Regular article Extension of the platform of applicability of the SM5.42R universal solvation model

Abstract. We present eight new parameterizations of the SM5.42R solvation model: in particular we present parameterizations for HF/MIDI!, HF/6-31G*, HF/6-31+G*, HF/cc-pVDZ, AM1, PM3, BPW91/MIDI!, and B3LYP/MIDI!. Two of the new cases are parameterized using the reaction-®eld operator presented previously, and six of the new cases are parameterized with a simpli®ed reaction-®eld operator; results obtained by the two methods are compared for selected examples. For a training set of 2135 data for 275 neutral solutes containing