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.
Keywords
ChemistrySolvationParametrization (atmospheric modeling)Computational chemistrySpectroscopyDifferential (mechanical device)Charge (physics)IonImplicit solvationChemical physicsMolecular physicsQuantum mechanicsThermodynamicsPhysicsOrganic chemistry
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Publication Info
- Year
- 1999
- Type
- article
- Volume
- 104
- Issue
- 11
- Pages
- 2178-2182
- Citations
- 30
- Access
- Closed
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Cite This
Jiabo Li,
Tianhai Zhu,
Christopher J. Cramer
et al.
(1999).
A Universal Solvation Model Based on Class IV Charges and the Intermediate Neglect of Differential Overlap for the Spectroscopy Molecular Orbital Method.
The Journal of Physical Chemistry A
, 104
(11)
, 2178-2182.
https://doi.org/10.1021/jp991858h
Identifiers
- DOI
- 10.1021/jp991858h