Parametrization of the PCM model for calculating solvation free energy of anions in dimethyl sulfoxide solutions

We report the first parametrization of a continuum model for the solvation of anions in DMSO solution. The present parameters used in conjunction with the PCM method predict the solvation free energy of 21 anions in DMSO solution with an average error of −1.2 kcal mol−1, and a S.D. for the average error of only 2.2 kcal mol−1. This low value of the S.D. shows that the present parametrization is capable of predicting accurate differences of the solvation free energies in DMSO solution and is reliable for modeling liquid phase chemical reactions.