e+000 2.1191e-003 9.6920e+003 -3.0484e+000 -7.8822e+005
+# -Range: 0-300
+
+Sr
+ Sr +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sr++
+ log_k 141.7816
+ -delta_H -830.679 kJ/mol # Calculated enthalpy of reaction Sr
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -1.6271e+002 -3.1212e-002 5.1520e+004 5.9178e+001 -4.8390e+005
+# -Range: 0-300
+
+Sr(NO3)2
+ Sr(NO3)2 = + 1.0000 Sr++ + 2.0000 NO3-
+ log_k 1.1493
+ -delta_H 13.7818 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2
+# Enthalpy of formation: -978.311 kJ/mol
+ -analytic 2.8914e+000 -1.2487e-002 -1.4872e+003 2.8124e+000 -2.5256e+001
+# -Range: 0-200
+
+Sr(NO3)2:4H2O
+ Sr(NO3)2:4H2O = + 1.0000 Sr++ + 2.0000 NO3- + 4.0000 H2O
+ log_k 0.6976
+ -delta_H 47.9045 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2:4H2O
+# Enthalpy of formation: -2155.79 kJ/mol
+ -analytic -8.4518e+001 -9.1155e-003 1.0856e+003 3.4061e+001 1.8464e+001
+# -Range: 0-200
+
+Sr(OH)2
+ Sr(OH)2 +2.0000 H+ = + 1.0000 Sr++ + 2.0000 H2O
+ log_k 27.5229
+ -delta_H -153.692 kJ/mol # Calculated enthalpy of reaction Sr(OH)2
+# Enthalpy of formation: -968.892 kJ/mol
+ -analytic -5.1871e+001 -2.9123e-003 1.0175e+004 1.8643e+001 1.7280e+002
+# -Range: 0-200
+
+Sr2SiO4
+ Sr2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Sr++
+ log_k 42.8076
+ -delta_H -244.583 kJ/mol # Calculated enthalpy of reaction Sr2SiO4
+# Enthalpy of formation: -2306.61 kJ/mol
+ -analytic 3.0319e+001 2.0204e-003 1.2729e+004 -1.1584e+001 -1.9480e+005
+# -Range: 0-300
+
+Sr3(AsO4)2
+ Sr3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Sr++
+ log_k 20.6256
+ -delta_H -152.354 kJ/mol # Calculated enthalpy of reaction Sr3(AsO4)2
+# Enthalpy of formation: -3319.49 kJ/mol
+ -analytic -8.4749e+001 -2.9367e-002 9.5849e+003 3.3126e+001 1.6279e+002
+# -Range: 0-200
+
+SrBr2
+ SrBr2 = + 1.0000 Sr++ + 2.0000 Br-
+ log_k 13.1128
+ -delta_H -75.106 kJ/mol # Calculated enthalpy of reaction SrBr2
+# Enthalpy of formation: -718.808 kJ/mol
+ -analytic -1.8512e+002 -7.2423e-002 7.6861e+003 7.8401e+001 1.1999e+002
+# -Range: 0-300
+
+SrBr2:6H2O
+ SrBr2:6H2O = + 1.0000 Sr++ + 2.0000 Br- + 6.0000 H2O
+ log_k 3.6678
+ -delta_H 23.367 kJ/mol # Calculated enthalpy of reaction SrBr2:6H2O
+# Enthalpy of formation: -2532.31 kJ/mol
+ -analytic -2.2470e+002 -6.7920e-002 4.9432e+003 9.3758e+001 7.7200e+001
+# -Range: 0-300
+
+SrBr2:H2O
+ SrBr2:H2O = + 1.0000 H2O + 1.0000 Sr++ + 2.0000 Br-
+ log_k 9.6057
+ -delta_H -47.5853 kJ/mol # Calculated enthalpy of reaction SrBr2:H2O
+# Enthalpy of formation: -1032.17 kJ/mol
+ -analytic -1.9103e+002 -7.1402e-002 6.6358e+003 8.0673e+001 1.0360e+002
+# -Range: 0-300
+
+SrCl2
+ SrCl2 = + 1.0000 Sr++ + 2.0000 Cl-
+ log_k 7.9389
+ -delta_H -55.0906 kJ/mol # Calculated enthalpy of reaction SrCl2
+# Enthalpy of formation: -829.976 kJ/mol
+ -analytic -2.0097e+002 -7.6193e-002 7.0396e+003 8.4050e+001 1.0991e+002
+# -Range: 0-300
+
+SrCl2:2H2O
+ SrCl2:2H2O = + 1.0000 Sr++ + 2.0000 Cl- + 2.0000 H2O
+ log_k 3.3248
+ -delta_H -17.7313 kJ/mol # Calculated enthalpy of reaction SrCl2:2H2O
+# Enthalpy of formation: -1439.01 kJ/mol
+ -analytic -2.1551e+002 -7.4349e-002 5.9400e+003 8.9330e+001 9.2752e+001
+# -Range: 0-300
+
+SrCl2:6H2O
+ SrCl2:6H2O = + 1.0000 Sr++ + 2.0000 Cl- + 6.0000 H2O
+ log_k 1.5038
+ -delta_H 24.6964 kJ/mol # Calculated enthalpy of reaction SrCl2:6H2O
+# Enthalpy of formation: -2624.79 kJ/mol
+ -analytic -1.3225e+002 -1.8260e-002 3.7077e+003 5.1224e+001 6.3008e+001
+# -Range: 0-200
+
+SrCl2:H2O
+ SrCl2:H2O = + 1.0000 H2O + 1.0000 Sr++ + 2.0000 Cl-
+ log_k 4.7822
+ -delta_H -33.223 kJ/mol # Calculated enthalpy of reaction SrCl2:H2O
+# Enthalpy of formation: -1137.68 kJ/mol
+ -analytic -2.1825e+002 -7.7851e-002 6.5957e+003 9.0555e+001 1.0298e+002
+# -Range: 0-300
+
+SrCrO4
+ SrCrO4 = + 1.0000 CrO4-- + 1.0000 Sr++
+ log_k -3.8849
+ -delta_H -1.73636 kJ/mol # Calculated enthalpy of reaction SrCrO4
+# Enthalpy of formation: -341.855 kcal/mol
+ -analytic 2.3424e+001 -1.5589e-002 -2.1393e+003 -6.2628e+000 -3.6337e+001
+# -Range: 0-200
+
+SrF2
+ SrF2 = + 1.0000 Sr++ + 2.0000 F-
+ log_k -8.5400
+ -delta_H 0 # Not possible to calculate enthalpy of reaction SrF2
+# Enthalpy of formation: 0 kcal/mol
+
+SrHPO4
+ SrHPO4 = + 1.0000 HPO4-- + 1.0000 Sr++
+ log_k -6.2416
+ -delta_H -19.7942 kJ/mol # Calculated enthalpy of reaction SrHPO4
+# Enthalpy of formation: -1823.19 kJ/mol
+ -analytic 5.4057e+000 -1.8533e-002 -8.2021e+002 -1.3667e+000 -1.3930e+001
+# -Range: 0-200
+
+SrI2
+ SrI2 = + 1.0000 Sr++ + 2.0000 I-
+ log_k 19.2678
+ -delta_H -103.218 kJ/mol # Calculated enthalpy of reaction SrI2
+# Enthalpy of formation: -561.494 kJ/mol
+ -analytic -1.8168e+002 -7.2083e-002 9.0759e+003 7.7577e+001 1.4167e+002
+# -Range: 0-300
+
+SrO
+ SrO +2.0000 H+ = + 1.0000 H2O + 1.0000 Sr++
+ log_k 41.8916
+ -delta_H -243.875 kJ/mol # Calculated enthalpy of reaction SrO
+# Enthalpy of formation: -592.871 kJ/mol
+ -analytic -5.8463e+001 -1.4240e-002 1.4417e+004 2.2725e+001 2.2499e+002
+# -Range: 0-300
+
+SrS
+ SrS +1.0000 H+ = + 1.0000 HS- + 1.0000 Sr++
+ log_k 14.7284
+ -delta_H -93.3857 kJ/mol # Calculated enthalpy of reaction SrS
+# Enthalpy of formation: -473.63 kJ/mol
+ -analytic -1.3048e+002 -4.4837e-002 7.8429e+003 5.3442e+001 1.2242e+002
+# -Range: 0-300
+
+SrSeO4
+ SrSeO4 = + 1.0000 SeO4-- + 1.0000 Sr++
+ log_k -4.4000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction SrSeO4
+# Enthalpy of formation: 0 kcal/mol
+
+SrSiO3
+ SrSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 SiO2 + 1.0000 Sr++
+ log_k 14.8438
+ -delta_H -79.6112 kJ/mol # Calculated enthalpy of reaction SrSiO3
+# Enthalpy of formation: -1634.83 kJ/mol
+ -analytic 2.2592e+001 6.0821e-003 5.9982e+003 -1.0213e+001 -3.9529e+005
+# -Range: 0-300
+
+SrUO4(alpha)
+ SrUO4 +4.0000 H+ = + 1.0000 Sr++ + 1.0000 UO2++ + 2.0000 H2O
+ log_k 19.1650
+ -delta_H -151.984 kJ/mol # Calculated enthalpy of reaction SrUO4(alpha)
+# Enthalpy of formation: -1989.6 kJ/mol
+ -analytic -7.4169e+001 -1.6686e-002 9.8721e+003 2.6345e+001 1.5407e+002
+# -Range: 0-300
+
+SrZrO3
+ SrZrO3 +4.0000 H+ = + 1.0000 H2O + 1.0000 Sr++ + 1.0000 Zr(OH)2++
+ log_k -131.4664
+ -delta_H 706.983 kJ/mol # Calculated enthalpy of reaction SrZrO3
+# Enthalpy of formation: -629.677 kcal/mol
+ -analytic -5.8512e+001 -9.5738e-003 -3.5254e+004 1.9459e+001 -5.9865e+002
+# -Range: 0-200
+
+Starkeyite
+ MgSO4:4H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 4.0000 H2O
+ log_k -0.9999
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Starkeyite
+# Enthalpy of formation: 0 kcal/mol
+
+Stibnite
+ Sb2S3 +6.0000 H2O = + 2.0000 Sb(OH)3 + 3.0000 H+ + 3.0000 HS-
+ log_k -53.1100
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Stibnite
+# Enthalpy of formation: 0 kcal/mol
+ -analytic 2.5223e+001 -5.9186e-002 -2.0860e+004 3.6892e+000 -3.2551e+002
+# -Range: 0-300
+
+Stilbite
+ Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O +8.7200 H+ = + 0.0060 K+ + 0.1360 Na+ + 1.0190 Ca++ + 2.1800 Al+++ + 6.8200 SiO2 + 11.6900 H2O
+ log_k 1.0545
+ -delta_H -83.0019 kJ/mol # Calculated enthalpy of reaction Stilbite
+# Enthalpy of formation: -11005.7 kJ/mol
+ -analytic -2.4483e+001 3.0987e-002 2.8013e+004 -1.5802e+001 -3.4491e+006
+# -Range: 0-300
+
+Stilleite
+ ZnSe = + 1.0000 Se-- + 1.0000 Zn++
+ log_k -23.9693
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Stilleite
+# Enthalpy of formation: -37.97 kcal/mol
+ -analytic -6.1948e+001 -1.7004e-002 -2.4498e+003 2.0712e+001 -3.8209e+001
+# -Range: 0-300
+
+Strengite
+ FePO4:2H2O +1.0000 H+ = + 1.0000 Fe+++ + 1.0000 HPO4-- + 2.0000 H2O
+ log_k -11.3429
+ -delta_H -37.107 kJ/mol # Calculated enthalpy of reaction Strengite
+# Enthalpy of formation: -1876.23 kJ/mol
+ -analytic -2.7752e+002 -9.4014e-002 7.6862e+003 1.0846e+002 1.2002e+002
+# -Range: 0-300
+
+Strontianite
+ SrCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Sr++
+ log_k -0.3137
+ -delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite
+# Enthalpy of formation: -294.6 kcal/mol
+ -analytic -1.3577e+002 -4.4884e-002 3.5729e+003 5.5296e+001 5.5791e+001
+# -Range: 0-300
+
+Sylvite
+ KCl = + 1.0000 Cl- + 1.0000 K+
+ log_k 0.8459
+ -delta_H 17.4347 kJ/mol # Calculated enthalpy of reaction Sylvite
+# Enthalpy of formation: -104.37 kcal/mol
+ -analytic -8.1204e+001 -3.3074e-002 8.2819e+002 3.6014e+001 1.2947e+001
+# -Range: 0-300
+
+Syngenite
+ K2Ca(SO4)2:H2O = + 1.0000 Ca++ + 1.0000 H2O + 2.0000 K+ + 2.0000 SO4--
+ log_k -7.6001
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Syngenite
+# Enthalpy of formation: 0 kcal/mol
+
+Tachyhydrite
+ Mg2CaCl6:12H2O = + 1.0000 Ca++ + 2.0000 Mg++ + 6.0000 Cl- + 12.0000 H2O
+ log_k 17.1439
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tachyhydrite
+# Enthalpy of formation: 0 kcal/mol
+
+Talc
+ Mg3Si4O10(OH)2 +6.0000 H+ = + 3.0000 Mg++ + 4.0000 H2O + 4.0000 SiO2
+ log_k 21.1383
+ -delta_H -148.737 kJ/mol # Calculated enthalpy of reaction Talc
+# Enthalpy of formation: -1410.92 kcal/mol
+ -analytic 1.1164e+001 2.4724e-002 1.9810e+004 -1.7568e+001 -1.8241e+006
+# -Range: 0-300
+
+Tarapacaite
+ K2CrO4 = + 1.0000 CrO4-- + 2.0000 K+
+ log_k -0.4037
+ -delta_H 17.8238 kJ/mol # Calculated enthalpy of reaction Tarapacaite
+# Enthalpy of formation: -335.4 kcal/mol
+ -analytic 2.7953e+001 -1.0863e-002 -2.7589e+003 -6.4154e+000 -4.6859e+001
+# -Range: 0-200
+
+Tb
+ Tb +3.0000 H+ +0.7500 O2 = + 1.0000 Tb+++ + 1.5000 H2O
+ log_k 181.4170
+ -delta_H -1117.97 kJ/mol # Calculated enthalpy of reaction Tb
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -5.2354e+001 -2.6920e-002 5.8391e+004 1.8555e+001 9.1115e+002
+# -Range: 0-300
+
+Tb(OH)3
+ Tb(OH)3 +3.0000 H+ = + 1.0000 Tb+++ + 3.0000 H2O
+ log_k 15.6852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3
+# Enthalpy of formation: 0 kcal/mol
+
+Tb(OH)3(am)
+ Tb(OH)3 +3.0000 H+ = + 1.0000 Tb+++ + 3.0000 H2O
+ log_k 18.7852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3(am)
+# Enthalpy of formation: 0 kcal/mol
+
+Tb2(CO3)3
+ Tb2(CO3)3 +3.0000 H+ = + 2.0000 Tb+++ + 3.0000 HCO3-
+ log_k -3.2136
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2(CO3)3
+# Enthalpy of formation: 0 kcal/mol
+
+Tb2O3
+ Tb2O3 +6.0000 H+ = + 2.0000 Tb+++ + 3.0000 H2O
+ log_k 47.1000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2O3
+# Enthalpy of formation: 0 kcal/mol
+
+TbF3:.5H2O
+ TbF3:.5H2O = + 0.5000 H2O + 1.0000 Tb+++ + 3.0000 F-
+ log_k -16.7000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TbF3:.5H2O
+# Enthalpy of formation: 0 kcal/mol
+
+TbPO4:10H2O
+ TbPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Tb+++ + 10.0000 H2O
+ log_k -11.9782
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4:10H2O
+# Enthalpy of formation: 0 kcal/mol
+
+Tc
+ Tc +1.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 TcO4-
+ log_k 93.5811
+ -delta_H -552.116 kJ/mol # Calculated enthalpy of reaction Tc
+# Enthalpy of formation: 0 kJ/mol
+ -analytic 2.2670e+001 -1.2050e-002 3.0174e+004 -8.4053e+000 -5.2577e+005
+# -Range: 0-300
+
+Tc(OH)2
+ Tc(OH)2 +3.0000 H+ +0.2500 O2 = + 1.0000 Tc+++ + 2.5000 H2O
+ log_k 5.2714
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)2
+# Enthalpy of formation: 0 kcal/mol
+
+Tc(OH)3
+ Tc(OH)3 +3.0000 H+ = + 1.0000 Tc+++ + 3.0000 H2O
+ log_k -9.2425
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)3
+# Enthalpy of formation: 0 kcal/mol
+
+Tc2O7
+ Tc2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 TcO4-
+ log_k 13.1077
+ -delta_H -26.5357 kJ/mol # Calculated enthalpy of reaction Tc2O7
+# Enthalpy of formation: -1120.16 kJ/mol
+ -analytic 8.7535e+001 1.5366e-002 -1.1919e+003 -3.0317e+001 -2.0271e+001
+# -Range: 0-200
+
+Tc2S7
+ Tc2S7 +8.0000 H2O = + 2.0000 TcO4- + 7.0000 HS- + 9.0000 H+
+ log_k -230.2410
+ -delta_H 1356.41 kJ/mol # Calculated enthalpy of reaction Tc2S7
+# Enthalpy of formation: -615 kJ/mol
+ -analytic 2.4560e+002 -4.3355e-002 -8.4192e+004 -7.2967e+001 -1.4298e+003
+# -Range: 0-200
+
+Tc3O4
+ Tc3O4 +9.0000 H+ +0.2500 O2 = + 3.0000 Tc+++ + 4.5000 H2O
+ log_k -19.2271
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tc3O4
+# Enthalpy of formation: 0 kcal/mol
+
+Tc4O7
+ Tc4O7 +10.0000 H+ = + 2.0000 Tc+++ + 2.0000 TcO++ + 5.0000 H2O
+ log_k -26.0149
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tc4O7
+# Enthalpy of formation: 0 kcal/mol
+
+TcO2:2H2O(am)
+ TcO2:2H2O +2.0000 H+ = + 1.0000 TcO++ + 3.0000 H2O
+ log_k -4.2319
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TcO2:2H2O(am)
+# Enthalpy of formation: 0 kcal/mol
+
+TcO3
+ TcO3 +1.0000 H2O = + 1.0000 TcO4-- + 2.0000 H+
+ log_k -23.1483
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TcO3
+# Enthalpy of formation: -540 kJ/mol
+
+TcOH
+ TcOH +3.0000 H+ +0.5000 O2 = + 1.0000 Tc+++ + 2.0000 H2O
+ log_k 24.9009
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TcOH
+# Enthalpy of formation: 0 kcal/mol
+
+TcS2
+ TcS2 +1.0000 H2O = + 1.0000 TcO++ + 2.0000 HS-
+ log_k -65.9742
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TcS2
+# Enthalpy of formation: -224 kJ/mol
+
+TcS3
+ TcS3 +4.0000 H2O = + 1.0000 TcO4-- + 3.0000 HS- + 5.0000 H+
+ log_k -119.5008
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TcS3
+# Enthalpy of formation: -276 kJ/mol
+
+Tenorite
+ CuO +2.0000 H+ = + 1.0000 Cu++ + 1.0000 H2O
+ log_k 7.6560
+ -delta_H -64.5047 kJ/mol # Calculated enthalpy of reaction Tenorite
+# Enthalpy of formation: -37.2 kcal/mol
+ -analytic -8.9899e+001 -1.8886e-002 6.0346e+003 3.3517e+001 9.4191e+001
+# -Range: 0-300
+
+Tephroite
+ Mn2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Mn++
+ log_k 23.0781
+ -delta_H -160.1 kJ/mol # Calculated enthalpy of reaction Tephroite
+# Enthalpy of formation: -1730.47 kJ/mol
+ -analytic -3.2440e+001 -1.1023e-002 8.8910e+003 1.1691e+001 1.3875e+002
+# -Range: 0-300
+
+Th
+ Th +4.0000 H+ +1.0000 O2 = + 1.0000 Th++++ + 2.0000 H2O
+ log_k 209.6028
+ -delta_H -1328.56 kJ/mol # Calculated enthalpy of reaction Th
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -2.8256e+001 -1.1963e-002 6.8870e+004 4.2068e+000 1.0747e+003
+# -Range: 0-300
+
+Th(NO3)4:5H2O
+ Th(NO3)4:5H2O = + 1.0000 Th++++ + 4.0000 NO3- + 5.0000 H2O
+ log_k 1.7789
+ -delta_H -18.1066 kJ/mol # Calculated enthalpy of reaction Th(NO3)4:5H2O
+# Enthalpy of formation: -3007.35 kJ/mol
+ -analytic -1.2480e+002 -2.0405e-002 5.1601e+003 4.6613e+001 8.7669e+001
+# -Range: 0-200
+
+Th(OH)4
+ Th(OH)4 +4.0000 H+ = + 1.0000 Th++++ + 4.0000 H2O
+ log_k 9.6543
+ -delta_H -140.336 kJ/mol # Calculated enthalpy of reaction Th(OH)4
+# Enthalpy of formation: -423.527 kcal/mol
+ -analytic -1.4031e+002 -9.2493e-003 1.2345e+004 4.4990e+001 2.0968e+002
+# -Range: 0-200
+
+Th(SO4)2
+ Th(SO4)2 = + 1.0000 Th++++ + 2.0000 SO4--
+ log_k -20.3006
+ -delta_H -46.1064 kJ/mol # Calculated enthalpy of reaction Th(SO4)2
+# Enthalpy of formation: -2542.12 kJ/mol
+ -analytic -8.4525e+000 -3.5442e-002 0.0000e+000 0.0000e+000 -1.1540e+005
+# -Range: 0-200
+
+Th2S3
+ Th2S3 +5.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 Th++++ + 3.0000 HS-
