A universal solvation model based on class IV charges and the intermediate neglect of differential overlap for the spectroscopy molecular orbital method

Jiabo Li; Tianhai Zhu; Christopher J. Cramer; Donald G. Truhlar

doi:10.1021/jp991858h

A universal solvation model based on class IV charges and the intermediate neglect of differential overlap for the spectroscopy molecular orbital method

Jiabo Li, Tianhai Zhu, Christopher J. Cramer, Donald G. Truhlar

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

32 Scopus citations

Abstract

The SM5.42R solvation model, which is based on SM5-type atomic surface tensions, class IV point charges based on charge model 2, and rigid geometries, is parametrized for the intermediate neglect of differential overlap for spectroscopy (INDO/S) method, both in the original (INDO/S) and more recent (INDO/S2) versions. The parametrization is based on 2184 free energies of solvation of 275 neutral solutes and 49 ions in water and 90 organic solvents.

Original language	English (US)
Pages (from-to)	2178-2182
Number of pages	5
Journal	Journal of Physical Chemistry A
Volume	104
Issue number	11
DOIs	https://doi.org/10.1021/jp991858h
State	Published - Mar 23 2000

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10.1021/jp991858h

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abstract = "The SM5.42R solvation model, which is based on SM5-type atomic surface tensions, class IV point charges based on charge model 2, and rigid geometries, is parametrized for the intermediate neglect of differential overlap for spectroscopy (INDO/S) method, both in the original (INDO/S) and more recent (INDO/S2) versions. The parametrization is based on 2184 free energies of solvation of 275 neutral solutes and 49 ions in water and 90 organic solvents.",

author = "Jiabo Li and Tianhai Zhu and Cramer, {Christopher J.} and Truhlar, {Donald G.}",

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AU - Li, Jiabo

AU - Zhu, Tianhai

AU - Cramer, Christopher J.

AU - Truhlar, Donald G.

PY - 2000/3/23

Y1 - 2000/3/23

N2 - The SM5.42R solvation model, which is based on SM5-type atomic surface tensions, class IV point charges based on charge model 2, and rigid geometries, is parametrized for the intermediate neglect of differential overlap for spectroscopy (INDO/S) method, both in the original (INDO/S) and more recent (INDO/S2) versions. The parametrization is based on 2184 free energies of solvation of 275 neutral solutes and 49 ions in water and 90 organic solvents.

AB - The SM5.42R solvation model, which is based on SM5-type atomic surface tensions, class IV point charges based on charge model 2, and rigid geometries, is parametrized for the intermediate neglect of differential overlap for spectroscopy (INDO/S) method, both in the original (INDO/S) and more recent (INDO/S2) versions. The parametrization is based on 2184 free energies of solvation of 275 neutral solutes and 49 ions in water and 90 organic solvents.

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A universal solvation model based on class IV charges and the intermediate neglect of differential overlap for the spectroscopy molecular orbital method

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