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Calculating pKa values accurately involves solvation and desolvation energy assessments, indicating precise thermodynamic evaluations are crucial.
Calculating reaction constants, in the correct physical way, requires accurate thermodynamic calculations involving solvation/desolvation energies at high levels of theory, because free energy deviations lower than 1 kcal/mol lead to reaction constant values off by an order of magnitude.
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Joaquin Barroso (2025) studied this question.
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