+ log_k 95.2290
+ -delta_H -783.243 kJ/mol # Calculated enthalpy of reaction Th2S3
+# Enthalpy of formation: -1082.89 kJ/mol
+ -analytic -3.2969e+002 -1.1090e-001 4.6877e+004 1.2152e+002 7.3157e+002
+# -Range: 0-300
+
+Th2Se3
+ Th2Se3 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 Th++++ + 3.0000 Se--
+ log_k 59.1655
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Th2Se3
+# Enthalpy of formation: -224 kcal/mol
+ -analytic -1.0083e+001 6.0240e-003 3.4039e+004 -1.8884e+001 5.7804e+002
+# -Range: 0-200
+
+Th7S12
+ Th7S12 +16.0000 H+ +1.0000 O2 = + 2.0000 H2O + 7.0000 Th++++ + 12.0000 HS-
+ log_k 204.0740
+ -delta_H -1999.4 kJ/mol # Calculated enthalpy of reaction Th7S12
+# Enthalpy of formation: -4136.58 kJ/mol
+ -analytic -2.1309e+002 -1.4149e-001 9.8550e+004 5.2042e+001 1.6736e+003
+# -Range: 0-200
+
+ThBr4
+ ThBr4 = + 1.0000 Th++++ + 4.0000 Br-
+ log_k 34.0803
+ -delta_H -290.23 kJ/mol # Calculated enthalpy of reaction ThBr4
+# Enthalpy of formation: -964.803 kJ/mol
+ -analytic 2.9902e+001 -3.3109e-002 1.0988e+004 -9.2209e+000 1.8657e+002
+# -Range: 0-200
+
+ThCl4
+ ThCl4 = + 1.0000 Th++++ + 4.0000 Cl-
+ log_k 23.8491
+ -delta_H -251.094 kJ/mol # Calculated enthalpy of reaction ThCl4
+# Enthalpy of formation: -283.519 kcal/mol
+ -analytic -5.9340e+000 -4.1640e-002 9.8623e+003 3.6804e+000 1.6748e+002
+# -Range: 0-200
+
+ThF4
+ ThF4 = + 1.0000 Th++++ + 4.0000 F-
+ log_k -29.9946
+ -delta_H -12.6733 kJ/mol # Calculated enthalpy of reaction ThF4
+# Enthalpy of formation: -501.371 kcal/mol
+ -analytic -4.2622e+002 -1.4222e-001 9.4201e+003 1.6446e+002 1.4712e+002
+# -Range: 0-300
+
+ThF4:2.5H2O
+ ThF4:2.5H2O = + 1.0000 Th++++ + 2.5000 H2O + 4.0000 F-
+ log_k -31.8568
+ -delta_H 22.6696 kJ/mol # Calculated enthalpy of reaction ThF4:2.5H2O
+# Enthalpy of formation: -2847.68 kJ/mol
+ -analytic -1.1284e+002 -4.5422e-002 -2.5781e+002 3.8547e+001 -4.3396e+000
+# -Range: 0-200
+
+ThI4
+ ThI4 = + 1.0000 Th++++ + 4.0000 I-
+ log_k 45.1997
+ -delta_H -332.818 kJ/mol # Calculated enthalpy of reaction ThI4
+# Enthalpy of formation: -663.811 kJ/mol
+ -analytic 1.4224e+000 -4.0379e-002 1.4193e+004 3.3137e+000 2.4102e+002
+# -Range: 0-200
+
+ThS
+ ThS +3.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 HS- + 1.0000 Th++++
+ log_k 96.0395
+ -delta_H -669.906 kJ/mol # Calculated enthalpy of reaction ThS
+# Enthalpy of formation: -394.993 kJ/mol
+ -analytic -1.3919e+001 -1.2372e-002 3.3883e+004 0.0000e+000 0.0000e+000
+# -Range: 0-200
+
+ThS2
+ ThS2 +2.0000 H+ = + 1.0000 Th++++ + 2.0000 HS-
+ log_k 10.7872
+ -delta_H -175.369 kJ/mol # Calculated enthalpy of reaction ThS2
+# Enthalpy of formation: -625.867 kJ/mol
+ -analytic -3.7691e+001 -2.3714e-002 8.4673e+003 1.0970e+001 1.4380e+002
+# -Range: 0-200
+
+Thenardite
+ Na2SO4 = + 1.0000 SO4-- + 2.0000 Na+
+ log_k -0.3091
+ -delta_H -2.33394 kJ/mol # Calculated enthalpy of reaction Thenardite
+# Enthalpy of formation: -1387.87 kJ/mol
+ -analytic -2.1202e+002 -7.1613e-002 5.1083e+003 8.7244e+001 7.9773e+001
+# -Range: 0-300
+
+Thermonatrite
+ Na2CO3:H2O +1.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 2.0000 Na+
+ log_k 10.9623
+ -delta_H -27.5869 kJ/mol # Calculated enthalpy of reaction Thermonatrite
+# Enthalpy of formation: -1428.78 kJ/mol
+ -analytic -1.4030e+002 -3.5263e-002 5.7840e+003 5.7528e+001 9.0295e+001
+# -Range: 0-300
+
+Thorianite
+ ThO2 +4.0000 H+ = + 1.0000 Th++++ + 2.0000 H2O
+ log_k 1.8624
+ -delta_H -114.296 kJ/mol # Calculated enthalpy of reaction Thorianite
+# Enthalpy of formation: -1226.4 kJ/mol
+ -analytic -1.4249e+001 -2.4645e-003 4.3110e+003 -1.6605e-002 2.1598e+005
+# -Range: 0-300
+
+Ti
+ Ti +2.0000 H2O +1.0000 O2 = + 1.0000 Ti(OH)4
+ log_k 149.2978
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ti
+# Enthalpy of formation: 0 kJ/mol
+
+Ti2O3
+ Ti2O3 +4.0000 H2O +0.5000 O2 = + 2.0000 Ti(OH)4
+ log_k 42.9866
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ti2O3
+# Enthalpy of formation: -1520.78 kJ/mol
+
+Ti3O5
+ Ti3O5 +6.0000 H2O +0.5000 O2 = + 3.0000 Ti(OH)4
+ log_k 34.6557
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ti3O5
+# Enthalpy of formation: -2459.24 kJ/mol
+
+TiB2
+ TiB2 +5.0000 H2O +2.5000 O2 = + 1.0000 Ti(OH)4 + 2.0000 B(OH)3
+ log_k 312.4194
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TiB2
+# Enthalpy of formation: -323.883 kJ/mol
+
+TiBr3
+ TiBr3 +3.5000 H2O +0.2500 O2 = + 1.0000 Ti(OH)4 + 3.0000 Br- + 3.0000 H+
+ log_k 47.7190
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr3
+# Enthalpy of formation: -548.378 kJ/mol
+
+TiBr4
+ TiBr4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Br- + 4.0000 H+
+ log_k 32.9379
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4
+# Enthalpy of formation: -616.822 kJ/mol
+
+TiC
+ TiC +3.0000 H2O +2.0000 O2 = + 1.0000 H+ + 1.0000 HCO3- + 1.0000 Ti(OH)4
+ log_k 181.8139
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TiC
+# Enthalpy of formation: -184.346 kJ/mol
+
+TiCl2
+ TiCl2 +3.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4 + 2.0000 Cl- + 2.0000 H+
+ log_k 70.9386
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl2
+# Enthalpy of formation: -514.012 kJ/mol
+
+TiCl3
+ TiCl3 +3.5000 H2O +0.2500 O2 = + 1.0000 Ti(OH)4 + 3.0000 Cl- + 3.0000 H+
+ log_k 39.3099
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl3
+# Enthalpy of formation: -720.775 kJ/mol
+
+TiF4(am)
+ TiF4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 F- + 4.0000 H+
+ log_k -12.4409
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TiF4(am)
+# Enthalpy of formation: -1649.44 kJ/mol
+
+TiI4
+ TiI4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 H+ + 4.0000 I-
+ log_k 34.5968
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TiI4
+# Enthalpy of formation: -375.555 kJ/mol
+
+TiN
+ TiN +3.5000 H2O +0.2500 O2 = + 1.0000 NH3 + 1.0000 Ti(OH)4
+ log_k 35.2344
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TiN
+# Enthalpy of formation: -338.304 kJ/mol
+
+TiO(alpha)
+ TiO +2.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4
+ log_k 61.1282
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(alpha)
+# Enthalpy of formation: -519.835 kJ/mol
+
+Tiemannite
+ HgSe = + 1.0000 Hg++ + 1.0000 Se--
+ log_k -58.2188
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tiemannite
+# Enthalpy of formation: -10.4 kcal/mol
+ -analytic -5.7618e+001 -1.3891e-002 -1.3223e+004 1.9351e+001 -2.0632e+002
+# -Range: 0-300
+
+Titanite
+ CaTiSiO5 +2.0000 H+ +1.0000 H2O = + 1.0000 Ca++ + 1.0000 SiO2 + 1.0000 Ti(OH)4
+ log_k 719.5839
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Titanite
+# Enthalpy of formation: 0 kcal/mol
+
+Tl
+ Tl +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Tl+
+ log_k 27.1743
+ -delta_H -134.53 kJ/mol # Calculated enthalpy of reaction Tl
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -3.7066e+001 -7.8341e-003 9.4594e+003 1.4896e+001 -1.7904e+005
+# -Range: 0-300
+
+Tm
+ Tm +3.0000 H+ +0.7500 O2 = + 1.0000 Tm+++ + 1.5000 H2O
+ log_k 181.7102
+ -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Tm
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -6.7440e+001 -2.8476e-002 5.9332e+004 2.3715e+001 -5.9611e+003
+# -Range: 0-300
+
+Tm(OH)3
+ Tm(OH)3 +3.0000 H+ = + 1.0000 Tm+++ + 3.0000 H2O
+ log_k 14.9852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3
+# Enthalpy of formation: 0 kcal/mol
+
+Tm(OH)3(am)
+ Tm(OH)3 +3.0000 H+ = + 1.0000 Tm+++ + 3.0000 H2O
+ log_k 17.2852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3(am)
+# Enthalpy of formation: 0 kcal/mol
+
+Tm2(CO3)3
+ Tm2(CO3)3 +3.0000 H+ = + 2.0000 Tm+++ + 3.0000 HCO3-
+ log_k -2.4136
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2(CO3)3
+# Enthalpy of formation: 0 kcal/mol
+
+Tm2O3
+ Tm2O3 +6.0000 H+ = + 2.0000 Tm+++ + 3.0000 H2O
+ log_k 44.7000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2O3
+# Enthalpy of formation: 0 kcal/mol
+
+TmF3:.5H2O
+ TmF3:.5H2O = + 0.5000 H2O + 1.0000 Tm+++ + 3.0000 F-
+ log_k -16.2000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TmF3:.5H2O
+# Enthalpy of formation: 0 kcal/mol
+
+TmPO4:10H2O
+ TmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Tm+++ + 10.0000 H2O
+ log_k -11.8782
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4:10H2O
+# Enthalpy of formation: 0 kcal/mol
+
+Tobermorite-11A
+ Ca5Si6H11O22.5 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 10.5000 H2O
+ log_k 65.6121
+ -delta_H -286.861 kJ/mol # Calculated enthalpy of reaction Tobermorite-11A
+# Enthalpy of formation: -2556.42 kcal/mol
+ -analytic 7.9123e+001 3.9150e-002 2.9429e+004 -3.9191e+001 -2.4122e+006
+# -Range: 0-300
+
+Tobermorite-14A
+ Ca5Si6H21O27.5 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 15.5000 H2O
+ log_k 63.8445
+ -delta_H -230.959 kJ/mol # Calculated enthalpy of reaction Tobermorite-14A
+# Enthalpy of formation: -2911.36 kcal/mol
+ -analytic -2.0789e+002 5.2472e-003 3.9698e+004 6.7797e+001 -2.7532e+006
+# -Range: 0-300
+
+Tobermorite-9A
+ Ca5Si6H6O20 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 8.0000 H2O
+ log_k 69.0798
+ -delta_H -329.557 kJ/mol # Calculated enthalpy of reaction Tobermorite-9A
+# Enthalpy of formation: -2375.42 kcal/mol
+ -analytic -6.3384e+001 1.1722e-002 3.8954e+004 1.2268e+001 -2.8681e+006
+# -Range: 0-300
+
+Todorokite
+ Mn7O12:3H2O +16.0000 H+ = + 1.0000 MnO4-- + 6.0000 Mn+++ + 11.0000 H2O
+ log_k -45.8241
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Todorokite
+# Enthalpy of formation: 0 kcal/mol
+
+Torbernite
+ Cu(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Cu++ + 2.0000 HPO4-- + 2.0000 UO2++
+ log_k -20.3225
+ -delta_H -97.4022 kJ/mol # Calculated enthalpy of reaction Torbernite
+# Enthalpy of formation: -1065.74 kcal/mol
+ -analytic -6.7128e+001 -4.5878e-002 3.5071e+003 1.9682e+001 5.9579e+001
+# -Range: 0-200
+
+Tremolite
+ Ca2Mg5Si8O22(OH)2 +14.0000 H+ = + 2.0000 Ca++ + 5.0000 Mg++ + 8.0000 H2O + 8.0000 SiO2
+ log_k 61.2367
+ -delta_H -406.404 kJ/mol # Calculated enthalpy of reaction Tremolite
+# Enthalpy of formation: -2944.04 kcal/mol
+ -analytic 8.5291e+001 4.6337e-002 3.9465e+004 -5.4414e+001 -3.1913e+006
+# -Range: 0-300
+
+Trevorite
+ NiFe2O4 +8.0000 H+ = + 1.0000 Ni++ + 2.0000 Fe+++ + 4.0000 H2O
+ log_k 9.7876
+ -delta_H -215.338 kJ/mol # Calculated enthalpy of reaction Trevorite
+# Enthalpy of formation: -1081.15 kJ/mol
+ -analytic -1.4322e+002 -2.9429e-002 1.4518e+004 4.5698e+001 2.4658e+002
+# -Range: 0-200
+
+Tridymite
+ SiO2 = + 1.0000 SiO2
+ log_k -3.8278
+ -delta_H 31.3664 kJ/mol # Calculated enthalpy of reaction Tridymite
+# Enthalpy of formation: -909.065 kJ/mol
+ -analytic 3.1594e+002 6.9315e-002 -1.1358e+004 -1.2219e+002 -1.9299e+002
+# -Range: 0-200
+
+Troilite
+ FeS +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HS-
+ log_k -3.8184
+ -delta_H -7.3296 kJ/mol # Calculated enthalpy of reaction Troilite
+# Enthalpy of formation: -101.036 kJ/mol
+ -analytic -1.6146e+002 -5.3170e-002 4.0461e+003 6.4620e+001 6.3183e+001
+# -Range: 0-300
+
+Trona-K
+ K2NaH(CO3)2:2H2O +1.0000 H+ = + 1.0000 Na+ + 2.0000 H2O + 2.0000 HCO3- + 2.0000 K+
+ log_k 11.5891
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Trona-K
+# Enthalpy of formation: 0 kcal/mol
+
+Tsumebite
+ Pb2Cu(PO4)(OH)3:3H2O +4.0000 H+ = + 1.0000 Cu++ + 1.0000 HPO4-- + 2.0000 Pb++ + 6.0000 H2O
+ log_k 2.5318
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tsumebite
+# Enthalpy of formation: 0 kcal/mol
+
+Tyuyamunite
+ Ca(UO2)2(VO4)2 = + 1.0000 Ca++ + 2.0000 UO2++ + 2.0000 VO4---
+ log_k -53.3757
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Tyuyamunite
+# Enthalpy of formation: -1164.52 kcal/mol
+
+U
+ U +2.0000 H+ +1.5000 O2 = + 1.0000 H2O + 1.0000 UO2++
+ log_k 212.7800
+ -delta_H -1286.64 kJ/mol # Calculated enthalpy of reaction U
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -2.4912e+002 -4.7104e-002 8.1115e+004 8.7008e+001 -1.0158e+006
+# -Range: 0-300
+
+U(CO3)2
+ U(CO3)2 +2.0000 H+ = + 1.0000 U++++ + 2.0000 HCO3-
+ log_k 7.5227
+ -delta_H -170.691 kJ/mol # Calculated enthalpy of reaction U(CO3)2
+# Enthalpy of formation: -1800.38 kJ/mol
+ -analytic -8.5952e+001 -2.5086e-002 1.0177e+004 2.7002e+001 1.7285e+002
+# -Range: 0-200
+
+U(HPO4)2:4H2O
+ U(HPO4)2:4H2O = + 1.0000 U++++ + 2.0000 HPO4-- + 4.0000 H2O
+ log_k -32.8650
+ -delta_H 16.1008 kJ/mol # Calculated enthalpy of reaction U(HPO4)2:4H2O
+# Enthalpy of formation: -4334.82 kJ/mol
+ -analytic -3.8694e+002 -1.3874e-001 6.4882e+003 1.5099e+002 1.0136e+002
+# -Range: 0-300
+
+U(OH)2SO4
+ U(OH)2SO4 +2.0000 H+ = + 1.0000 SO4-- + 1.0000 U++++ + 2.0000 H2O
+ log_k -3.0731
+ -delta_H 0 # Not possible to calculate enthalpy of reaction U(OH)2SO4
+# Enthalpy of formation: 0 kcal/mol
+
+U(SO3)2
+ U(SO3)2 = + 1.0000 U++++ + 2.0000 SO3--
+ log_k -36.7499
+ -delta_H 20.7008 kJ/mol # Calculated enthalpy of reaction U(SO3)2
+# Enthalpy of formation: -1883 kJ/mol
+ -analytic 5.8113e+001 -2.9981e-002 -7.0503e+003 -2.5175e+001 -1.1974e+002
+# -Range: 0-200
+
+U(SO4)2
+ U(SO4)2 = + 1.0000 U++++ + 2.0000 SO4--
+ log_k -11.5178
+ -delta_H -100.803 kJ/mol # Calculated enthalpy of reaction U(SO4)2
+# Enthalpy of formation: -2309.6 kJ/mol
+ -analytic 3.2215e+001 -2.8662e-002 7.1066e+002 -1.5190e+001 1.2057e+001
+# -Range: 0-200
+
+U(SO4)2:4H2O
+ U(SO4)2:4H2O = + 1.0000 U++++ + 2.0000 SO4-- + 4.0000 H2O
+ log_k -11.5287
+ -delta_H -70.5565 kJ/mol # Calculated enthalpy of reaction U(SO4)2:4H2O
+# Enthalpy of formation: -3483.2 kJ/mol
+ -analytic -6.9548e+001 -2.9094e-002 3.8763e+003 2.1692e+001 6.5849e+001
+# -Range: 0-200
+
+U(SO4)2:8H2O
+ U(SO4)2:8H2O = + 1.0000 U++++ + 2.0000 SO4-- + 8.0000 H2O
+ log_k -12.5558
+ -delta_H -34.5098 kJ/mol # Calculated enthalpy of reaction U(SO4)2:8H2O
+# Enthalpy of formation: -4662.6 kJ/mol
+ -analytic -1.7141e+002 -2.9548e-002 6.7423e+003 5.8614e+001 1.1455e+002
+# -Range: 0-200
+
+U2C3
+ U2C3 +4.5000 O2 +3.0000 H+ = + 2.0000 U+++ + 3.0000 HCO3-
+ log_k 455.3078
+ -delta_H -2810.1 kJ/mol # Calculated enthalpy of reaction U2C3
+# Enthalpy of formation: -183.3 kJ/mol
+ -analytic -3.8340e+002 -1.5374e-001 1.5922e+005 1.4643e+002 -1.0584e+006
+# -Range: 0-300
+
+U2F9
+ U2F9 +2.0000 H2O = + 1.0000 U++++ + 1.0000 UO2+ + 4.0000 H+ + 9.0000 F-
+ log_k -45.5022
+ -delta_H -46.8557 kJ/mol # Calculated enthalpy of reaction U2F9
+# Enthalpy of formation: -4015.92 kJ/mol
+ -analytic -8.8191e+002 -3.0477e-001 2.0493e+004 3.4690e+002 3.2003e+002
+# -Range: 0-300
+
+U2O2Cl5
+ U2O2Cl5 = + 1.0000 U++++ + 1.0000 UO2+ + 5.0000 Cl-
+ log_k 19.2752
+ -delta_H -254.325 kJ/mol # Calculated enthalpy of reaction U2O2Cl5
+# Enthalpy of formation: -2197.4 kJ/mol
+ -analytic -4.3945e+002 -1.6239e-001 2.1694e+004 1.7551e+002 3.3865e+002
+# -Range: 0-300
+
+U2O3F6
+ U2O3F6 +1.0000 H2O = + 2.0000 H+ + 2.0000 UO2++ + 6.0000 F-
+ log_k -2.5066
+ -delta_H -185.047 kJ/mol # Calculated enthalpy of reaction U2O3F6
+# Enthalpy of formation: -3579.2 kJ/mol
+ -analytic -3.2332e+001 -5.9519e-002 5.7857e+003 1.1372e+001 9.8260e+001
