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logK-files: Reaction soichiometry

In DATABASE the logK-files contain contain the stoichiometry for each reaction after the logK° value and the data on temperature effects. There are two possible ways of entering the reaction stoichiometry:

1. Six reactants and H⁺
2. Flexible number of reactants

• How to enter names and numbers in databases.

Six reactants and H⁺

This input method is kept for backwards compatibility with previous versions of the software. The stoichiometry of the reaction is given as six component names and their coefficients. This is followed by the number of H⁺ ions (protons) involved in the reaction (can be negative). Examples:

Fe(NTA)OH-;13.33;;;Fe 3+;1;H+;-1;NTA 3-;1;H2O;1;;;;;-1;SmithMart
CaCO3(cr);8.48;9.62;;Ca 2+;1;;;CO3 2-;1;;;;;;;0;Wateq4F / calcite
HCO3-;10.329;analytic;250;107.8871;0.03252849;-5151.79;-38.92561;563713.9;;CO3 2-;1;H+;1;;;;;;;;;1;

Flexible number of reactants

The number of reactants is given, followed by the name and coefficient of each reactant. Examples:

Fe(NTA)OH-;13.33;;;4;Fe 3+;1;H+;-1;NTA 3-;1;H2O;1;SmithMart
CaCO3(cr);8.48;9.62;;2;Ca 2+;1;CO3 2-;1;;Wateq4F / calcite
HCO3-;10.329;analytic;250;107.8871;0.03252849;-5151.79;-38.92561;563713.9;;2;CO3 2-;1;H+;1

 logK-files