A Comprehensive Comparison of the IEFPCM and SS(V)PE Continuum Solvation Methods with the COSMO Approach

被引：325

作者：

Klamt, A. ^{[1
,2
]}

Moya, C. ^{[3
]}

Palomar, J. ^{[3
]}

机构：

[1] COSMOlogic GmbH&CoKG, D-51379 Leverkusen, Germany

[2] Univ Regensburg, Inst Phys & Theoret Chem, D-93053 Regensburg, Germany

[3] Univ Autonoma Madrid, Secc Ingn Quim, E-28049 Madrid, Spain

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2015年 / 11卷 / 09期

关键词：

INTEGRAL-EQUATION FORMALISM; ENERGIES; FIELD; CHARGE; MODEL;

D O I：

10.1021/acs.jctc.5b00601

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Dielectric continuum models are popular for modeling solvent effects in quantum chemical calculations. The polarizable continuum model (PCM) was originally published exploiting the exact dielectric boundary condition. This is nowadays called DPCM. The conductor-like screening model (COSMO) introduced a simplified and slightly empirical scaled conductor boundary condition, which turned out to reduce the errors resulting from outlying charge. This was implemented in PCM as CPCM. Later, the integral equation formalism (IEFPCM) and the formally identical SS(V)PE model of Chipman introduced a modified dielectric boundary condition combining the dielectric exactness of DPCM with the reduced outlying charge sensitivity of COSMO. In this paper, we demonstrate on two huge data sets of neutral and ionic solutes that no significant difference can be observed between the COSMO and IEFPCM, if the correct scaling factor is chosen for COSMO.

引用

页码：4220 / 4225

页数：6

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