+# -Range: 0-200
+
+U2S3
+ U2S3 +3.0000 H+ = + 2.0000 U+++ + 3.0000 HS-
+ log_k 6.5279
+ -delta_H -147.525 kJ/mol # Calculated enthalpy of reaction U2S3
+# Enthalpy of formation: -879 kJ/mol
+ -analytic -3.0494e+002 -1.0983e-001 1.3647e+004 1.2059e+002 2.1304e+002
+# -Range: 0-300
+
+U2Se3
+ U2Se3 +4.5000 O2 = + 2.0000 U+++ + 3.0000 SeO3--
+ log_k 248.0372
+ -delta_H -1740.18 kJ/mol # Calculated enthalpy of reaction U2Se3
+# Enthalpy of formation: -711 kJ/mol
+ -analytic 4.9999e+002 -1.6488e-002 6.4991e+004 -1.8795e+002 1.1035e+003
+# -Range: 0-200
+
+U3As4
+ U3As4 +5.2500 O2 +5.0000 H+ +1.5000 H2O = + 3.0000 U+++ + 4.0000 H2AsO3-
+ log_k 487.6802
+ -delta_H -3114.02 kJ/mol # Calculated enthalpy of reaction U3As4
+# Enthalpy of formation: -720 kJ/mol
+ -analytic -9.0215e+002 -2.5804e-001 1.9974e+005 3.3331e+002 -2.4911e+006
+# -Range: 0-300
+
+U3O5F8
+ U3O5F8 +1.0000 H2O = + 2.0000 H+ + 3.0000 UO2++ + 8.0000 F-
+ log_k -2.7436
+ -delta_H -260.992 kJ/mol # Calculated enthalpy of reaction U3O5F8
+# Enthalpy of formation: -5192.95 kJ/mol
+ -analytic -7.7653e+002 -2.7294e-001 2.9180e+004 3.0599e+002 4.5556e+002
+# -Range: 0-300
+
+U3P4
+ U3P4 +7.2500 O2 +1.5000 H2O +1.0000 H+ = + 3.0000 U+++ + 4.0000 HPO4--
+ log_k 827.5586
+ -delta_H -5275.9 kJ/mol # Calculated enthalpy of reaction U3P4
+# Enthalpy of formation: -843 kJ/mol
+ -analytic -2.7243e+003 -6.2927e-001 4.0130e+005 1.0021e+003 -7.6720e+006
+# -Range: 0-300
+
+U3S5
+ U3S5 +5.0000 H+ = + 1.0000 U++++ + 2.0000 U+++ + 5.0000 HS-
+ log_k -0.3680
+ -delta_H -218.942 kJ/mol # Calculated enthalpy of reaction U3S5
+# Enthalpy of formation: -1431 kJ/mol
+ -analytic -1.1011e+002 -6.7959e-002 1.0369e+004 3.8481e+001 1.7611e+002
+# -Range: 0-200
+
+U3Sb4
+ U3Sb4 +9.0000 H+ +5.2500 O2 +1.5000 H2O = + 3.0000 U+++ + 4.0000 Sb(OH)3
+ log_k 575.0349
+ -delta_H -3618.1 kJ/mol # Calculated enthalpy of reaction U3Sb4
+# Enthalpy of formation: -451.9 kJ/mol
+
+U3Se4
+ U3Se4 +6.2500 O2 +1.0000 H+ = + 0.5000 H2O + 3.0000 U+++ + 4.0000 SeO3--
+ log_k 375.2823
+ -delta_H -2588.16 kJ/mol # Calculated enthalpy of reaction U3Se4
+# Enthalpy of formation: -983 kJ/mol
+ -analytic 6.7219e+002 -2.2708e-002 1.0025e+005 -2.5317e+002 1.7021e+003
+# -Range: 0-200
+
+U3Se5
+ U3Se5 +7.2500 O2 +0.5000 H2O = + 1.0000 H+ + 3.0000 U+++ + 5.0000 SeO3--
+ log_k 376.5747
+ -delta_H -2652.38 kJ/mol # Calculated enthalpy of reaction U3Se5
+# Enthalpy of formation: -1130 kJ/mol
+ -analytic 8.3306e+002 -2.6526e-002 9.5737e+004 -3.1109e+002 1.6255e+003
+# -Range: 0-200
+
+U4F17
+ U4F17 +2.0000 H2O = + 1.0000 UO2+ + 3.0000 U++++ + 4.0000 H+ + 17.0000 F-
+ log_k -104.7657
+ -delta_H -78.2955 kJ/mol # Calculated enthalpy of reaction U4F17
+# Enthalpy of formation: -7849.66 kJ/mol
+ -analytic -1.7466e+003 -5.9186e-001 4.0017e+004 6.8046e+002 6.2494e+002
+# -Range: 0-300
+
+U5O12Cl
+ U5O12Cl +4.0000 H+ = + 1.0000 Cl- + 2.0000 H2O + 5.0000 UO2+
+ log_k -18.7797
+ -delta_H -9.99133 kJ/mol # Calculated enthalpy of reaction U5O12Cl
+# Enthalpy of formation: -5854.4 kJ/mol
+ -analytic -7.3802e+001 2.9180e-002 4.6804e+003 1.2371e+001 7.9503e+001
+# -Range: 0-200
+
+UAs
+ UAs +2.0000 H+ +1.5000 O2 = + 1.0000 H2AsO3- + 1.0000 U+++
+ log_k 149.0053
+ -delta_H -951.394 kJ/mol # Calculated enthalpy of reaction UAs
+# Enthalpy of formation: -234.3 kJ/mol
+ -analytic -5.0217e+001 -4.2992e-002 4.8480e+004 1.9964e+001 7.5650e+002
+# -Range: 0-300
+
+UAs2
+ UAs2 +2.2500 O2 +1.5000 H2O +1.0000 H+ = + 1.0000 U+++ + 2.0000 H2AsO3-
+ log_k 189.1058
+ -delta_H -1210.63 kJ/mol # Calculated enthalpy of reaction UAs2
+# Enthalpy of formation: -252 kJ/mol
+ -analytic -8.7361e+001 -7.5252e-002 6.1445e+004 3.7485e+001 9.5881e+002
+# -Range: 0-300
+
+UBr2Cl
+ UBr2Cl = + 1.0000 Cl- + 1.0000 U+++ + 2.0000 Br-
+ log_k 17.7796
+ -delta_H -148.586 kJ/mol # Calculated enthalpy of reaction UBr2Cl
+# Enthalpy of formation: -750.6 kJ/mol
+ -analytic 3.0364e+000 -3.2187e-002 5.2314e+003 2.7418e+000 8.8836e+001
+# -Range: 0-200
+
+UBr2Cl2
+ UBr2Cl2 = + 1.0000 U++++ + 2.0000 Br- + 2.0000 Cl-
+ log_k 26.2185
+ -delta_H -260.466 kJ/mol # Calculated enthalpy of reaction UBr2Cl2
+# Enthalpy of formation: -907.9 kJ/mol
+ -analytic 3.8089e+000 -3.8781e-002 1.0125e+004 0.0000e+000 0.0000e+000
+# -Range: 0-200
+
+UBr3
+ UBr3 = + 1.0000 U+++ + 3.0000 Br-
+ log_k 20.2249
+ -delta_H -154.91 kJ/mol # Calculated enthalpy of reaction UBr3
+# Enthalpy of formation: -698.7 kJ/mol
+ -analytic -2.4366e+002 -9.8651e-002 1.2538e+004 1.0151e+002 1.9572e+002
+# -Range: 0-300
+
+UBr3Cl
+ UBr3Cl = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 Br-
+ log_k 29.1178
+ -delta_H -270.49 kJ/mol # Calculated enthalpy of reaction UBr3Cl
+# Enthalpy of formation: -852.3 kJ/mol
+ -analytic 1.1204e+001 -3.7109e-002 1.0473e+004 -2.4905e+000 1.7784e+002
+# -Range: 0-200
+
+UBr4
+ UBr4 = + 1.0000 U++++ + 4.0000 Br-
+ log_k 31.2904
+ -delta_H -275.113 kJ/mol # Calculated enthalpy of reaction UBr4
+# Enthalpy of formation: -802.1 kJ/mol
+ -analytic -3.3800e+002 -1.2940e-001 2.0674e+004 1.3678e+002 3.2270e+002
+# -Range: 0-300
+
+UBr5
+ UBr5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Br-
+ log_k 41.6312
+ -delta_H -250.567 kJ/mol # Calculated enthalpy of reaction UBr5
+# Enthalpy of formation: -810.4 kJ/mol
+ -analytic -3.2773e+002 -1.4356e-001 1.8709e+004 1.4117e+002 2.9204e+002
+# -Range: 0-300
+
+UBrCl2
+ UBrCl2 = + 1.0000 Br- + 1.0000 U+++ + 2.0000 Cl-
+ log_k 14.5048
+ -delta_H -132.663 kJ/mol # Calculated enthalpy of reaction UBrCl2
+# Enthalpy of formation: -812.1 kJ/mol
+ -analytic -5.3713e+000 -3.4256e-002 4.6251e+003 5.8875e+000 7.8542e+001
+# -Range: 0-200
+
+UBrCl3
+ UBrCl3 = + 1.0000 Br- + 1.0000 U++++ + 3.0000 Cl-
+ log_k 23.5258
+ -delta_H -246.642 kJ/mol # Calculated enthalpy of reaction UBrCl3
+# Enthalpy of formation: -967.3 kJ/mol
+ -analytic -5.6867e+000 -4.1166e-002 9.6664e+003 3.6579e+000 1.6415e+002
+# -Range: 0-200
+
+UC
+ UC +2.0000 H+ +1.7500 O2 = + 0.5000 H2O + 1.0000 HCO3- + 1.0000 U+++
+ log_k 194.8241
+ -delta_H -1202.82 kJ/mol # Calculated enthalpy of reaction UC
+# Enthalpy of formation: -97.9 kJ/mol
+ -analytic -4.6329e+001 -4.4600e-002 6.1417e+004 1.9566e+001 9.5836e+002
+# -Range: 0-300
+
+UC1.94(alpha)
+ UC1.94 +2.6900 O2 +1.0600 H+ +0.4400 H2O = + 1.0000 U+++ + 1.9400 HCO3-
+ log_k 257.1619
+ -delta_H -1583.84 kJ/mol # Calculated enthalpy of reaction UC1.94(alpha)
+# Enthalpy of formation: -85.324 kJ/mol
+ -analytic -5.8194e+002 -1.4610e-001 1.0917e+005 2.1638e+002 -1.6852e+006
+# -Range: 0-300
+
+UCl2F2
+ UCl2F2 = + 1.0000 U++++ + 2.0000 Cl- + 2.0000 F-
+ log_k -3.5085
+ -delta_H -130.055 kJ/mol # Calculated enthalpy of reaction UCl2F2
+# Enthalpy of formation: -1466 kJ/mol
+ -analytic -3.9662e+002 -1.3879e-001 1.4710e+004 1.5562e+002 2.2965e+002
+# -Range: 0-300
+
+UCl2I2
+ UCl2I2 = + 1.0000 U++++ + 2.0000 Cl- + 2.0000 I-
+ log_k 30.2962
+ -delta_H -270.364 kJ/mol # Calculated enthalpy of reaction UCl2I2
+# Enthalpy of formation: -768.8 kJ/mol
+ -analytic -1.2922e+001 -4.3178e-002 1.1219e+004 7.4562e+000 1.9052e+002
+# -Range: 0-200
+
+UCl3
+ UCl3 = + 1.0000 U+++ + 3.0000 Cl-
+ log_k 13.0062
+ -delta_H -126.639 kJ/mol # Calculated enthalpy of reaction UCl3
+# Enthalpy of formation: -863.7 kJ/mol
+ -analytic -2.6388e+002 -1.0241e-001 1.1629e+004 1.0846e+002 1.8155e+002
+# -Range: 0-300
+
+UCl3F
+ UCl3F = + 1.0000 F- + 1.0000 U++++ + 3.0000 Cl-
+ log_k 10.3200
+ -delta_H -184.787 kJ/mol # Calculated enthalpy of reaction UCl3F
+# Enthalpy of formation: -1243 kJ/mol
+ -analytic -3.7971e+002 -1.3681e-001 1.7127e+004 1.5086e+002 2.6736e+002
+# -Range: 0-300
+
+UCl3I
+ UCl3I = + 1.0000 I- + 1.0000 U++++ + 3.0000 Cl-
+ log_k 25.5388
+ -delta_H -251.041 kJ/mol # Calculated enthalpy of reaction UCl3I
+# Enthalpy of formation: -898.3 kJ/mol
+ -analytic -1.3362e+001 -4.3214e-002 1.0167e+004 7.1426e+000 1.7265e+002
+# -Range: 0-200
+
+UCl4
+ UCl4 = + 1.0000 U++++ + 4.0000 Cl-
+ log_k 21.9769
+ -delta_H -240.719 kJ/mol # Calculated enthalpy of reaction UCl4
+# Enthalpy of formation: -1018.8 kJ/mol
+ -analytic -3.6881e+002 -1.3618e-001 1.9685e+004 1.4763e+002 3.0727e+002
+# -Range: 0-300
+
+UCl5
+ UCl5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Cl-
+ log_k 37.3147
+ -delta_H -249.849 kJ/mol # Calculated enthalpy of reaction UCl5
+# Enthalpy of formation: -1039 kJ/mol
+ -analytic -3.6392e+002 -1.5133e-001 1.9617e+004 1.5376e+002 3.0622e+002
+# -Range: 0-300
+
+UCl6
+ UCl6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 Cl-
+ log_k 57.5888
+ -delta_H -383.301 kJ/mol # Calculated enthalpy of reaction UCl6
+# Enthalpy of formation: -1066.5 kJ/mol
+ -analytic -4.5589e+002 -1.9203e-001 2.8029e+004 1.9262e+002 4.3750e+002
+# -Range: 0-300
+
+UClF3
+ UClF3 = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 F-
+ log_k -17.5122
+ -delta_H -74.3225 kJ/mol # Calculated enthalpy of reaction UClF3
+# Enthalpy of formation: -1690 kJ/mol
+ -analytic -4.1346e+002 -1.4077e-001 1.2237e+004 1.6036e+002 1.9107e+002
+# -Range: 0-300
+
+UClI3
+ UClI3 = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 I-
+ log_k 35.2367
+ -delta_H -285.187 kJ/mol # Calculated enthalpy of reaction UClI3
+# Enthalpy of formation: -643.8 kJ/mol
+ -analytic -1.1799e+001 -4.3208e-002 1.2045e+004 7.8829e+000 2.0455e+002
+# -Range: 0-200
+
+UF3
+ UF3 = + 1.0000 U+++ + 3.0000 F-
+ log_k -19.4125
+ -delta_H 6.2572 kJ/mol # Calculated enthalpy of reaction UF3
+# Enthalpy of formation: -1501.4 kJ/mol
+ -analytic -3.1530e+002 -1.0945e-001 6.1335e+003 1.2443e+002 9.5799e+001
+# -Range: 0-300
+
+UF4
+ UF4 = + 1.0000 U++++ + 4.0000 F-
+ log_k -29.2004
+ -delta_H -18.3904 kJ/mol # Calculated enthalpy of reaction UF4
+# Enthalpy of formation: -1914.2 kJ/mol
+ -analytic -4.2411e+002 -1.4147e-001 9.6621e+003 1.6352e+002 1.5089e+002
+# -Range: 0-300
+
+UF4:2.5H2O
+ UF4:2.5H2O = + 1.0000 U++++ + 2.5000 H2O + 4.0000 F-
+ log_k -33.3685
+ -delta_H 24.2888 kJ/mol # Calculated enthalpy of reaction UF4:2.5H2O
+# Enthalpy of formation: -2671.47 kJ/mol
+ -analytic -4.4218e+002 -1.4305e-001 8.2922e+003 1.7118e+002 1.2952e+002
+# -Range: 0-300
+
+UF5(alpha)
+ UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F-
+ log_k -12.8376
+ -delta_H -54.8883 kJ/mol # Calculated enthalpy of reaction UF5(alpha)
+# Enthalpy of formation: -2075.3 kJ/mol
+ -analytic -4.5126e+002 -1.6121e-001 1.1997e+004 1.8030e+002 1.8733e+002
+# -Range: 0-300
+
+UF5(beta)
+ UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F-
+ log_k -13.1718
+ -delta_H -46.9883 kJ/mol # Calculated enthalpy of reaction UF5(beta)
+# Enthalpy of formation: -2083.2 kJ/mol
+ -analytic -4.5020e+002 -1.6121e-001 1.1584e+004 1.8030e+002 1.8089e+002
+# -Range: 0-300
+
+UF6
+ UF6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 F-
+ log_k 17.4292
+ -delta_H -261.709 kJ/mol # Calculated enthalpy of reaction UF6
+# Enthalpy of formation: -2197.7 kJ/mol
+ -analytic -5.8427e+002 -2.1223e-001 2.5296e+004 2.3440e+002 3.9489e+002
+# -Range: 0-300
+
+UH3(beta)
+ UH3 +3.0000 H+ +1.5000 O2 = + 1.0000 U+++ + 3.0000 H2O
+ log_k 199.7683
+ -delta_H -1201.43 kJ/mol # Calculated enthalpy of reaction UH3(beta)
+# Enthalpy of formation: -126.98 kJ/mol
+ -analytic 5.2870e+001 4.2151e-003 6.0167e+004 -2.2701e+001 1.0217e+003
+# -Range: 0-200
+
+UI3
+ UI3 = + 1.0000 U+++ + 3.0000 I-
+ log_k 29.0157
+ -delta_H -192.407 kJ/mol # Calculated enthalpy of reaction UI3
+# Enthalpy of formation: -467.4 kJ/mol
+ -analytic -2.4505e+002 -9.9867e-002 1.4579e+004 1.0301e+002 2.2757e+002
+# -Range: 0-300
+
+UI4
+ UI4 = + 1.0000 U++++ + 4.0000 I-
+ log_k 39.3102
+ -delta_H -300.01 kJ/mol # Calculated enthalpy of reaction UI4
+# Enthalpy of formation: -518.8 kJ/mol
+ -analytic -3.4618e+002 -1.3227e-001 2.2320e+004 1.4145e+002 3.4839e+002
+# -Range: 0-300
+
+UN
+ UN +3.0000 H+ = + 1.0000 NH3 + 1.0000 U+++
+ log_k 41.7130
+ -delta_H -280.437 kJ/mol # Calculated enthalpy of reaction UN
+# Enthalpy of formation: -290 kJ/mol
+ -analytic -1.6393e+002 -1.1679e-003 2.8845e+003 6.5637e+001 3.0122e+006
+# -Range: 0-300
+
+UN1.59(alpha)
+ UN1.59 +1.8850 H2O +1.0000 H+ +0.0575 O2 = + 1.0000 UO2+ + 1.5900 NH3
+ log_k 38.3930
+ -delta_H -235.75 kJ/mol # Calculated enthalpy of reaction UN1.59(alpha)
+# Enthalpy of formation: -379.2 kJ/mol
+ -analytic 1.8304e+001 1.1109e-002 1.2064e+004 -9.5741e+000 2.0485e+002
+# -Range: 0-200
+
+UN1.73(alpha)
+ UN1.73 +2.0950 H2O +1.0000 H+ = + 0.0475 O2 + 1.0000 UO2+ + 1.7300 NH3
+ log_k 27.2932
+ -delta_H -169.085 kJ/mol # Calculated enthalpy of reaction UN1.73(alpha)
+# Enthalpy of formation: -398.5 kJ/mol
+ -analytic 1.0012e+001 1.0398e-002 8.9348e+003 -6.3817e+000 1.5172e+002
+# -Range: 0-200
+
+UO2(AsO3)2
+ UO2(AsO3)2 +2.0000 H2O = + 1.0000 UO2++ + 2.0000 H2AsO4-
+ log_k 6.9377
+ -delta_H -109.843 kJ/mol # Calculated enthalpy of reaction UO2(AsO3)2
+# Enthalpy of formation: -2156.6 kJ/mol
+ -analytic -1.6050e+002 -6.6472e-002 8.2129e+003 6.4533e+001 1.2820e+002
+# -Range: 0-300
+
+UO2(IO3)2
+ UO2(IO3)2 = + 1.0000 UO2++ + 2.0000 IO3-
+ log_k -7.2871
+ -delta_H -0.3862 kJ/mol # Calculated enthalpy of reaction UO2(IO3)2
+# Enthalpy of formation: -1461.28 kJ/mol
+ -analytic -2.7047e+001 -1.4267e-002 -1.5055e+001 9.7226e+000 -2.4640e-001
+# -Range: 0-200
+
+UO2(NO3)2
+ UO2(NO3)2 = + 1.0000 UO2++ + 2.0000 NO3-
+ log_k 11.9598
+ -delta_H -81.6219 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2
+# Enthalpy of formation: -1351 kJ/mol
+ -analytic -1.2216e+001 -1.1261e-002 3.9895e+003 5.7166e+000 6.7751e+001
+# -Range: 0-200
+
+UO2(NO3)2:2H2O
+ UO2(NO3)2:2H2O = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 NO3-
+ log_k 4.9446
+ -delta_H -25.5995 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:2H2O
+# Enthalpy of formation: -1978.7 kJ/mol
+ -analytic -1.3989e+002 -5.2130e-002 4.3758e+003 5.8868e+001 6.8322e+001
+# -Range: 0-300
+
+UO2(NO3)2:3H2O
+ UO2(NO3)2:3H2O = + 1.0000 UO2++ + 2.0000 NO3- + 3.0000 H2O
+ log_k 3.7161
+ -delta_H -9.73686 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:3H2O
+# Enthalpy of formation: -2280.4 kJ/mol
+ -analytic -1.5037e+002 -5.2234e-002 4.0783e+003 6.3024e+001 6.3682e+001
+# -Range: 0-300
+
+UO2(NO3)2:6H2O
+ UO2(NO3)2:6H2O = + 1.0000 UO2++ + 2.0000 NO3- + 6.0000 H2O
+ log_k 2.3189
+ -delta_H 19.8482 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:6H2O
+# Enthalpy of formation: -3167.5 kJ/mol
+ -analytic -1.4019e+002 -4.3682e-002 2.7842e+003 5.9070e+001 4.3486e+001
+# -Range: 0-300
+
+UO2(NO3)2:H2O
+ UO2(NO3)2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 NO3-
+ log_k 8.5103
+ -delta_H -54.4602 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:H2O
+# Enthalpy of formation: -1664 kJ/mol
+ -analytic -3.7575e+001 -1.1342e-002 3.7548e+003 1.4899e+001 6.3776e+001
+# -Range: 0-200
+
+UO2(OH)2(beta)
+ UO2(OH)2 +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O
+ log_k 4.9457
+ -delta_H -56.8767 kJ/mol # Calculated enthalpy of reaction UO2(OH)2(beta)
