A Universal Solvation Model Based on Class IV Charges and the Intermediate Neglect of Differential Overlap for the Spectroscopy Molecular Orbital Method — Jiabo Li (1999) | RDL Network
A Universal Solvation Model Based on Class IV Charges and the Intermediate Neglect of Differential Overlap for the Spectroscopy Molecular Orbital Method
Article 1999 en
Authors
JL
Jiabo Li
TZ
Tianhai Zhu
CC
Christopher J. Cramer
Abstract
1 min read
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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