期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 104, 期 11, 页码 2178-2182出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp991858h
关键词
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The SM5.42R solvation model, which is based on SM5-type atomic surface tensions, class TV 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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