+# Enthalpy of formation: -1533.8 kJ/mol
+ -analytic -1.7478e+001 -1.6806e-003 3.4226e+003 4.6260e+000 5.3412e+001
+# -Range: 0-300
+
+UO2(PO3)2
+ UO2(PO3)2 +2.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 2.0000 HPO4--
+ log_k -16.2805
+ -delta_H -58.4873 kJ/mol # Calculated enthalpy of reaction UO2(PO3)2
+# Enthalpy of formation: -2973 kJ/mol
+ -analytic -3.2995e+002 -1.3747e-001 8.0652e+003 1.3237e+002 1.2595e+002
+# -Range: 0-300
+
+UO2(am)
+ UO2 +4.0000 H+ = + 1.0000 U++++ + 2.0000 H2O
+ log_k 0.1091
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(am)
+# Enthalpy of formation: 0 kcal/mol
+
+UO2.25
+ UO2.25 +2.5000 H+ = + 0.5000 U++++ + 0.5000 UO2+ + 1.2500 H2O
+ log_k -4.8193
+ -delta_H -37.1614 kJ/mol # Calculated enthalpy of reaction UO2.25
+# Enthalpy of formation: -1128.3 kJ/mol
+ -analytic -1.9073e+002 -4.1793e-002 7.3391e+003 7.0213e+001 1.1457e+002
+# -Range: 0-300
+
+UO2.25(beta)
+ UO2.25 +2.5000 H+ = + 0.5000 U++++ + 0.5000 UO2+ + 1.2500 H2O
+ log_k -4.7593
+ -delta_H -38.0614 kJ/mol # Calculated enthalpy of reaction UO2.25(beta)
+# Enthalpy of formation: -1127.4 kJ/mol
+ -analytic -3.6654e+001 -2.4013e-003 2.9632e+003 9.1625e+000 4.6249e+001
+# -Range: 0-300
+
+UO2.3333(beta)
+# UO2.3333 +8.0000 H+ = + 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O
+ (UO2.3333)2 + 8.0000 H+ = 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O
+ log_k -27.7177
+ -delta_H -1187.8 kJ/mol # Calculated enthalpy of reaction UO2.3333(beta)
+# Enthalpy of formation: -1142 kJ/mol
+ -analytic -7.4790e+000 -6.8382e-004 -2.7277e+003 -7.2107e+000 6.1873e+005
+# -Range: 0-300
+
+UO2.6667
+# UO2.6667 +8.0000 H+ = + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O
+ (UO2.6667)2 +8.0000 H+ = + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O
+ log_k -43.6051
+ -delta_H -1142.24 kJ/mol # Calculated enthalpy of reaction UO2.6667
+# Enthalpy of formation: -1191.6 kJ/mol
+ -analytic 1.2095e+002 2.0118e-002 -1.4968e+004 -5.3552e+001 1.0813e+006
+# -Range: 0-300
+
+UO2Br2
+ UO2Br2 = + 1.0000 UO2++ + 2.0000 Br-
+ log_k 16.5103
+ -delta_H -124.607 kJ/mol # Calculated enthalpy of reaction UO2Br2
+# Enthalpy of formation: -1137.4 kJ/mol
+ -analytic -1.4876e+002 -6.2715e-002 9.0200e+003 6.2108e+001 1.4079e+002
+# -Range: 0-300
+
+UO2Br2:3H2O
+ UO2Br2:3H2O = + 1.0000 UO2++ + 2.0000 Br- + 3.0000 H2O
+ log_k 9.4113
+ -delta_H -61.5217 kJ/mol # Calculated enthalpy of reaction UO2Br2:3H2O
+# Enthalpy of formation: -2058 kJ/mol
+ -analytic -6.8507e+001 -1.6834e-002 5.1409e+003 2.6546e+001 8.7324e+001
+# -Range: 0-200
+
+UO2Br2:H2O
+ UO2Br2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 Br-
+ log_k 12.1233
+ -delta_H -91.945 kJ/mol # Calculated enthalpy of reaction UO2Br2:H2O
+# Enthalpy of formation: -1455.9 kJ/mol
+ -analytic -1.7519e+001 -1.6603e-002 4.3544e+003 8.0748e+000 7.3950e+001
+# -Range: 0-200
+
+UO2BrOH:2H2O
+ UO2BrOH:2H2O +1.0000 H+ = + 1.0000 Br- + 1.0000 UO2++ + 3.0000 H2O
+ log_k 4.2026
+ -delta_H -39.8183 kJ/mol # Calculated enthalpy of reaction UO2BrOH:2H2O
+# Enthalpy of formation: -1958.2 kJ/mol
+ -analytic -8.3411e+001 -1.0024e-002 5.0411e+003 2.9781e+001 8.5633e+001
+# -Range: 0-200
+
+UO2CO3
+ UO2CO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 UO2++
+ log_k -4.1267
+ -delta_H -19.2872 kJ/mol # Calculated enthalpy of reaction UO2CO3
+# Enthalpy of formation: -1689.65 kJ/mol
+ -analytic -4.4869e+001 -1.1541e-002 1.9475e+003 1.5215e+001 3.3086e+001
+# -Range: 0-200
+
+UO2Cl
+ UO2Cl = + 1.0000 Cl- + 1.0000 UO2+
+ log_k -0.5154
+ -delta_H -21.1067 kJ/mol # Calculated enthalpy of reaction UO2Cl
+# Enthalpy of formation: -1171.1 kJ/mol
+ -analytic -7.3291e+001 -2.5940e-002 2.5753e+003 2.9038e+001 4.0207e+001
+# -Range: 0-300
+
+UO2Cl2
+ UO2Cl2 = + 1.0000 UO2++ + 2.0000 Cl-
+ log_k 12.1394
+ -delta_H -109.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2
+# Enthalpy of formation: -1243.6 kJ/mol
+ -analytic -1.6569e+002 -6.6249e-002 8.6920e+003 6.8055e+001 1.3568e+002
+# -Range: 0-300
+
+UO2Cl2:3H2O
+ UO2Cl2:3H2O = + 1.0000 UO2++ + 2.0000 Cl- + 3.0000 H2O
+ log_k 5.6163
+ -delta_H -45.8743 kJ/mol # Calculated enthalpy of reaction UO2Cl2:3H2O
+# Enthalpy of formation: -2164.8 kJ/mol
+ -analytic -8.4932e+001 -2.0867e-002 4.7594e+003 3.2654e+001 8.0850e+001
+# -Range: 0-200
+
+UO2Cl2:H2O
+ UO2Cl2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 Cl-
+ log_k 8.2880
+ -delta_H -79.1977 kJ/mol # Calculated enthalpy of reaction UO2Cl2:H2O
+# Enthalpy of formation: -1559.8 kJ/mol
+ -analytic -3.4458e+001 -2.0630e-002 4.1231e+003 1.4170e+001 7.0029e+001
+# -Range: 0-200
+
+UO2ClOH:2H2O
+ UO2ClOH:2H2O +1.0000 H+ = + 1.0000 Cl- + 1.0000 UO2++ + 3.0000 H2O
+ log_k 2.3064
+ -delta_H -33.1947 kJ/mol # Calculated enthalpy of reaction UO2ClOH:2H2O
+# Enthalpy of formation: -2010.4 kJ/mol
+ -analytic -9.1834e+001 -1.2041e-002 4.9131e+003 3.2835e+001 8.3462e+001
+# -Range: 0-200
+
+UO2F2
+ UO2F2 = + 1.0000 UO2++ + 2.0000 F-
+ log_k -7.2302
+ -delta_H -36.1952 kJ/mol # Calculated enthalpy of reaction UO2F2
+# Enthalpy of formation: -1653.5 kJ/mol
+ -analytic -2.0303e+002 -7.1028e-002 5.9356e+003 7.9627e+001 9.2679e+001
+# -Range: 0-300
+
+UO2F2:3H2O
+ UO2F2:3H2O = + 1.0000 UO2++ + 2.0000 F- + 3.0000 H2O
+ log_k -7.3692
+ -delta_H -12.8202 kJ/mol # Calculated enthalpy of reaction UO2F2:3H2O
+# Enthalpy of formation: -2534.39 kJ/mol
+ -analytic -1.0286e+002 -2.1223e-002 3.4855e+003 3.6420e+001 5.9224e+001
+# -Range: 0-200
+
+UO2FOH
+ UO2FOH +1.0000 H+ = + 1.0000 F- + 1.0000 H2O + 1.0000 UO2++
+ log_k -1.8426
+ -delta_H -41.7099 kJ/mol # Calculated enthalpy of reaction UO2FOH
+# Enthalpy of formation: -1598.48 kJ/mol
+ -analytic -4.9229e+001 -1.1984e-002 3.2086e+003 1.6244e+001 5.4503e+001
+# -Range: 0-200
+
+UO2FOH:2H2O
+ UO2FOH:2H2O +1.0000 H+ = + 1.0000 F- + 1.0000 UO2++ + 3.0000 H2O
+ log_k -2.6606
+ -delta_H -21.8536 kJ/mol # Calculated enthalpy of reaction UO2FOH:2H2O
+# Enthalpy of formation: -2190.01 kJ/mol
+ -analytic -1.0011e+002 -1.2203e-002 4.5446e+003 3.4690e+001 7.7208e+001
+# -Range: 0-200
+
+UO2FOH:H2O
+ UO2FOH:H2O +1.0000 H+ = + 1.0000 F- + 1.0000 UO2++ + 2.0000 H2O
+ log_k -2.2838
+ -delta_H -31.5243 kJ/mol # Calculated enthalpy of reaction UO2FOH:H2O
+# Enthalpy of formation: -1894.5 kJ/mol
+ -analytic -7.4628e+001 -1.2086e-002 3.8625e+003 2.5456e+001 6.5615e+001
+# -Range: 0-200
+
+UO2HPO4
+ UO2HPO4 = + 1.0000 HPO4-- + 1.0000 UO2++
+ log_k -12.6782
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4
+# Enthalpy of formation: 0 kcal/mol
+
+UO2HPO4:4H2O
+ UO2HPO4:4H2O = + 1.0000 HPO4-- + 1.0000 UO2++ + 4.0000 H2O
+ log_k -13.0231
+ -delta_H 15.5327 kJ/mol # Calculated enthalpy of reaction UO2HPO4:4H2O
+# Enthalpy of formation: -3469.97 kJ/mol
+ -analytic -1.1784e+002 -1.9418e-002 2.7547e+003 4.0963e+001 4.6818e+001
+# -Range: 0-200
+
+UO2SO3
+ UO2SO3 = + 1.0000 SO3-- + 1.0000 UO2++
+ log_k -15.9812
+ -delta_H 6.4504 kJ/mol # Calculated enthalpy of reaction UO2SO3
+# Enthalpy of formation: -1661 kJ/mol
+ -analytic 2.5751e+001 -1.3871e-002 -3.0305e+003 -1.1090e+001 -5.1470e+001
+# -Range: 0-200
+
+UO2SO4
+ UO2SO4 = + 1.0000 SO4-- + 1.0000 UO2++
+ log_k 1.9681
+ -delta_H -83.4616 kJ/mol # Calculated enthalpy of reaction UO2SO4
+# Enthalpy of formation: -1845.14 kJ/mol
+ -analytic -1.5677e+002 -6.5310e-002 6.7411e+003 6.2867e+001 1.0523e+002
+# -Range: 0-300
+
+UO2SO4:2.5H2O
+ UO2SO4:2.5H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 2.5000 H2O
+ log_k -1.4912
+ -delta_H -36.1984 kJ/mol # Calculated enthalpy of reaction UO2SO4:2.5H2O
+# Enthalpy of formation: -2607 kJ/mol
+ -analytic -4.8908e+001 -1.3445e-002 2.8658e+003 1.6894e+001 4.8683e+001
+# -Range: 0-200
+
+UO2SO4:3.5H2O
+ UO2SO4:3.5H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 3.5000 H2O
+ log_k -1.4805
+ -delta_H -27.4367 kJ/mol # Calculated enthalpy of reaction UO2SO4:3.5H2O
+# Enthalpy of formation: -2901.6 kJ/mol
+ -analytic -7.4180e+001 -1.3565e-002 3.5963e+003 2.6136e+001 6.1096e+001
+# -Range: 0-200
+
+UO2SO4:3H2O
+ UO2SO4:3H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 3.0000 H2O
+ log_k -1.4028
+ -delta_H -34.6176 kJ/mol # Calculated enthalpy of reaction UO2SO4:3H2O
+# Enthalpy of formation: -2751.5 kJ/mol
+ -analytic -5.0134e+001 -1.0321e-002 3.0505e+003 1.6799e+001 5.1818e+001
+# -Range: 0-200
+
+UO2SO4:H2O
+ UO2SO4:H2O = + 1.0000 H2O + 1.0000 SO4-- + 1.0000 UO2++
+ log_k -6.0233
+ -delta_H -39.1783 kJ/mol # Calculated enthalpy of reaction UO2SO4:H2O
+# Enthalpy of formation: -519.9 kcal/mol
+ -analytic -1.8879e+002 -6.9827e-002 5.5636e+003 7.4717e+001 8.6870e+001
+# -Range: 0-300
+
+UO3(alpha)
+ UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++
+ log_k 8.6391
+ -delta_H -87.3383 kJ/mol # Calculated enthalpy of reaction UO3(alpha)
+# Enthalpy of formation: -1217.5 kJ/mol
+ -analytic -1.4099e+001 -1.9063e-003 4.7742e+003 2.9478e+000 7.4501e+001
+# -Range: 0-300
+
+UO3(beta)
+ UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++
+ log_k 8.3095
+ -delta_H -84.5383 kJ/mol # Calculated enthalpy of reaction UO3(beta)
+# Enthalpy of formation: -1220.3 kJ/mol
+ -analytic -1.2298e+001 -1.7800e-003 4.5621e+003 2.3593e+000 7.1191e+001
+# -Range: 0-300
+
+UO3(gamma)
+ UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++
+ log_k 7.7073
+ -delta_H -81.0383 kJ/mol # Calculated enthalpy of reaction UO3(gamma)
+# Enthalpy of formation: -1223.8 kJ/mol
+ -analytic -1.1573e+001 -2.3560e-003 4.3124e+003 2.2305e+000 6.7294e+001
+# -Range: 0-300
+
+UO3:.9H2O(alpha)
+ UO3:.9H2O +2.0000 H+ = + 1.0000 UO2++ + 1.9000 H2O
+ log_k 5.0167
+ -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction UO3:.9H2O(alpha)
+# Enthalpy of formation: -1506.3 kJ/mol
+ -analytic -6.9286e+001 -3.0624e-003 5.5984e+003 2.2809e+001 9.5092e+001
+# -Range: 0-200
+
+UO3:2H2O
+ UO3:2H2O +2.0000 H+ = + 1.0000 UO2++ + 3.0000 H2O
+ log_k 4.8333
+ -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction UO3:2H2O
+# Enthalpy of formation: -1826.1 kJ/mol
+ -analytic -5.9530e+001 -9.8107e-003 4.4975e+003 2.1098e+001 7.0196e+001
+# -Range: 0-300
+
+UOBr2
+ UOBr2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 Br-
+ log_k 7.9722
+ -delta_H -146.445 kJ/mol # Calculated enthalpy of reaction UOBr2
+# Enthalpy of formation: -973.6 kJ/mol
+ -analytic -2.0747e+002 -7.0500e-002 1.1746e+004 7.9629e+001 1.8334e+002
+# -Range: 0-300
+
+UOBr3
+ UOBr3 +1.0000 H2O = + 1.0000 UO2+ + 2.0000 H+ + 3.0000 Br-
+ log_k 23.5651
+ -delta_H -149.799 kJ/mol # Calculated enthalpy of reaction UOBr3
+# Enthalpy of formation: -954 kJ/mol
+ -analytic -2.0001e+002 -8.4632e-002 1.1381e+004 8.5102e+001 1.7765e+002
+# -Range: 0-300
+
+UOCl
+ UOCl +2.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 U+++
+ log_k 10.3872
+ -delta_H -108.118 kJ/mol # Calculated enthalpy of reaction UOCl
+# Enthalpy of formation: -833.9 kJ/mol
+ -analytic -1.1989e+002 -4.0791e-002 8.0834e+003 4.6600e+001 1.2617e+002
+# -Range: 0-300
+
+UOCl2
+ UOCl2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 Cl-
+ log_k 5.4559
+ -delta_H -141.898 kJ/mol # Calculated enthalpy of reaction UOCl2
+# Enthalpy of formation: -1069.3 kJ/mol
+ -analytic -2.2096e+002 -7.3329e-002 1.1858e+004 8.4250e+001 1.8509e+002
+# -Range: 0-300
+
+UOCl3
+ UOCl3 +1.0000 H2O = + 1.0000 UO2+ + 2.0000 H+ + 3.0000 Cl-
+ log_k 12.6370
+ -delta_H -100.528 kJ/mol # Calculated enthalpy of reaction UOCl3
+# Enthalpy of formation: -1140 kJ/mol
+ -analytic -2.1934e+002 -8.8639e-002 9.3198e+003 9.1775e+001 1.4549e+002
+# -Range: 0-300
+
+UOF2
+ UOF2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 F-
+ log_k -18.1473
+ -delta_H -43.1335 kJ/mol # Calculated enthalpy of reaction UOF2
+# Enthalpy of formation: -1504.6 kJ/mol
+ -analytic -6.9471e+001 -2.6188e-002 2.5576e+003 2.0428e+001 4.3454e+001
+# -Range: 0-200
+
+UOF2:H2O
+ UOF2:H2O +2.0000 H+ = + 1.0000 U++++ + 2.0000 F- + 2.0000 H2O
+ log_k -18.7019
+ -delta_H -31.5719 kJ/mol # Calculated enthalpy of reaction UOF2:H2O
+# Enthalpy of formation: -1802 kJ/mol
+ -analytic -9.5010e+001 -2.6355e-002 3.1474e+003 2.9746e+001 5.3480e+001
+# -Range: 0-200
+
+UOF4
+ UOF4 +1.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 4.0000 F-
+ log_k 4.5737
+ -delta_H -149.952 kJ/mol # Calculated enthalpy of reaction UOF4
+# Enthalpy of formation: -1924.6 kJ/mol
+ -analytic -5.9731e+000 -3.8581e-002 4.6903e+003 2.5464e+000 7.9649e+001
+# -Range: 0-200
+
+UOFOH
+ UOFOH +3.0000 H+ = + 1.0000 F- + 1.0000 U++++ + 2.0000 H2O
+ log_k -8.9274
+ -delta_H -71.5243 kJ/mol # Calculated enthalpy of reaction UOFOH
+# Enthalpy of formation: -1426.7 kJ/mol
+ -analytic -9.2412e+001 -1.7293e-002 5.8150e+003 2.7940e+001 9.8779e+001
+# -Range: 0-200
+
+UOFOH:.5H2O
+ UOFOH:.5H2O +1.0000 H+ +0.5000 O2 = + 1.0000 F- + 1.0000 UO2++ + 1.5000 H2O
+ log_k 24.5669
+ -delta_H -200.938 kJ/mol # Calculated enthalpy of reaction UOFOH:.5H2O
+# Enthalpy of formation: -1576.1 kJ/mol
+ -analytic -1.1024e+001 -7.7180e-003 1.0019e+004 1.7305e+000 1.7014e+002
+# -Range: 0-200
+
+UP
+ UP +2.0000 O2 +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 U+++
+ log_k 233.4928
+ -delta_H -1487.11 kJ/mol # Calculated enthalpy of reaction UP
+# Enthalpy of formation: -269.8 kJ/mol
+ -analytic -2.1649e+002 -9.0873e-002 8.3804e+004 8.1649e+001 -5.4044e+005
+# -Range: 0-300
+
+UP2
+ UP2 +3.2500 O2 +1.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 HPO4--
+ log_k 360.5796
+ -delta_H -2301.07 kJ/mol # Calculated enthalpy of reaction UP2
+# Enthalpy of formation: -304 kJ/mol
+ -analytic -2.4721e+002 -1.5005e-001 1.2243e+005 9.9521e+001 -3.9706e+005
+# -Range: 0-300
+
+UP2O7
+ UP2O7 +1.0000 H2O = + 1.0000 U++++ + 2.0000 HPO4--
+ log_k -32.9922
+ -delta_H -37.5256 kJ/mol # Calculated enthalpy of reaction UP2O7
+# Enthalpy of formation: -2852 kJ/mol
+ -analytic -3.5910e+002 -1.3819e-001 7.6509e+003 1.3804e+002 1.1949e+002
+# -Range: 0-300
+
+UP2O7:20H2O
+ UP2O7:20H2O = + 1.0000 U++++ + 2.0000 HPO4-- + 19.0000 H2O
+ log_k -28.6300
+ -delta_H 0 # Not possible to calculate enthalpy of reaction UP2O7:20H2O
+# Enthalpy of formation: 0 kcal/mol
+
+UPO5
+ UPO5 +1.0000 H2O = + 1.0000 H+ + 1.0000 HPO4-- + 1.0000 UO2+
+ log_k -19.5754
+ -delta_H 32.6294 kJ/mol # Calculated enthalpy of reaction UPO5
+# Enthalpy of formation: -2064 kJ/mol
+ -analytic -1.5316e+002 -6.0911e-002 7.3255e+002 6.0317e+001 1.1476e+001
+# -Range: 0-300
+
+US
+ US +2.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 HS- + 1.0000 U+++
+ log_k 46.6547
+ -delta_H -322.894 kJ/mol # Calculated enthalpy of reaction US
+# Enthalpy of formation: -322.2 kJ/mol
+ -analytic -1.0845e+002 -4.0538e-002 1.8749e+004 4.2147e+001 2.9259e+002
+# -Range: 0-300
+
+US1.9
+ US1.9 +1.9000 H+ = + 0.2000 U+++ + 0.8000 U++++ + 1.9000 HS-
+ log_k -2.2816
+ -delta_H -91.486 kJ/mol # Calculated enthalpy of reaction US1.9
+# Enthalpy of formation: -509.9 kJ/mol
+ -analytic -2.0534e+002 -6.8390e-002 8.8888e+003 7.8243e+001 1.3876e+002
+# -Range: 0-300
+
+US2
+ US2 +2.0000 H+ = + 1.0000 U++++ + 2.0000 HS-
