Standard state free energies, not pKas, are ideal for describing small molecule protonation and tautomeric states
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DOI: 10.1007/s10822-020-00280-7
Abstract: The pKa is the standard measure used to describe the aqueous proton affinity of a compound, indicating the proton concentration (pH) at which two protonation states (e.g. A− and AH) have equal free energy. However,… read more here.
Keywords: molecule; free energies; tautomeric states; protonation ... See more keywords