“…The following are available online. Document: Full details of the calculations and an explanation of solvatochromism and the COSMOtherm software [42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68]. Spreadsheet: List of experimental and calculated KAT parameters, data for 16 additional case studies, and attempts to directly predict equilibrium constants in COSMOtherm.…”