+ log_k -2.3324
+ -delta_H -103.017 kJ/mol # Calculated enthalpy of reaction US2
+# Enthalpy of formation: -520.4 kJ/mol
+ -analytic -2.1819e+002 -7.1522e-002 9.7782e+003 8.2586e+001 1.5264e+002
+# -Range: 0-300
+
+US3
+ US3 +2.0000 H2O = + 1.0000 H+ + 1.0000 UO2++ + 3.0000 HS-
+ log_k -16.6370
+ -delta_H 43.9515 kJ/mol # Calculated enthalpy of reaction US3
+# Enthalpy of formation: -539.6 kJ/mol
+ -analytic -2.3635e+002 -9.5877e-002 1.9170e+003 9.7726e+001 2.9982e+001
+# -Range: 0-300
+
+USb
+ USb +3.0000 H+ +1.5000 O2 = + 1.0000 Sb(OH)3 + 1.0000 U+++
+ log_k 176.0723
+ -delta_H -1106.19 kJ/mol # Calculated enthalpy of reaction USb
+# Enthalpy of formation: -138.5 kJ/mol
+
+USb2
+ USb2 +3.0000 H+ +2.2500 O2 +1.5000 H2O = + 1.0000 U+++ + 2.0000 Sb(OH)3
+ log_k 223.1358
+ -delta_H -1407.02 kJ/mol # Calculated enthalpy of reaction USb2
+# Enthalpy of formation: -173.6 kJ/mol
+
+Uranium-selenide
+ 1.0USe +1.7500 O2 +1.0000 H+ = + 0.5000 H2O + 1.0000 SeO3-- + 1.0000 U+++
+ log_k 125.6086
+ -delta_H -844.278 kJ/mol # Calculated enthalpy of reaction Uranium-selenide
+# Enthalpy of formation: -275.7 kJ/mol
+ -analytic -1.0853e+002 -7.6251e-002 4.3230e+004 4.5189e+001 6.7460e+002
+# -Range: 0-300
+
+USe2(alpha)
+ USe2 +2.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 SeO3--
+ log_k 125.4445
+ -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(alpha)
+# Enthalpy of formation: -427 kJ/mol
+ -analytic -2.0454e+002 -1.4191e-001 4.6114e+004 8.7906e+001 7.1963e+002
+# -Range: 0-300
+
+USe2(beta)
+ USe2 +2.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 SeO3--
+ log_k 125.2868
+ -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(beta)
+# Enthalpy of formation: -427 kJ/mol
+ -analytic -2.0334e+002 -1.4147e-001 4.6082e+004 8.7349e+001 7.1913e+002
+# -Range: 0-300
+
+USe3
+ USe3 +3.7500 O2 +1.5000 H2O = + 1.0000 U+++ + 3.0000 H+ + 3.0000 SeO3--
+ log_k 147.2214
+ -delta_H -1090.42 kJ/mol # Calculated enthalpy of reaction USe3
+# Enthalpy of formation: -452 kJ/mol
+ -analytic 4.9201e+002 -1.3720e-002 3.2168e+004 -1.8131e+002 5.4609e+002
+# -Range: 0-200
+
+Umangite
+ Cu3Se2 = + 1.0000 Cu++ + 2.0000 Cu+ + 2.0000 Se--
+ log_k -93.8412
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Umangite
+# Enthalpy of formation: -25 kcal/mol
+ -analytic -7.2308e+001 -2.2566e-003 -2.0738e+004 1.9677e+001 -3.5214e+002
+# -Range: 0-200
+
+Uraninite
+ UO2 +4.0000 H+ = + 1.0000 U++++ + 2.0000 H2O
+ log_k -4.8372
+ -delta_H -77.8767 kJ/mol # Calculated enthalpy of reaction Uraninite
+# Enthalpy of formation: -1085 kJ/mol
+ -analytic -7.5776e+001 -1.0558e-002 5.9677e+003 2.1853e+001 9.3142e+001
+# -Range: 0-300
+
+Uranocircite
+ Ba(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Ba++ + 2.0000 HPO4-- + 2.0000 UO2++
+ log_k -19.8057
+ -delta_H -72.3317 kJ/mol # Calculated enthalpy of reaction Uranocircite
+# Enthalpy of formation: -1215.94 kcal/mol
+ -analytic -3.6843e+001 -4.3076e-002 1.2427e+003 1.0384e+001 2.1115e+001
+# -Range: 0-200
+
+Uranophane
+ Ca(UO2)2(SiO3)2(OH)2 +6.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 2.0000 UO2++ + 4.0000 H2O
+ log_k 17.2850
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Uranophane
+# Enthalpy of formation: 0 kcal/mol
+
+V
+ V +3.0000 H+ +0.7500 O2 = + 1.0000 V+++ + 1.5000 H2O
+ log_k 106.9435
+ -delta_H -680.697 kJ/mol # Calculated enthalpy of reaction V
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -1.0508e+002 -2.1334e-002 4.0364e+004 3.5012e+001 -3.2290e+005
+# -Range: 0-300
+
+V2O4
+ V2O4 +4.0000 H+ = + 2.0000 H2O + 2.0000 VO++
+ log_k 8.5719
+ -delta_H -117.564 kJ/mol # Calculated enthalpy of reaction V2O4
+# Enthalpy of formation: -1427.31 kJ/mol
+ -analytic -1.4429e+002 -3.7423e-002 9.7046e+003 5.3125e+001 1.5147e+002
+# -Range: 0-300
+
+V3O5
+ V3O5 +8.0000 H+ = + 1.0000 VO++ + 2.0000 V+++ + 4.0000 H2O
+ log_k 13.4312
+ -delta_H -218.857 kJ/mol # Calculated enthalpy of reaction V3O5
+# Enthalpy of formation: -1933.17 kJ/mol
+ -analytic -1.7652e+002 -2.1959e-002 1.6814e+004 5.6618e+001 2.8559e+002
+# -Range: 0-200
+
+V4O7
+ V4O7 +10.0000 H+ = + 2.0000 V+++ + 2.0000 VO++ + 5.0000 H2O
+ log_k 18.7946
+ -delta_H -284.907 kJ/mol # Calculated enthalpy of reaction V4O7
+# Enthalpy of formation: -2639.56 kJ/mol
+ -analytic -2.2602e+002 -3.0261e-002 2.1667e+004 7.3214e+001 3.6800e+002
+# -Range: 0-200
+
+Vaesite
+ NiS2 +1.0000 H2O = + 0.2500 H+ + 0.2500 SO4-- + 1.0000 Ni++ + 1.7500 HS-
+ log_k -26.7622
+ -delta_H 110.443 kJ/mol # Calculated enthalpy of reaction Vaesite
+# Enthalpy of formation: -32.067 kcal/mol
+ -analytic 1.6172e+001 -2.2673e-002 -8.2514e+003 -3.4392e+000 -1.4013e+002
+# -Range: 0-200
+
+Vivianite
+ Fe3(PO4)2:8H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Fe++ + 8.0000 H2O
+ log_k -4.7237
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Vivianite
+# Enthalpy of formation: 0 kcal/mol
+
+W
+ W +1.5000 O2 +1.0000 H2O = + 1.0000 WO4-- + 2.0000 H+
+ log_k 123.4334
+ -delta_H -771.668 kJ/mol # Calculated enthalpy of reaction W
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -1.0433e+002 -6.9470e-002 4.0134e+004 4.5993e+001 6.2629e+002
+# -Range: 0-300
+
+Wairakite
+ CaAl2Si4O10(OH)4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 SiO2 + 6.0000 H2O
+ log_k 18.0762
+ -delta_H -237.781 kJ/mol # Calculated enthalpy of reaction Wairakite
+# Enthalpy of formation: -1579.33 kcal/mol
+ -analytic -1.7914e+001 3.2944e-003 2.2782e+004 -9.0981e+000 -1.6934e+006
+# -Range: 0-300
+
+Weeksite
+ K2(UO2)2(Si2O5)3:4H2O +6.0000 H+ = + 2.0000 K+ + 2.0000 UO2++ + 6.0000 SiO2 + 7.0000 H2O
+ log_k 15.3750
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Weeksite
+# Enthalpy of formation: 0 kcal/mol
+
+Whitlockite
+ Ca3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Ca++
+ log_k -4.2249
+ -delta_H -116.645 kJ/mol # Calculated enthalpy of reaction Whitlockite
+# Enthalpy of formation: -4096.77 kJ/mol
+ -analytic -5.3543e+002 -1.8842e-001 1.7176e+004 2.1406e+002 2.6817e+002
+# -Range: 0-300
+
+Wilkmanite
+ Ni3Se4 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 3.0000 Ni++ + 4.0000 Se--
+ log_k -152.8793
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Wilkmanite
+# Enthalpy of formation: -60.285 kcal/mol
+ -analytic -1.9769e+002 -4.9968e-002 -2.8208e+004 6.2863e+001 -1.1322e+005
+# -Range: 0-300
+
+Witherite
+ BaCO3 +1.0000 H+ = + 1.0000 Ba++ + 1.0000 HCO3-
+ log_k -2.9965
+ -delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite
+# Enthalpy of formation: -297.5 kcal/mol
+ -analytic -1.2585e+002 -4.4315e-002 2.0227e+003 5.2239e+001 3.1600e+001
+# -Range: 0-300
+
+Wollastonite
+ CaSiO3 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 SiO2
+ log_k 13.7605
+ -delta_H -76.5756 kJ/mol # Calculated enthalpy of reaction Wollastonite
+# Enthalpy of formation: -389.59 kcal/mol
+ -analytic 3.0931e+001 6.7466e-003 5.1749e+003 -1.3209e+001 -3.4579e+005
+# -Range: 0-300
+
+Wurtzite
+ ZnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Zn++
+ log_k -9.1406
+ -delta_H 22.3426 kJ/mol # Calculated enthalpy of reaction Wurtzite
+# Enthalpy of formation: -45.85 kcal/mol
+ -analytic -1.5446e+002 -4.8874e-002 2.4551e+003 6.1278e+001 3.8355e+001
+# -Range: 0-300
+
+Wustite
+ Fe.947O +2.0000 H+ = + 0.1060 Fe+++ + 0.8410 Fe++ + 1.0000 H2O
+ log_k 12.4113
+ -delta_H -102.417 kJ/mol # Calculated enthalpy of reaction Wustite
+# Enthalpy of formation: -266.265 kJ/mol
+ -analytic -7.6919e+001 -1.8433e-002 7.3823e+003 2.8312e+001 1.1522e+002
+# -Range: 0-300
+
+Xonotlite
+ Ca6Si6O17(OH)2 +12.0000 H+ = + 6.0000 Ca++ + 6.0000 SiO2 + 7.0000 H2O
+ log_k 91.8267
+ -delta_H -495.457 kJ/mol # Calculated enthalpy of reaction Xonotlite
+# Enthalpy of formation: -2397.25 kcal/mol
+ -analytic 1.6080e+003 3.7309e-001 -2.2548e+004 -6.2716e+002 -3.8346e+002
+# -Range: 0-200
+
+Y
+ Y +3.0000 H+ +0.7500 O2 = + 1.0000 Y+++ + 1.5000 H2O
+ log_k 184.5689
+ -delta_H -1134.7 kJ/mol # Calculated enthalpy of reaction Y
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -6.2641e+001 -2.8062e-002 5.9667e+004 2.2394e+001 9.3107e+002
+# -Range: 0-300
+
+Yb
+ Yb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Yb++
+ log_k 137.1930
+ -delta_H -810.303 kJ/mol # Calculated enthalpy of reaction Yb
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -7.4712e+001 -2.0993e-002 4.4129e+004 2.8341e+001 6.8862e+002
+# -Range: 0-300
+
+Yb(OH)3
+ Yb(OH)3 +3.0000 H+ = + 1.0000 Yb+++ + 3.0000 H2O
+ log_k 14.6852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3
+# Enthalpy of formation: 0 kcal/mol
+
+Yb(OH)3(am)
+ Yb(OH)3 +3.0000 H+ = + 1.0000 Yb+++ + 3.0000 H2O
+ log_k 18.9852
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3(am)
+# Enthalpy of formation: 0 kcal/mol
+
+Yb2(CO3)3
+ Yb2(CO3)3 +3.0000 H+ = + 2.0000 Yb+++ + 3.0000 HCO3-
+ log_k -2.3136
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2(CO3)3
+# Enthalpy of formation: 0 kcal/mol
+
+Yb2O3
+ Yb2O3 +6.0000 H+ = + 2.0000 Yb+++ + 3.0000 H2O
+ log_k 47.8000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2O3
+# Enthalpy of formation: 0 kcal/mol
+
+YbF3:.5H2O
+ YbF3:.5H2O = + 0.5000 H2O + 1.0000 Yb+++ + 3.0000 F-
+ log_k -16.0000
+ -delta_H 0 # Not possible to calculate enthalpy of reaction YbF3:.5H2O
+# Enthalpy of formation: 0 kcal/mol
+
+YbPO4:10H2O
+ YbPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Yb+++ + 10.0000 H2O
+ log_k -11.7782
+ -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4:10H2O
+# Enthalpy of formation: 0 kcal/mol
+
+Zincite
+ ZnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Zn++
+ log_k 11.2087
+ -delta_H -88.7638 kJ/mol # Calculated enthalpy of reaction Zincite
+# Enthalpy of formation: -350.46 kJ/mol
+ -analytic -8.6681e+001 -1.9324e-002 7.1034e+003 3.2256e+001 1.1087e+002
+# -Range: 0-300
+
+Zircon
+ ZrSiO4 +2.0000 H+ = + 1.0000 SiO2 + 1.0000 Zr(OH)2++
+ log_k -15.4193
+ -delta_H 64.8635 kJ/mol # Calculated enthalpy of reaction Zircon
+# Enthalpy of formation: -2033.4 kJ/mol
+ -analytic 9.2639e+000 6.5416e-003 5.0759e+002 -8.4547e+000 -6.6155e+005
+# -Range: 0-300
+
+Zn
+ Zn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zn++
+ log_k 68.8035
+ -delta_H -433.157 kJ/mol # Calculated enthalpy of reaction Zn
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -6.4131e+001 -2.0009e-002 2.3921e+004 2.3702e+001 3.7329e+002
+# -Range: 0-300
+
+Zn(BO2)2
+ Zn(BO2)2 +2.0000 H+ +2.0000 H2O = + 1.0000 Zn++ + 2.0000 B(OH)3
+ log_k 8.3130
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(BO2)2
+# Enthalpy of formation: 0 kcal/mol
+
+Zn(ClO4)2:6H2O
+ Zn(ClO4)2:6H2O = + 1.0000 Zn++ + 2.0000 ClO4- + 6.0000 H2O
+ log_k 5.6474
+ -delta_H 6.31871 kJ/mol # Calculated enthalpy of reaction Zn(ClO4)2:6H2O
+# Enthalpy of formation: -2133.39 kJ/mol
+ -analytic -1.8191e+002 -9.1383e-003 7.4822e+003 6.6751e+001 1.2712e+002
+# -Range: 0-200
+
+Zn(IO3)2
+ Zn(IO3)2 = + 1.0000 Zn++ + 2.0000 IO3-
+ log_k -5.3193
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(IO3)2
+# Enthalpy of formation: 0 kcal/mol
+
+Zn(NO3)2:6H2O
+ Zn(NO3)2:6H2O = + 1.0000 Zn++ + 2.0000 NO3- + 6.0000 H2O
+ log_k 3.4102
+ -delta_H 24.7577 kJ/mol # Calculated enthalpy of reaction Zn(NO3)2:6H2O
+# Enthalpy of formation: -2306.8 kJ/mol
+ -analytic -1.7152e+002 -1.6875e-002 5.6291e+003 6.5094e+001 9.5649e+001
+# -Range: 0-200
+
+Zn(OH)2(beta)
+ Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O
+ log_k 11.9341
+ -delta_H -83.2111 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(beta)
+# Enthalpy of formation: -641.851 kJ/mol
+ -analytic -7.7810e+001 -7.8548e-003 7.1994e+003 2.7455e+001 1.2228e+002
+# -Range: 0-200
+
+Zn(OH)2(epsilon)
+ Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O
+ log_k 11.6625
+ -delta_H -81.7811 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(epsilon)
+# Enthalpy of formation: -643.281 kJ/mol
+ -analytic -7.7938e+001 -7.8767e-003 7.1282e+003 2.7496e+001 1.2107e+002
+# -Range: 0-200
+
+Zn(OH)2(gamma)
+ Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O
+ log_k 11.8832
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2(gamma)
+# Enthalpy of formation: 0 kcal/mol
+
+Zn2(OH)3Cl
+ Zn2(OH)3Cl +3.0000 H+ = + 1.0000 Cl- + 2.0000 Zn++ + 3.0000 H2O
+ log_k 15.2921
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2(OH)3Cl
+# Enthalpy of formation: 0 kcal/mol
+
+Zn2SO4(OH)2
+ Zn2SO4(OH)2 +2.0000 H+ = + 1.0000 SO4-- + 2.0000 H2O + 2.0000 Zn++
+ log_k 7.5816
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2SO4(OH)2
+# Enthalpy of formation: 0 kcal/mol
+
+Zn2SiO4
+ Zn2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Zn++
+ log_k 13.8695
+ -delta_H -119.399 kJ/mol # Calculated enthalpy of reaction Zn2SiO4
+# Enthalpy of formation: -1636.75 kJ/mol
+ -analytic 2.0970e+002 5.3663e-002 -1.2724e+002 -8.5445e+001 -2.2336e+000
+# -Range: 0-200
+
+Zn2TiO4
+ Zn2TiO4 +4.0000 H+ = + 1.0000 Ti(OH)4 + 2.0000 Zn++
+ log_k 12.3273
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2TiO4
+# Enthalpy of formation: -1647.85 kJ/mol
+
+Zn3(AsO4)2
+ Zn3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Zn++
+ log_k 9.3122
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zn3(AsO4)2
+# Enthalpy of formation: 0 kcal/mol
+
+Zn3O(SO4)2
+ Zn3O(SO4)2 +2.0000 H+ = + 1.0000 H2O + 2.0000 SO4-- + 3.0000 Zn++
+ log_k 19.1188
+ -delta_H -258.253 kJ/mol # Calculated enthalpy of reaction Zn3O(SO4)2
+# Enthalpy of formation: -2306.95 kJ/mol
+ -analytic -3.9661e+001 -4.3860e-002 1.1301e+004 1.3709e+001 1.9193e+002
+# -Range: 0-200
+
+Zn5(NO3)2(OH)8
+ Zn5(NO3)2(OH)8 +8.0000 H+ = + 2.0000 NO3- + 5.0000 Zn++ + 8.0000 H2O
+ log_k 42.6674
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zn5(NO3)2(OH)8
+# Enthalpy of formation: 0 kcal/mol
+
+ZnBr2
+ ZnBr2 = + 1.0000 Zn++ + 2.0000 Br-
+ log_k 7.5787
+ -delta_H -67.7622 kJ/mol # Calculated enthalpy of reaction ZnBr2
+# Enthalpy of formation: -328.63 kJ/mol
+ -analytic 6.5789e-002 -2.1477e-002 1.9840e+003 2.9302e+000 3.3691e+001
+# -Range: 0-200
+
+ZnBr2:2H2O
+ ZnBr2:2H2O = + 1.0000 Zn++ + 2.0000 Br- + 2.0000 H2O
+ log_k 5.2999
+ -delta_H -30.9268 kJ/mol # Calculated enthalpy of reaction ZnBr2:2H2O
+# Enthalpy of formation: -937.142 kJ/mol
+ -analytic -4.9260e+001 -2.1682e-002 2.4325e+003 2.1360e+001 4.1324e+001
+# -Range: 0-200
+
+ZnCO3:H2O
+ ZnCO3:H2O +1.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Zn++
+ log_k 0.1398
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3:H2O
+# Enthalpy of formation: 0 kcal/mol
+
+ZnCl2
+ ZnCl2 = + 1.0000 Zn++ + 2.0000 Cl-
+ log_k 7.0880
+ -delta_H -72.4548 kJ/mol # Calculated enthalpy of reaction ZnCl2
+# Enthalpy of formation: -415.09 kJ/mol
+ -analytic -1.6157e+001 -2.5405e-002 2.6505e+003 8.8584e+000 4.5015e+001
+# -Range: 0-200
+
+ZnCl2(NH3)2
+ ZnCl2(NH3)2 = + 1.0000 Zn++ + 2.0000 Cl- + 2.0000 NH3
+ log_k -6.9956
+ -delta_H 27.2083 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)2
+# Enthalpy of formation: -677.427 kJ/mol
+ -analytic -5.9409e+001 -2.2698e-002 -2.9178e+002 2.4308e+001 -4.9341e+000
+# -Range: 0-200
+
