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Regular article Extension of the platform of applicability of the SM5.42R universal solvation model
BibTeX
@MISC{Li_regulararticle,
author = {Jiabo Li and Tianhai Zhu and Gregory D. Hawkins and Paul Winget and Daniel A. Liotard and Christopher J. Cramer and Donald G. Truhlar},
title = {Regular article Extension of the platform of applicability of the SM5.42R universal solvation model},
year = {}
}
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Abstract
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