+ZnCl2(NH3)4
+ ZnCl2(NH3)4 = + 1.0000 Zn++ + 2.0000 Cl- + 4.0000 NH3
+ log_k -6.6955
+ -delta_H 56.2004 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)4
+# Enthalpy of formation: -869.093 kJ/mol
+ -analytic -9.9769e+001 -1.9793e-002 4.2916e+002 3.9412e+001 7.3223e+000
+# -Range: 0-200
+
+ZnCl2(NH3)6
+ ZnCl2(NH3)6 = + 1.0000 Zn++ + 2.0000 Cl- + 6.0000 NH3
+ log_k -4.7311
+ -delta_H 77.4225 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)6
+# Enthalpy of formation: -1052.99 kJ/mol
+ -analytic -1.3984e+002 -1.6896e-002 1.5559e+003 5.4524e+001 2.6470e+001
+# -Range: 0-200
+
+ZnCr2O4
+ ZnCr2O4 +8.0000 H+ = + 1.0000 Zn++ + 2.0000 Cr+++ + 4.0000 H2O
+ log_k 7.9161
+ -delta_H -221.953 kJ/mol # Calculated enthalpy of reaction ZnCr2O4
+# Enthalpy of formation: -370.88 kcal/mol
+ -analytic -1.7603e+002 -1.0217e-002 1.7414e+004 5.1966e+001 2.9577e+002
+# -Range: 0-200
+
+ZnF2
+ ZnF2 = + 1.0000 Zn++ + 2.0000 F-
+ log_k -0.4418
+ -delta_H -59.8746 kJ/mol # Calculated enthalpy of reaction ZnF2
+# Enthalpy of formation: -764.206 kJ/mol
+ -analytic -2.6085e+002 -8.4594e-002 9.0240e+003 1.0318e+002 1.4089e+002
+# -Range: 0-300
+
+ZnI2
+ ZnI2 = + 1.0000 Zn++ + 2.0000 I-
+ log_k 7.3885
+ -delta_H -59.2332 kJ/mol # Calculated enthalpy of reaction ZnI2
+# Enthalpy of formation: -207.957 kJ/mol
+ -analytic -1.6472e+001 -2.5573e-002 2.0796e+003 9.9013e+000 3.5320e+001
+# -Range: 0-200
+
+ZnSO4
+ ZnSO4 = + 1.0000 SO4-- + 1.0000 Zn++
+ log_k 3.5452
+ -delta_H -80.132 kJ/mol # Calculated enthalpy of reaction ZnSO4
+# Enthalpy of formation: -982.855 kJ/mol
+ -analytic 6.9905e+000 -1.8046e-002 2.2566e+003 -2.2819e+000 3.8318e+001
+# -Range: 0-200
+
+ZnSO4:6H2O
+ ZnSO4:6H2O = + 1.0000 SO4-- + 1.0000 Zn++ + 6.0000 H2O
+ log_k -1.6846
+ -delta_H -0.412008 kJ/mol # Calculated enthalpy of reaction ZnSO4:6H2O
+# Enthalpy of formation: -2777.61 kJ/mol
+ -analytic -1.4506e+002 -1.8736e-002 5.2179e+003 5.3121e+001 8.8657e+001
+# -Range: 0-200
+
+ZnSO4:7H2O
+ ZnSO4:7H2O = + 1.0000 SO4-- + 1.0000 Zn++ + 7.0000 H2O
+ log_k -1.8683
+ -delta_H 14.0417 kJ/mol # Calculated enthalpy of reaction ZnSO4:7H2O
+# Enthalpy of formation: -3077.9 kJ/mol
+ -analytic -1.6943e+002 -1.8833e-002 5.6484e+003 6.2326e+001 9.5975e+001
+# -Range: 0-200
+
+ZnSO4:H2O
+ ZnSO4:H2O = + 1.0000 H2O + 1.0000 SO4-- + 1.0000 Zn++
+ log_k -0.5383
+ -delta_H -44.2824 kJ/mol # Calculated enthalpy of reaction ZnSO4:H2O
+# Enthalpy of formation: -1304.54 kJ/mol
+ -analytic -1.7908e+001 -1.8228e-002 1.5811e+003 7.0677e+000 2.6856e+001
+# -Range: 0-200
+
+ZnSeO3:H2O
+ ZnSeO3:H2O = + 1.0000 H2O + 1.0000 SeO3-- + 1.0000 Zn++
+ log_k -6.7408
+ -delta_H -17.9056 kJ/mol # Calculated enthalpy of reaction ZnSeO3:H2O
+# Enthalpy of formation: -930.511 kJ/mol
+ -analytic -1.8569e+001 -1.9929e-002 6.4377e+001 7.0892e+000 1.0996e+000
+# -Range: 0-200
+
+Zoisite
+ Ca2Al3(SiO4)3OH +13.0000 H+ = + 2.0000 Ca++ + 3.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O
+ log_k 43.3017
+ -delta_H -458.131 kJ/mol # Calculated enthalpy of reaction Zoisite
+# Enthalpy of formation: -1643.69 kcal/mol
+ -analytic 2.5321e+000 -3.5886e-002 1.9902e+004 -6.2443e+000 3.1055e+002
+# -Range: 0-300
+
+Zr
+ Zr +2.0000 H+ +1.0000 O2 = + 1.0000 Zr(OH)2++
+ log_k 177.6471
+ -delta_H -1078.71 kJ/mol # Calculated enthalpy of reaction Zr
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -2.8360e+001 -1.5214e-002 5.8045e+004 7.8012e+000 -3.0657e+005
+# -Range: 0-300
+
+ZrB2
+ ZrB2 +3.0000 H+ +2.0000 H2O +0.5000 O2 = + 1.0000 B(OH)3 + 1.0000 BH4- + 1.0000 Zr++++
+ log_k 103.4666
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZrB2
+# Enthalpy of formation: -326.628 kJ/mol
+
+ZrC
+ ZrC +3.0000 H+ +2.0000 O2 = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Zr++++
+ log_k 207.0906
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZrC
+# Enthalpy of formation: -203.008 kJ/mol
+
+ZrCl
+ ZrCl +3.0000 H+ +0.7500 O2 = + 1.0000 Cl- + 1.0000 Zr++++ + 1.5000 H2O
+ log_k 130.9450
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl
+# Enthalpy of formation: -303.211 kJ/mol
+
+ZrCl2
+ ZrCl2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zr++++ + 2.0000 Cl-
+ log_k 96.3205
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl2
+# Enthalpy of formation: -531.021 kJ/mol
+
+ZrCl3
+ ZrCl3 +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Zr++++ + 3.0000 Cl-
+ log_k 62.4492
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl3
+# Enthalpy of formation: -754.997 kJ/mol
+
+ZrCl4
+ ZrCl4 = + 1.0000 Zr++++ + 4.0000 Cl-
+ log_k 27.9824
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl4
+# Enthalpy of formation: -980.762 kJ/mol
+
+ZrF4(beta)
+ ZrF4 = + 1.0000 Zr++++ + 4.0000 F-
+ log_k -27.7564
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(beta)
+# Enthalpy of formation: -1911.26 kJ/mol
+
+ZrH2
+ ZrH2 +4.0000 H+ +1.5000 O2 = + 1.0000 Zr++++ + 3.0000 H2O
+ log_k 198.3224
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZrH2
+# Enthalpy of formation: -168.946 kJ/mol
+
+ZrN
+ ZrN +4.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 NH3 + 1.0000 Zr++++
+ log_k 59.1271
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZrN
+# Enthalpy of formation: -365 kJ/mol
+
+O-phthalic_acid
+ H2O_phthalate = + 1.0000 O_phthalate-2 + 2.0000 H+
+ log_k -9.7755
+ -delta_H 0 # Not possible to calculate enthalpy of reaction O-phthalic_acid
+# Enthalpy of formation: -186.88 kJ/mol
+ -analytic 7.3450e+001 1.9477e-002 -3.6511e+003 -3.1035e+001 -6.2027e+001
+# -Range: 0-200
+Br2(l)
+ Br2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Br- + 2.0000 H+
+ log_k -6.5419
+ -delta_H 36.7648 kJ/mol # Calculated enthalpy of reaction Br2(l)
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -1.5875e+002 -5.8039e-002 1.5583e+003 6.6381e+001 2.4362e+001
+# -Range: 0-300
+
+Hg(l)
+ Hg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hg++
+ log_k 14.1505
+ -delta_H -109.608 kJ/mol # Calculated enthalpy of reaction Hg(l)
+# Enthalpy of formation: 0 kcal/mol
+ -analytic -6.6462e+001 -1.8504e-002 7.3141e+003 2.4888e+001 1.1415e+002
+# -Range: 0-300
+
+Ag(g)
+ Ag +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Ag+
+ log_k 51.0924
+ -delta_H -319.035 kJ/mol # Calculated enthalpy of reaction Ag(g)
+# Enthalpy of formation: 284.9 kJ/mol
+ -analytic -5.8006e+000 1.7178e-003 1.6809e+004 0.0000e+000 0.0000e+000
+# -Range: 0-200
+
+Al(g)
+ Al +3.0000 H+ +0.7500 O2 = + 1.0000 Al+++ + 1.5000 H2O
+ log_k 200.6258
+ -delta_H -1288.06 kJ/mol # Calculated enthalpy of reaction Al(g)
+# Enthalpy of formation: 330 kJ/mol
+ -analytic 9.6402e+000 -6.9301e-003 6.5270e+004 -1.0461e+001 1.1084e+003
+# -Range: 0-200
+
+Am(g)
+ Am +3.0000 H+ +0.7500 O2 = + 1.0000 Am+++ + 1.5000 H2O
+ log_k 211.7865
+ -delta_H -1320.16 kJ/mol # Calculated enthalpy of reaction Am(g)
+# Enthalpy of formation: 283.8 kJ/mol
+ -analytic -1.4236e+001 -8.7560e-003 6.8166e+004 0.0000e+000 0.0000e+000
+# -Range: 0-300
+
+AmF3(g)
+ AmF3 = + 1.0000 Am+++ + 3.0000 F-
+ log_k 49.8631
+ -delta_H -455.843 kJ/mol # Calculated enthalpy of reaction AmF3(g)
+# Enthalpy of formation: -1166.9 kJ/mol
+ -analytic -4.7209e+001 -3.6440e-002 2.2278e+004 1.3418e+001 3.7833e+002
+# -Range: 0-200
+
+Ar(g)
+ Ar = + 1.0000 Ar
+ log_k -2.8587
+ -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction Ar(g)
+# Enthalpy of formation: 0 kcal/mol
+ -analytic -7.4387e+000 7.8991e-003 0.0000e+000 0.0000e+000 1.9830e+005
+# -Range: 0-300
+
+B(g)
+ B +1.5000 H2O +0.7500 O2 = + 1.0000 B(OH)3
+ log_k 200.8430
+ -delta_H -1201.68 kJ/mol # Calculated enthalpy of reaction B(g)
+# Enthalpy of formation: 565 kJ/mol
+ -analytic 1.0834e+002 1.0606e-002 5.8150e+004 -4.2720e+001 9.8743e+002
+# -Range: 0-200
+
+BF3(g)
+ BF3 +3.0000 H2O = + 1.0000 B(OH)3 + 3.0000 F- + 3.0000 H+
+ log_k -2.9664
+ -delta_H -87.0627 kJ/mol # Calculated enthalpy of reaction BF3(g)
+# Enthalpy of formation: -1136 kJ/mol
+ -analytic 5.2848e+001 -2.4617e-002 -1.8159e+002 -1.9350e+001 -3.1018e+000
+# -Range: 0-200
+
+Be(g)
+ Be +2.0000 H+ +0.5000 O2 = + 1.0000 Be++ + 1.0000 H2O
+ log_k 361.9343
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Be(g)
+# Enthalpy of formation: 0 kcal/mol
+
+Br2(g)
+ Br2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Br- + 2.0000 H+
+ log_k -5.9979
+ -delta_H 5.85481 kJ/mol # Calculated enthalpy of reaction Br2(g)
+# Enthalpy of formation: 30.91 kJ/mol
+ -analytic -3.2403e+000 -1.7609e-002 -1.4941e+003 3.0300e+000 -2.5370e+001
+# -Range: 0-200
+
+C(g)
+ C +1.0000 H2O +1.0000 O2 = + 1.0000 H+ + 1.0000 HCO3-
+ log_k 181.7723
+ -delta_H -1108.64 kJ/mol # Calculated enthalpy of reaction C(g)
+# Enthalpy of formation: 716.68 kJ/mol
+ -analytic 1.0485e+002 1.7907e-003 5.2768e+004 -4.0661e+001 8.9605e+002
+# -Range: 0-200
+
+Ethylene(g)
+ Ethylene = + 1.0000 Ethylene
+ log_k -2.3236
+ -delta_H -16.4431 kJ/mol # Calculated enthalpy of reaction Ethylene(g)
+# Enthalpy of formation: 12.5 kcal/mol
+ -analytic -7.5368e+000 8.4676e-003 0.0000e+000 0.0000e+000 2.3971e+005
+# -Range: 0-300
+
+CH4(g)
+ CH4 = + 1.0000 CH4
+ log_k -2.8502
+ -delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g)
+# Enthalpy of formation: -17.88 kcal/mol
+ -analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005
+# -Range: 0-300
+
+CO(g)
+# CO +1.0000 H2O +0.5000 O2 = + 1.0000 H+ + 1.0000 HCO3-
+# log_k 38.6934
+# -analytic -6.1217e+001 -3.1388e-002 1.5283e+004 2.3433e+001 2.3850e+002
+# -Range: 0-300
+ CO = CO
+ log_k -3.0068
+ -delta_H -10.4349 kJ/mol # Calculated enthalpy of reaction CO(g)
+# Enthalpy of formation: -26.416 kcal/mol
+ -analytic -8.0849e+000 9.2114e-003 0.0000e+000 0.0000e+000 2.0813e+005
+# -Range: 0-300
+
+CO2(g)
+ CO2 +1.0000 H2O = + 1.0000 H+ + 1.0000 HCO3-
+ log_k -7.8136
+ -delta_H -10.5855 kJ/mol # Calculated enthalpy of reaction CO2(g)
+# Enthalpy of formation: -94.051 kcal/mol
+ -analytic -8.5938e+001 -3.0431e-002 2.0702e+003 3.2427e+001 3.2328e+001
+# -Range: 0-300
+
+Ca(g)
+ Ca +2.0000 H+ +0.5000 O2 = + 1.0000 Ca++ + 1.0000 H2O
+ log_k 165.0778
+ -delta_H -1000.65 kJ/mol # Calculated enthalpy of reaction Ca(g)
+# Enthalpy of formation: 177.8 kJ/mol
+ -analytic -7.3029e+000 -4.8208e-003 5.1822e+004 0.0000e+000 0.0000e+000
+# -Range: 0-200
+
+Cd(g)
+ Cd +2.0000 H+ +0.5000 O2 = + 1.0000 Cd++ + 1.0000 H2O
+ log_k 70.1363
+ -delta_H -467.469 kJ/mol # Calculated enthalpy of reaction Cd(g)
+# Enthalpy of formation: 111.8 kJ/mol
+ -analytic -9.8665e+000 -3.0921e-003 2.4126e+004 0.0000e+000 0.0000e+000
+# -Range: 0-200
+
+Cl2(g)
+ Cl2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Cl- + 2.0000 H+
+ log_k 3.0004
+ -delta_H -54.3878 kJ/mol # Calculated enthalpy of reaction Cl2(g)
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -1.9456e+001 -2.1491e-002 2.0652e+003 8.8629e+000 3.5076e+001
+# -Range: 0-200
+
+Cs(g)
+ Cs +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Cs+
+ log_k 81.2805
+ -delta_H -474.413 kJ/mol # Calculated enthalpy of reaction Cs(g)
+# Enthalpy of formation: 76.5 kJ/mol
+ -analytic 4.1676e+001 9.1952e-003 2.3401e+004 -1.6824e+001 3.9736e+002
+# -Range: 0-200
+
+Cu(g)
+ Cu +2.0000 H+ +0.5000 O2 = + 1.0000 Cu++ + 1.0000 H2O
+ log_k 83.6618
+ -delta_H -551.483 kJ/mol # Calculated enthalpy of reaction Cu(g)
+# Enthalpy of formation: 337.4 kJ/mol
+ -analytic -1.1249e+001 -2.7585e-003 2.8541e+004 0.0000e+000 0.0000e+000
+# -Range: 0-200
+
+F2(g)
+ F2 +1.0000 H2O = + 0.5000 O2 + 2.0000 F- + 2.0000 H+
+ log_k 55.7197
+ -delta_H -390.924 kJ/mol # Calculated enthalpy of reaction F2(g)
+# Enthalpy of formation: 0 kJ/mol
+ -analytic -3.2664e+001 -2.1035e-002 1.9974e+004 1.1174e+001 3.3920e+002
+# -Range: 0-200
+
+H2(g)
+# H2 +0.5000 O2 = + 1.0000 H2O
+# log_k 43.0016
+# -analytic -1.1609e+001 -3.7580e-003 1.5068e+004 2.4198e+000 -7.0997e+004
+# -Range: 0-300
+ H2 = H2
+ log_k -3.1050
+ -delta_H -4.184 kJ/mol # Calculated enthalpy of reaction H2(g)
+# Enthalpy of formation: 0 kcal/mol
+ -analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005
+# -Range: 0-300
+
+H2O(g)
+ H2O = + 1.0000 H2O
+ log_k 1.5854
+ -delta_H -43.4383 kJ/mol # Calculated enthalpy of reaction H2O(g)
+# Enthalpy of formation: -57.935 kcal/mol
+ -analytic -1.4782e+001 1.0752e-003 2.7519e+003 2.7548e+000 4.2945e+001
+# -Range: 0-300
+
+H2S(g)
+ H2S = + 1.0000 H+ + 1.0000 HS-
+ log_k -7.9759
+ -delta_H 4.5229 kJ/mol # Calculated enthalpy of reaction H2S(g)
+# Enthalpy of formation: -4.931 kcal/mol
+ -analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001
+# -Range: 0-300
+
+HBr(g)
+ HBr = + 1.0000 Br- + 1.0000 H+
+ log_k 8.8815
+ -delta_H -85.2134 kJ/mol # Calculated enthalpy of reaction HBr(g)
+# Enthalpy of formation: -36.29 kJ/mol
+ -analytic 8.1303e+000 -6.6641e-003 3.3951e+003 -3.4973e+000 5.7651e+001
+# -Range: 0-200
+
+HCl(g)
+ HCl = + 1.0000 Cl- + 1.0000 H+
+ log_k 6.3055
+ -delta_H -74.7697 kJ/mol # Calculated enthalpy of reaction HCl(g)
+# Enthalpy of formation: -92.31 kJ/mol
+ -analytic -2.8144e-001 -8.6776e-003 3.0668e+003 -4.5105e-001 5.2078e+001
+# -Range: 0-200
+
+HF(g)
+ HF = + 1.0000 F- + 1.0000 H+
+ log_k 1.1126
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g)
+# Enthalpy of formation: 619.234 kJ/mol
+ -analytic -8.5783e+000 -8.8440e-003 2.6279e+003 1.4180e+000 4.4628e+001
+# -Range: 0-200
+
+HI(g)
+ HI = + 1.0000 H+ + 1.0000 I-
+ log_k 9.3944
+ -delta_H -83.4024 kJ/mol # Calculated enthalpy of reaction HI(g)
+# Enthalpy of formation: 26.5 kJ/mol
+ -analytic 5.8250e-003 -8.7146e-003 3.5728e+003 0.0000e+000 0.0000e+000
+# -Range: 0-200
+
+He(g)
+ He = + 1.0000 He
+ log_k -3.4143
+ -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction He(g)
+# Enthalpy of formation: 0 kcal/mol
+ -analytic -1.3402e+001 4.6358e-003 1.8295e+002 2.8070e+000 9.3373e+004
+# -Range: 0-300
+
+Hf(g)
+ Hf +4.0000 H+ +1.0000 O2 = + 1.0000 Hf++++ + 2.0000 H2O
+ log_k 290.9782
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g)
+# Enthalpy of formation: 0 kJ/mol
+
+Hg(g)
+ Hg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hg++
+ log_k 19.7290
+ -delta_H -170.988 kJ/mol # Calculated enthalpy of reaction Hg(g)
+# Enthalpy of formation: 61.38 kJ/mol
+ -analytic -1.6232e+001 -3.2863e-003 8.9831e+003 2.7505e+000 1.5255e+002
+# -Range: 0-200
+
+I2(g)
+ I2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 I-
+ log_k -21.4231
+ -delta_H 103.547 kJ/mol # Calculated enthalpy of reaction I2(g)
+# Enthalpy of formation: 62.42 kJ/mol
+ -analytic -2.0271e+001 -2.1890e-002 -6.0267e+003 1.0339e+001 -1.0233e+002
+# -Range: 0-200
+
+K(g)
+ K +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 K+
+ log_k 81.5815
+ -delta_H -481.055 kJ/mol # Calculated enthalpy of reaction K(g)
+# Enthalpy of formation: 89 kJ/mol
+ -analytic 1.0278e+001 3.0700e-003 2.4729e+004 -5.0763e+000 4.1994e+002
+# -Range: 0-200
+
+Kr(g)
+ Kr = + 1.0000 Kr
+ log_k -2.6051
+ -delta_H -15.2716 kJ/mol # Calculated enthalpy of reaction Kr(g)
+# Enthalpy of formation: 0 kcal/mol
+ -analytic -2.1251e+001 4.8308e-003 4.2971e+002 5.3591e+000 2.2304e+005
+# -Range: 0-300
+
+Li(g)
+ Li +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Li+
+ log_k 94.9423
+ -delta_H -577.639 kJ/mol # Calculated enthalpy of reaction Li(g)
+# Enthalpy of formation: 159.3 kJ/mol
+ -analytic -2.5692e+001 -1.4385e-003 3.0936e+004 6.9899e+000 5.2535e+002
+# -Range: 0-200
+
+Mg(g)
+ Mg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mg++
+ log_k 142.2494
+ -delta_H -892.831 kJ/mol # Calculated enthalpy of reaction Mg(g)
+# Enthalpy of formation: 147.1 kJ/mol
+ -analytic -1.3470e+000 -7.7402e-004 4.5992e+004 -4.2207e+000 7.8101e+002
+# -Range: 0-200
+
+N2(g)
+# N2 +3.0000 H2O = + 1.5000 O2 + 2.0000 NH3
+# log_k -119.6473
+# -analytic 2.4168e+001 1.6489e-002 -3.6869e+004 -1.1181e+001 2.3178e+005
+# -Range: 0-300
+ N2 = N2
+ log_k -3.1864
+ -delta_H -10.4391 kJ/mol # Calculated enthalpy of reaction N2(g)
+# Enthalpy of formation: 0 kcal/mol
+ -analytic -7.6452e+000 7.9606e-003 0.0000e+000 0.0000e+000 1.8604e+005
+# -Range: 0-300
+NH3(g)
+ NH3 = + 1.0000 NH3
+ log_k 1.7966
+ -delta_H -35.2251 kJ/mol # Calculated enthalpy of reaction NH3(g)
+# Enthalpy of formation: -11.021 kcal/mol
+ -analytic -1.8758e+001 3.3670e-004 2.5113e+003 4.8619e+000 3.9192e+001
+# -Range: 0-300
+
+NO(g)
+ NO +0.5000 H2O +0.2500 O2 = + 1.0000 H+ + 1.0000 NO2-
+ log_k 0.7554
+ -delta_H -48.8884 kJ/mol # Calculated enthalpy of reaction NO(g)
+# Enthalpy of formation: 90.241 kJ/mol
+ -analytic 8.2147e+000 -1.2708e-001 -6.0593e+003 2.0504e+001 -9.4551e+001
+# -Range: 0-300
+
+NO2(g)
+ NO2 +0.5000 H2O +0.2500 O2 = + 1.0000 H+ + 1.0000 NO3-
+ log_k 8.3673
+ -delta_H -94.0124 kJ/mol # Calculated enthalpy of reaction NO2(g)
+# Enthalpy of formation: 33.154 kJ/mol
+ -analytic 9.4389e+001 -2.7511e-001 -1.6783e+004 2.1127e+001 -2.6191e+002
+# -Range: 0-300
+
+Na(g)
+ Na +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Na+
+ log_k 80.8640
+ -delta_H -487.685 kJ/mol # Calculated enthalpy of reaction Na(g)
+# Enthalpy of formation: 107.5 kJ/mol
+ -analytic -6.0156e+000 2.4712e-003 2.5682e+004 0.0000e+000 0.0000e+000
+# -Range: 0-200
+
+Ne(g)
+ Ne = + 1.0000 Ne
+ log_k -3.3462
+ -delta_H -3.64008 kJ/mol # Calculated enthalpy of reaction Ne(g)
+# Enthalpy of formation: 0 kcal/mol
+ -analytic -6.5169e+000 6.3991e-003 0.0000e+000 0.0000e+000 1.1271e+005
+# -Range: 0-300
+
+O2(g)
+ O2 = + 1.0000 O2
+ log_k -2.8983
+ -delta_H -12.1336 kJ/mol # Calculated enthalpy of reaction O2(g)
+# Enthalpy of formation: 0 kcal/mol
+ -analytic -7.5001e+000 7.8981e-003 0.0000e+000 0.0000e+000 2.0027e+005
+# -Range: 0-300
+
+Pb(g)
+ Pb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pb++
+ log_k 75.6090
+ -delta_H -474.051 kJ/mol # Calculated enthalpy of reaction Pb(g)
+# Enthalpy of formation: 195.2 kJ/mol
+ -analytic 2.5752e+001 2.1307e-003 2.3397e+004 -1.1825e+001 3.9730e+002
+# -Range: 0-200
+
+Rb(g)
+ Rb +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Rb+
+ log_k 80.4976
+ -delta_H -471.909 kJ/mol # Calculated enthalpy of reaction Rb(g)
+# Enthalpy of formation: 80.9 kJ/mol
+ -analytic 2.6839e+001 5.9775e-003 2.3720e+004 -1.1189e+001 4.0279e+002
+# -Range: 0-200
+
+Rn(g)
+ Rn = + 1.0000 Rn
+ log_k -2.0451
+ -delta_H -20.92 kJ/mol # Calculated enthalpy of reaction Rn(g)
+# Enthalpy of formation: 0 kcal/mol
+ -analytic -3.0258e+001 4.9893e-003 1.4118e+002 8.8798e+000 3.8095e+005
+# -Range: 0-300
+
+RuCl3(g)
+ RuCl3 = + 1.0000 Ru+++ + 3.0000 Cl-
+ log_k 41.5503
+ -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3(g)
+# Enthalpy of formation: 16.84 kJ/mol
+
+RuO3(g)
+ RuO3 +1.0000 H2O = + 1.0000 RuO4-- + 2.0000 H+
+ log_k 2.3859
+ -delta_H -100.369 kJ/mol # Calculated enthalpy of reaction RuO3(g)
+# Enthalpy of formation: -70.868 kJ/mol
+ -analytic 1.1106e+002 1.7191e-002 6.8526e+002 -4.6922e+001 1.1598e+001
+# -Range: 0-200
+
+S2(g)
+ S2 +2.0000 H2O = + 0.5000 SO4-- + 1.5000 HS- + 2.5000 H+
+ log_k -7.1449
+ -delta_H -35.656 kJ/mol # Calculated enthalpy of reaction S2(g)
+# Enthalpy of formation: 30.681 kcal/mol
+ -analytic -1.8815e+002 -7.7069e-002 4.8816e+003 7.5802e+001 7.6228e+001
+# -Range: 0-300
+
+SO2(g)
+ SO2 = SO2
+ log_k 0.1700
+ -delta_H 0 # Not possible to calculate enthalpy of reaction SO2(g)
+# Enthalpy of formation: 0 kcal/mol
+ -analytic -2.0205e+001 2.8861e-003 1.4862e+003 5.2958e+000 1.2721e+005
+# -Range: 0-300
+
+Si(g)
+ Si +1.0000 O2 = + 1.0000 SiO2
+ log_k 219.9509
+ -delta_H -1315.57 kJ/mol # Calculated enthalpy of reaction Si(g)
+# Enthalpy of formation: 450 kJ/mol
+ -analytic 4.1998e+002 8.0113e-002 5.4468e+004 -1.6433e+002 9.2480e+002
+# -Range: 0-200
+
+SiF4(g)
+ SiF4 +2.0000 H2O = + 1.0000 SiO2 + 4.0000 F- + 4.0000 H+
+ log_k -15.1931
+ -delta_H -32.4123 kJ/mol # Calculated enthalpy of reaction SiF4(g)
+# Enthalpy of formation: -1615 kJ/mol
+ -analytic 3.4941e+002 3.3668e-002 -1.2780e+004 -1.3410e+002 -2.1714e+002
+# -Range: 0-200
+
+Sn(g)
+ Sn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sn++
+ log_k 94.5019
+ -delta_H -589.758 kJ/mol # Calculated enthalpy of reaction Sn(g)
+# Enthalpy of formation: 301.2 kJ/mol
+ -analytic 1.4875e+001 -5.6877e-005 2.9728e+004 -8.1131e+000 5.0482e+002
+# -Range: 0-200
+
+Tc2O7(g)
+ Tc2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 TcO4-
+ log_k 21.3593
+ -delta_H -158.131 kJ/mol # Calculated enthalpy of reaction Tc2O7(g)
+# Enthalpy of formation: -988.569 kJ/mol
+ -analytic 7.4140e+001 1.5668e-002 5.6360e+003 -3.0860e+001 9.5682e+001
+# -Range: 0-200
+
+Th(g)
+ Th +4.0000 H+ +1.0000 O2 = + 1.0000 Th++++ + 2.0000 H2O
+ log_k 307.8413
+ -delta_H -1930.56 kJ/mol # Calculated enthalpy of reaction Th(g)
+# Enthalpy of formation: 602 kJ/mol
+ -analytic 1.8496e+001 2.7318e-003 9.8807e+004 -1.7332e+001 1.6779e+003
+# -Range: 0-200
+
+Ti(g)
+ Ti +2.0000 H2O +1.0000 O2 = + 1.0000 Ti(OH)4
+ log_k 224.3510
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(g)
+# Enthalpy of formation: 473 kJ/mol
+
+TiBr4(g)
+ TiBr4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Br- + 4.0000 H+
+ log_k 36.6695
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4(g)
+# Enthalpy of formation: -549.339 kJ/mol
+
+TiCl4(g)
+ TiCl4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Cl- + 4.0000 H+
+ log_k 28.0518
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl4(g)
+# Enthalpy of formation: -763.2 kJ/mol
+
+TiO(g)
+ TiO +2.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4
+ log_k 145.5711
+ -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(g)
+# Enthalpy of formation: 17.144 kJ/mol
+
+U(g)
+ U +2.0000 H+ +1.5000 O2 = + 1.0000 H2O + 1.0000 UO2++
+ log_k 298.3441
+ -delta_H -1819.64 kJ/mol # Calculated enthalpy of reaction U(g)
+# Enthalpy of formation: 533 kJ/mol
+ -analytic 3.7536e+001 -6.3804e-003 9.2048e+004 -1.8614e+001 1.4363e+003
+# -Range: 0-300
+
+U2Cl10(g)
+ U2Cl10 +4.0000 H2O = + 2.0000 UO2+ + 8.0000 H+ + 10.0000 Cl-
+ log_k 82.7621
+ -delta_H -609.798 kJ/mol # Calculated enthalpy of reaction U2Cl10(g)
+# Enthalpy of formation: -1967.9 kJ/mol
+ -analytic -7.5513e+002 -3.0070e-001 4.5824e+004 3.1267e+002 7.1526e+002
+# -Range: 0-300
+
+U2Cl8(g)
+ U2Cl8 = + 2.0000 U++++ + 8.0000 Cl-
+ log_k 82.4059
+ -delta_H -769.437 kJ/mol # Calculated enthalpy of reaction U2Cl8(g)
+# Enthalpy of formation: -1749.6 kJ/mol
+ -analytic -7.4441e+002 -2.6943e-001 5.4358e+004 2.9287e+002 8.4843e+002
+# -Range: 0-300
+
+U2F10(g)
+ U2F10 +4.0000 H2O = + 2.0000 UO2+ + 8.0000 H+ + 10.0000 F-
+ log_k -12.2888
+ -delta_H -239.377 kJ/mol # Calculated enthalpy of reaction U2F10(g)
+# Enthalpy of formation: -4021 kJ/mol
+ -analytic -9.1542e+002 -3.2040e-001 3.1047e+004 3.6143e+002 4.8473e+002
+# -Range: 0-300
+
+UBr(g)
+ UBr +1.0000 O2 = + 1.0000 Br- + 1.0000 UO2+
+ log_k 224.8412
+ -delta_H -1381.5 kJ/mol # Calculated enthalpy of reaction UBr(g)
+# Enthalpy of formation: 247 kJ/mol
+ -analytic -3.1193e+002 -6.3059e-002 8.7633e+004 1.1032e+002 -1.0104e+006
+# -Range: 0-300
+
+UBr2(g)
+ UBr2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 Br-
+ log_k 192.6278
+ -delta_H -1218.87 kJ/mol # Calculated enthalpy of reaction UBr2(g)
+# Enthalpy of formation: -31 kJ/mol
+ -analytic -1.2277e+002 -6.4613e-002 6.4196e+004 4.8209e+001 1.0018e+003
+# -Range: 0-300
+
+UBr3(g)
+ UBr3 = + 1.0000 U+++ + 3.0000 Br-
+ log_k 67.8918
+ -delta_H -489.61 kJ/mol # Calculated enthalpy of reaction UBr3(g)
+# Enthalpy of formation: -364 kJ/mol
+ -analytic -2.5784e+002 -9.7583e-002 3.0225e+004 1.0240e+002 4.7171e+002
+# -Range: 0-300
+
+UBr4(g)
+ UBr4 = + 1.0000 U++++ + 4.0000 Br-
+ log_k 54.2926
+ -delta_H -467.113 kJ/mol # Calculated enthalpy of reaction UBr4(g)
+# Enthalpy of formation: -610.1 kJ/mol
+ -analytic -3.5205e+002 -1.2867e-001 3.0898e+004 1.3781e+002 4.8223e+002
+# -Range: 0-300
+
+UBr5(g)
+ UBr5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Br-
+ log_k 61.4272
+ -delta_H -423.222 kJ/mol # Calculated enthalpy of reaction UBr5(g)
+# Enthalpy of formation: -637.745 kJ/mol
+ -analytic -3.4693e+002 -1.4298e-001 2.8151e+004 1.4406e+002 4.3938e+002
+# -Range: 0-300
+
+UCl(g)
+ UCl +1.0000 O2 = + 1.0000 Cl- + 1.0000 UO2+
+ log_k 221.7887
+ -delta_H -1368.27 kJ/mol # Calculated enthalpy of reaction UCl(g)
+# Enthalpy of formation: 188.2 kJ/mol
+ -analytic -4.1941e+001 -2.7879e-002 7.0800e+004 1.3954e+001 1.1048e+003
+# -Range: 0-300
+
+UCl2(g)
+ UCl2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 Cl-
+ log_k 183.7912
+ -delta_H -1178.03 kJ/mol # Calculated enthalpy of reaction UCl2(g)
+# Enthalpy of formation: -163 kJ/mol
+ -analytic -1.3677e+002 -6.7829e-002 6.2413e+004 5.3100e+001 9.7394e+002
+# -Range: 0-300
+
+UCl3(g)
+ UCl3 = + 1.0000 U+++ + 3.0000 Cl-
+ log_k 58.6335
+ -delta_H -453.239 kJ/mol # Calculated enthalpy of reaction UCl3(g)
+# Enthalpy of formation: -537.1 kJ/mol
+ -analytic -2.7942e+002 -1.0243e-001 2.8859e+004 1.0982e+002 4.5040e+002
+# -Range: 0-300
+
+UCl4(g)
+ UCl4 = + 1.0000 U++++ + 4.0000 Cl-
+ log_k 46.3988
+ -delta_H -441.419 kJ/mol # Calculated enthalpy of reaction UCl4(g)
+# Enthalpy of formation: -818.1 kJ/mol
+ -analytic -3.7971e+002 -1.3504e-001 3.0243e+004 1.4746e+002 4.7202e+002
+# -Range: 0-300
+
+UCl5(g)
+ UCl5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Cl-
+ log_k 54.5311
+ -delta_H -406.349 kJ/mol # Calculated enthalpy of reaction UCl5(g)
+# Enthalpy of formation: -882.5 kJ/mol
+ -analytic -3.8234e+002 -1.5109e-001 2.8170e+004 1.5654e+002 4.3968e+002
+# -Range: 0-300
+
+UCl6(g)
+ UCl6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 Cl-
+ log_k 63.4791
+ -delta_H -462.301 kJ/mol # Calculated enthalpy of reaction UCl6(g)
+# Enthalpy of formation: -987.5 kJ/mol
+ -analytic -4.7128e+002 -1.9133e-001 3.2528e+004 1.9503e+002 5.0771e+002
+# -Range: 0-300
+
+UF(g)
+ UF +1.0000 O2 = + 1.0000 F- + 1.0000 UO2+
+ log_k 206.2684
+ -delta_H -1296.34 kJ/mol # Calculated enthalpy of reaction UF(g)
+# Enthalpy of formation: -52 kJ/mol
+ -analytic -6.1248e+001 -3.0360e-002 6.7619e+004 2.0095e+001 1.0551e+003
+# -Range: 0-300
+
+UF2(g)
+ UF2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 F-
+ log_k 172.3563
+ -delta_H -1147.56 kJ/mol # Calculated enthalpy of reaction UF2(g)
+# Enthalpy of formation: -530 kJ/mol
+ -analytic -4.3462e+002 -1.0881e-001 7.6778e+004 1.5835e+002 -8.8536e+005
+# -Range: 0-300
+
+UF3(g)
+ UF3 = + 1.0000 U+++ + 3.0000 F-
+ log_k 47.2334
+ -delta_H -440.943 kJ/mol # Calculated enthalpy of reaction UF3(g)
+# Enthalpy of formation: -1054.2 kJ/mol
+ -analytic -3.3058e+002 -1.0866e-001 2.9694e+004 1.2551e+002 4.6344e+002
+# -Range: 0-300
+
+UF4(g)
+ UF4 = + 1.0000 U++++ + 4.0000 F-
+ log_k 14.5980
+ -delta_H -331.39 kJ/mol # Calculated enthalpy of reaction UF4(g)
+# Enthalpy of formation: -1601.2 kJ/mol
+ -analytic -4.4692e+002 -1.4314e-001 2.6427e+004 1.6791e+002 4.1250e+002
+# -Range: 0-300
+
+UF5(g)
+ UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F-
+ log_k 6.3801
+ -delta_H -220.188 kJ/mol # Calculated enthalpy of reaction UF5(g)
+# Enthalpy of formation: -1910 kJ/mol
+ -analytic -4.6981e+002 -1.6177e-001 2.0986e+004 1.8345e+002 3.2760e+002
+# -Range: 0-300
+
+UF6(g)
+ UF6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 F-
+ log_k 18.2536
+ -delta_H -310.809 kJ/mol # Calculated enthalpy of reaction UF6(g)
+# Enthalpy of formation: -2148.6 kJ/mol
+ -analytic -5.7661e+002 -2.0409e-001 2.7680e+004 2.2743e+002 4.3209e+002
+# -Range: 0-300
+
+UI(g)
+ UI +1.0000 O2 = + 1.0000 I- + 1.0000 UO2+
+ log_k 230.8161
+ -delta_H -1410.9 kJ/mol # Calculated enthalpy of reaction UI(g)
+# Enthalpy of formation: 341 kJ/mol
+ -analytic -3.5819e+001 -2.6631e-002 7.2899e+004 1.2133e+001 1.1375e+003
+# -Range: 0-300
+
+UI2(g)
+ UI2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 I-
+ log_k 194.5395
+ -delta_H -1220.67 kJ/mol # Calculated enthalpy of reaction UI2(g)
+# Enthalpy of formation: 100 kJ/mol
+ -analytic -3.3543e+002 -9.5116e-002 7.6218e+004 1.2543e+002 -6.8683e+005
+# -Range: 0-300
+
+UI3(g)
+ UI3 = + 1.0000 U+++ + 3.0000 I-
+ log_k 75.6033
+ -delta_H -519.807 kJ/mol # Calculated enthalpy of reaction UI3(g)
+# Enthalpy of formation: -140 kJ/mol
+ -analytic -2.6095e+002 -9.8782e-002 3.1972e+004 1.0456e+002 4.9897e+002
+# -Range: 0-300
+
+UI4(g)
+ UI4 = + 1.0000 U++++ + 4.0000 I-
+ log_k 64.3272
+ -delta_H -510.01 kJ/mol # Calculated enthalpy of reaction UI4(g)
+# Enthalpy of formation: -308.8 kJ/mol
+ -analytic -3.5645e+002 -1.3022e-001 3.3347e+004 1.4051e+002 5.2046e+002
+# -Range: 0-300
+
+UO(g)
+ UO +2.0000 H+ +1.0000 O2 = + 1.0000 H2O + 1.0000 UO2++
+ log_k 211.6585
+ -delta_H -1323.2 kJ/mol # Calculated enthalpy of reaction UO(g)
+# Enthalpy of formation: 30.5 kJ/mol
+ -analytic -1.8007e+002 -3.1985e-002 7.8469e+004 5.8892e+001 -6.8071e+005
+# -Range: 0-300
+
+UO2(g)
+ UO2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 UO2++
+ log_k 125.6027
+ -delta_H -820.972 kJ/mol # Calculated enthalpy of reaction UO2(g)
+# Enthalpy of formation: -477.8 kJ/mol
+ -analytic -5.2789e+000 -3.5754e-003 4.2074e+004 -3.7117e+000 6.5653e+002
+# -Range: 0-300
+
+UO2Cl2(g)
+ UO2Cl2 = + 1.0000 UO2++ + 2.0000 Cl-
+ log_k 47.9630
+ -delta_H -381.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2(g)
+# Enthalpy of formation: -971.6 kJ/mol
+ -analytic -1.8035e+002 -6.5574e-002 2.3064e+004 6.8894e+001 3.5994e+002
+# -Range: 0-300
+
+UO2F2(g)
+ UO2F2 = + 1.0000 UO2++ + 2.0000 F-
+ log_k 34.6675
+ -delta_H -337.195 kJ/mol # Calculated enthalpy of reaction UO2F2(g)
+# Enthalpy of formation: -1352.5 kJ/mol
+ -analytic -2.1498e+002 -6.9882e-002 2.1774e+004 7.9780e+001 3.3983e+002
+# -Range: 0-300
+
+UO3(g)
+ UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++
+ log_k 70.9480
+ -delta_H -505.638 kJ/mol # Calculated enthalpy of reaction UO3(g)
+# Enthalpy of formation: -799.2 kJ/mol
+ -analytic -3.2820e+001 -2.6807e-003 2.6914e+004 5.7767e+000 4.1997e+002
+# -Range: 0-300
+
+UOF4(g)
+ UOF4 +1.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 4.0000 F-
+ log_k 24.2848
+ -delta_H -312.552 kJ/mol # Calculated enthalpy of reaction UOF4(g)
+# Enthalpy of formation: -1762 kJ/mol
+ -analytic -3.9592e+002 -1.3699e-001 2.4127e+004 1.5359e+002 3.7660e+002
+# -Range: 0-300
+
+Xe(g)
+ Xe = + 1.0000 Xe
+ log_k -2.3640
+ -delta_H -18.8698 kJ/mol # Calculated enthalpy of reaction Xe(g)
+# Enthalpy of formation: 0 kcal/mol
+ -analytic -2.0636e+001 5.1389e-003 2.0490e+002 5.1913e+000 2.8556e+005
+# -Range: 0-300
+
+Zn(g)
+ Zn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zn++
+ log_k 85.4140
+ -delta_H -563.557 kJ/mol # Calculated enthalpy of reaction Zn(g)
+# Enthalpy of formation: 130.4 kJ/mol
+ -analytic -1.0898e+001 -3.9871e-003 2.9068e+004 0.0000e+000 0.0000e+000
+# -Range: 0-200
+
+Zr(g)
+ Zr +4.0000 H+ +1.0000 O2 = + 1.0000 Zr++++ + 2.0000 H2O
+ log_k 277.1324
+ -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(g)
+# Enthalpy of formation: 608.948 kJ/mol
+
+ZrF4(g)
+ ZrF4 = + 1.0000 Zr++++ + 4.0000 F-
+ log_k 142.9515
+ -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(g)
+# Enthalpy of formation: -858.24 kJ/mol
+
+EXCHANGE_MASTER_SPECIES
+ X X-
+EXCHANGE_SPECIES
+ X- = X-
+ log_k 0.0
+
+ Na+ + X- = NaX
+ log_k 0.0
+ -llnl_gamma 4.0
+
+ K+ + X- = KX
+ log_k 0.7
+ -llnl_gamma 3.0
+ delta_h -4.3 # Jardine & Sparks, 1984
+
+ Li+ + X- = LiX
+ log_k -0.08
+ -llnl_gamma 6.0
+ delta_h 1.4 # Merriam & Thomas, 1956
+
+ NH4+ + X- = NH4X
+ log_k 0.6
+ -llnl_gamma 2.5
+ delta_h -2.4 # Laudelout et al., 1968
+
+ Ca+2 + 2X- = CaX2
+ log_k 0.8
+ -llnl_gamma 6.0
+ delta_h 7.2 # Van Bladel & Gheyl, 1980
+
+ Mg+2 + 2X- = MgX2
+ log_k 0.6
+ -llnl_gamma 8.0
+ delta_h 7.4 # Laudelout et al., 1968
+
+ Sr+2 + 2X- = SrX2
+ log_k 0.91
+ -llnl_gamma 5.0
+ delta_h 5.5 # Laudelout et al., 1968
+
+ Ba+2 + 2X- = BaX2
+ log_k 0.91
+ -llnl_gamma 5.0
+ delta_h 4.5 # Laudelout et al., 1968
+
+ Mn+2 + 2X- = MnX2
+ log_k 0.52
+ -llnl_gamma 6.0
+
+ Fe+2 + 2X- = FeX2
+ log_k 0.44
+ -llnl_gamma 6.0
+
+ Cu+2 + 2X- = CuX2
+ log_k 0.6
+ -llnl_gamma 6.0
+
+ Zn+2 + 2X- = ZnX2
+ log_k 0.8
+ -llnl_gamma 6.0
+
+ Cd+2 + 2X- = CdX2
+ log_k 0.8
+ -llnl_gamma 5.0
+
+ Pb+2 + 2X- = PbX2
+ log_k 1.05
+ -llnl_gamma 4.5
+
+ Al+3 + 3X- = AlX3
+ log_k 0.41
+ -llnl_gamma 9.0
+
+ AlOH+2 + 2X- = AlOHX2
+ log_k 0.89
+ -llnl_gamma 4.5
+
+SURFACE_MASTER_SPECIES
+ Hfo_s Hfo_sOH
+ Hfo_w Hfo_wOH
+SURFACE_SPECIES
+# All surface data from
+# Dzombak and Morel, 1990
+#
+#
+# Acid-base data from table 5.7
+#
+# strong binding site--Hfo_s,
+
+ Hfo_sOH = Hfo_sOH
+ log_k 0.0
+
+ Hfo_sOH + H+ = Hfo_sOH2+
+ log_k 7.29 # = pKa1,int
+
+ Hfo_sOH = Hfo_sO- + H+
+ log_k -8.93 # = -pKa2,int
+
+# weak binding site--Hfo_w
+
+ Hfo_wOH = Hfo_wOH
+ log_k 0.0
+
+ Hfo_wOH + H+ = Hfo_wOH2+
+ log_k 7.29 # = pKa1,int
+
+ Hfo_wOH = Hfo_wO- + H+
+ log_k -8.93 # = -pKa2,int
+
+###############################################
+# CATIONS #
+###############################################
+#
+# Cations from table 10.1 or 10.5
+#
+# Calcium
+ Hfo_sOH + Ca+2 = Hfo_sOHCa+2
+ log_k 4.97
+
+ Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+
+ log_k -5.85
+# Strontium
+ Hfo_sOH + Sr+2 = Hfo_sOHSr+2
+ log_k 5.01
+
+ Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+
+ log_k -6.58
+
+ Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+
+ log_k -17.60
+# Barium
+ Hfo_sOH + Ba+2 = Hfo_sOHBa+2
+ log_k 5.46
+
+ Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+
+ log_k -7.2 # table 10.5
+#
+# Cations from table 10.2
+#
+# Cadmium
+ Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+
+ log_k 0.47
+
+ Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+
+ log_k -2.91
+# Zinc
+ Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+
+ log_k 0.99
+
+ Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+
+ log_k -1.99
+# Copper
+ Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+
+ log_k 2.89
+
+ Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+
+ log_k 0.6 # table 10.5
+# Lead
+ Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+
+ log_k 4.65
+
+ Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+
+ log_k 0.3 # table 10.5
+#
+# Derived constants table 10.5
+#
+# Magnesium
+ Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+
+ log_k -4.6
+# Manganese
+ Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+
+ log_k -0.4 # table 10.5
+
+ Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+
+ log_k -3.5 # table 10.5
+# Iron
+ Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+
+ log_k 0.7 # LFER using table 10.5
+
+ Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+
+ log_k -2.5 # LFER using table 10.5
+
+###############################################
+# ANIONS #
+###############################################
+#
+# Anions from table 10.6
+#
+# Phosphate
+ Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O
+ log_k 31.29
+
+ Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O
+ log_k 25.39
+
+ Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O
+ log_k 17.72
+#
+# Anions from table 10.7
+#
+# Borate
+ Hfo_wOH + B(OH)3 = Hfo_wH2BO3 + H2O
+ log_k 0.62
+#
+# Anions from table 10.8
+#
+# Sulfate
+ Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O
+ log_k 7.78
+
+ Hfo_wOH + SO4-2 = Hfo_wOHSO4-2
+ log_k 0.79
+#
+# Derived constants table 10.10
+#
+ Hfo_wOH + F- + H+ = Hfo_wF + H2O
+ log_k 8.7
+
+ Hfo_wOH + F- = Hfo_wOHF-
+ log_k 1.6
+#
+# Carbonate: Van Geen et al., 1994 reoptimized for HFO
+# 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L
+#
+# Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O
+# log_k 12.56
+#
+# Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
+# log_k 20.62
+
+# 9/19/96
+# Added analytical expression for H2S, NH3, KSO4.
+# Added species CaHSO4+.
+# Added delta H for Goethite.
+
+RATES
+
+###########
+#K-feldspar
+###########
+#
+# Sverdrup, H.U., 1990, The kinetics of base cation release due to
+# chemical weathering: Lund University Press, Lund, 246 p.
+#
+# Example of KINETICS data block for K-feldspar rate:
+# KINETICS 1
+# K-feldspar
+# -m0 2.16 # 10% K-fsp, 0.1 mm cubes
+# -m 1.94
+# -parms 1.36e4 0.1
+
+K-feldspar
+ -start
+ 1 rem specific rate from Sverdrup, 1990, in kmol/m2/s
+ 2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw)
+ 3 rem parm(2) = corrects for field rate relative to lab rate
+ 4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298)
+
+ 10 dif_temp = 1/TK - 1/298
+ 20 pk_H = 12.5 + 3134 * dif_temp
+ 30 pk_w = 15.3 + 1838 * dif_temp
+ 40 pk_OH = 14.2 + 3134 * dif_temp
+ 50 pk_CO2 = 14.6 + 1677 * dif_temp
+ #60 pk_org = 13.9 + 1254 * dif_temp # rate increase with DOC
+ 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3
+ 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6
+ #72 rate = rate + 10^-pk_org * TOT("Doc")^0.4
+ 80 moles = parm(1) * parm(2) * rate * (1 - SR("K-feldspar")) * time
+ 81 rem decrease rate on precipitation
+ 90 if SR("K-feldspar") > 1 then moles = moles * 0.1
+ 100 save moles
+ -end
+
+###########
+#Albite
+###########
+#
+# Sverdrup, H.U., 1990, The kinetics of base cation release due to
+# chemical weathering: Lund University Press, Lund, 246 p.
+#
+# Example of KINETICS data block for Albite rate:
+# KINETICS 1
+# Albite
+# -m0 0.43 # 2% Albite, 0.1 mm cubes
+# -parms 2.72e3 0.1
+
+Albite
+ -start
+ 1 rem specific rate from Sverdrup, 1990, in kmol/m2/s
+ 2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw)
+ 3 rem parm(2) = corrects for field rate relative to lab rate
+ 4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298)
+
+ 10 dif_temp = 1/TK - 1/298
+ 20 pk_H = 12.5 + 3359 * dif_temp
+ 30 pk_w = 14.8 + 2648 * dif_temp
+ 40 pk_OH = 13.7 + 3359 * dif_temp
+ #41 rem ^12.9 in Sverdrup, but larger than for oligoclase...
+ 50 pk_CO2 = 14.0 + 1677 * dif_temp
+ #60 pk_org = 12.5 + 1254 * dif_temp # ...rate increase for DOC
+ 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3
+ 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6
+ #72 rate = rate + 10^-pk_org * TOT("Doc")^0.4
+ 80 moles = parm(1) * parm(2) * rate * (1 - SR("Albite")) * time
+ 81 rem decrease rate on precipitation
+ 90 if SR("Albite") > 1 then moles = moles * 0.1
+ 100 save moles
+ -end
+
+########
+#Calcite
+########
+#
+# Plummer, L.N., Wigley, T.M.L., and Parkhurst, D.L., 1978,
+# American Journal of Science, v. 278, p. 179-216.
+#
+# Example of KINETICS data block for calcite rate:
+#
+# KINETICS 1
+# Calcite
+# -tol 1e-8
+# -m0 3.e-3
+# -m 3.e-3
+# -parms 5.0 0.6
+Calcite
+ -start
+ 1 rem Modified from Plummer and others, 1978
+ 2 rem parm(1) = A/V, 1/m parm(2) = exponent for m/m0
+
+ 10 si_cc = si("Calcite")
+ 20 if (m <= 0 and si_cc < 0) then goto 200
+ 30 k1 = 10^(0.198 - 444.0 / (273.16 + tc) )
+ 40 k2 = 10^(2.84 - 2177.0 / (273.16 + tc) )
+ 50 if tc <= 25 then k3 = 10^(-5.86 - 317.0 / (273.16 + tc) )
+ 60 if tc > 25 then k3 = 10^(-1.1 - 1737.0 / (273.16 + tc) )
+ 70 t = 1
+ 80 if m0 > 0 then t = m/m0
+ 90 if t = 0 then t = 1
+ 100 moles = parm(1) * (t)^parm(2)
+ 110 moles = moles * (k1 * act("H+") + k2 * act("CO2") + k3 * act("H2O"))
+ 120 moles = moles * (1 - 10^(2/3*si_cc))
+ 130 moles = moles * time
+ 140 if (moles > m) then moles = m
+ 150 if (moles >= 0) then goto 200
+ 160 temp = tot("Ca")
+ 170 mc = tot("C(4)")
+ 180 if mc < temp then temp = mc
+ 190 if -moles > temp then moles = -temp
+ 200 save moles
+ -end
+
+#######
+#Pyrite
+#######
+#
+# Williamson, M.A. and Rimstidt, J.D., 1994,
+# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454.
+#
+# Example of KINETICS data block for pyrite rate:
+# KINETICS 1
+# Pyrite
+# -tol 1e-8
+# -m0 5.e-4
+# -m 5.e-4
+# -parms 2.0 0.67 .5 -0.11
+Pyrite
+ -start
+ 1 rem Williamson and Rimstidt, 1994
+ 2 rem parm(1) = log10(A/V, 1/dm) parm(2) = exp for (m/m0)
+ 3 rem parm(3) = exp for O2 parm(4) = exp for H+
+
+ 10 if (m <= 0) then goto 200
+ 20 if (si("Pyrite") >= 0) then goto 200
+ 20 rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0)
+ 30 moles = 10^rate * time
+ 40 if (moles > m) then moles = m
+ 200 save moles
+ -end
+
+##########
+#Organic_C
+##########
+#
+# Example of KINETICS data block for Organic_C rate:
+# KINETICS 1
+# Organic_C
+# -tol 1e-8
+# # m in mol/kgw
+# -m0 5e-3
+# -m 5e-3
+Organic_C
+ -start
+ 1 rem Additive Monod kinetics
+ 2 rem Electron acceptors: O2, NO3, and SO4
+
+ 10 if (m <= 0) then goto 200
+ 20 mO2 = mol("O2")
+ 30 mNO3 = tot("N(5)")
+ 40 mSO4 = tot("S(6)")
+ 50 rate = 1.57e-9*mO2/(2.94e-4 + mO2) + 1.67e-11*mNO3/(1.55e-4 + mNO3)
+ 60 rate = rate + 1.e-13*mSO4/(1.e-4 + mSO4)
+ 70 moles = rate * m * (m/m0) * time
+ 80 if (moles > m) then moles = m
+ 200 save moles
+ -end
+
+###########
+#Pyrolusite
+###########
+#
+# Postma, D. and Appelo, C.A.J., 2000, GCA 64, in press
+#
+# Example of KINETICS data block for Pyrolusite
+# KINETICS 1-12
+# Pyrolusite
+# -tol 1.e-7
+# -m0 0.1
+# -m 0.1
+Pyrolusite
+ -start
+ 5 if (m <= 0.0) then goto 200
+ 7 sr_pl = sr("Pyrolusite")
+ 9 if abs(1 - sr_pl) < 0.1 then goto 200
+ 10 if (sr_pl > 1.0) then goto 100
+ #20 rem initially 1 mol Fe+2 = 0.5 mol pyrolusite. k*A/V = 1/time (3 cells)
+ #22 rem time (3 cells) = 1.432e4. 1/time = 6.98e-5
+ 30 Fe_t = tot("Fe(2)")
+ 32 if Fe_t < 1.e-8 then goto 200
+ 40 moles = 6.98e-5 * Fe_t * (m/m0)^0.67 * time * (1 - sr_pl)
+ 50 if moles > Fe_t / 2 then moles = Fe_t / 2
+ 70 if moles > m then moles = m
+ 90 goto 200
+ 100 Mn_t = tot("Mn")
+ 110 moles = 2e-3 * 6.98e-5 * (1-sr_pl) * time
+ 120 if moles <= -Mn_t then moles = -Mn_t
+ 200 save moles
+ -end
+END
diff --git a/web/content/docs/benchmarks/reactive-transport/calcite.pandoc b/web/content/docs/benchmarks/reactive-transport/calcite.pandoc
new file mode 100644
index 0000000000000000000000000000000000000000..81dd7e48bf9050cd01c5dd99184c767785926c96
--- /dev/null
+++ b/web/content/docs/benchmarks/reactive-transport/calcite.pandoc
@@ -0,0 +1,47 @@
++++
+author = "Vanessa Montoya"
+weight = 142
+project = "Parabolic/ReactiveTransport/calcite/"
+date = "2017-09-07T14:41:09+01:00"
+title = "Advective flow and precipitation/dissolution equilibrium reactions"
+
+[menu]
+ [menu.benchmarks]
+ parent = "Reactive transport"
+
++++
+
+{{< data-link >}}
+
+
+## Overview
+
+This benchmark was originally described in Kolditz et al. (2012) as a reactive transport benchmark including precipitation and dissolution reactions along a saturated column of calcite which is fluxed with a diluted solution of MgCl2. Three different codes (OGS.5-ChemApp, OGS.5-iPHREEQC and OGS.5-GEMS) were used in that exercise.
+Kolditz et al. (2012) considered that all reactions occurred at thermodynamic equilibrium. Later on, in He et al. (2015) and Jang et al. (2018), the incorporation of kinetic rates for reaction precipitations in OGS.5-iPHREEQC was investigated and compared with the modelling results obtained with OGS.5-ChemApp and PHREEQC.
+Very briefly, the studied system consists on a column of 0.5 m, initially containing crushed calcite (CaCO3(s)), which is continuously fluxed with a 1 millimolar (mmol/L) magnesium chloride (MgCl2) solution at pH = 7 and 25°C during 350 min (~ 5.8h) at a constant flow rate of 0.18 L/min.
+Previous to the experiment, the column had been packed giving a mean bulk density and porosity of 1.80 Kg/L and 0.32, respectively. The column was saturated and equilibrated by injecting pure water giving a saturated solution with respect calcite and pH = 9.9.
+
+
+## Model setup
+
+The operator-splitting (OS) model formulation (Strang, 1968) with a sequential non-iterative approach (SNIA) has been used to implement the reactive component transport processes in saturated porous media illustrated in this benchmark. In a ï¬rst step, the mass balance equations describing each component transport present in the fluid is solved according to
+
+
+### Model results
+
+A comparison of the numerical data is shown in the figure below. The numerical results of OGS-6 coincide with those of OGS-5.
+
+{{< img src="../gif/elder.gif" title="Results for numerical (OGS-5 - green, OGS-6 - white) results together with concentration distribution in the domain and mesh resolution for different time steps.">}}
+
+{{< data-link >}}
+
+
+## Literature
+
+He, W., Beyer, C., Fleckenstein, J.H., Jang, E., Kolditz, O., Naumov, D., Kalbacher, T., 2015. A parallelization scheme to simulate reactive transport in the subsurface environment with OGS#IPhreeqc 5.5.7-3.1.2. Geosci. Model Dev. 8 (10), 3333 - 3348
+
+Hummel,W., Berner, U., Curti, E., Thoenen, T., Pearson, F.J., 2002. Nagra/PSI Chemical Thermodynamic Data Base Version 01/01 (Nagra/PSI TDB 01/01) NAPSI_290502.DAT. NAGRA Technical Report 02-16, Wettingen, Switzerland.
+
+Jang, E., Boog, J., He, W., Kalbacher, T., 2018. OpenGeoSys Tutorial. Computational hydrology III: OGS#IPhreeqc coupled reactive transport modeling SpringerBriefs in Earth System Sciences. Springer International Publishing, Cham, 103 pp.
+
+Kolditz, O., Görke, U.-J., Shao, H., Wang, W., 2012. Thermo-Hydro-Mechanical-Chemical Processes in Porous Media: Benchmarks and Examples, Lecture notes in computational science and engineering. Springer. ISBN: 3642271766.