TY - JOUR
T1 - Universal reaction field model based on ab initio Hartree-Fock theory
AU - Li, Jiabo
AU - Hawkins, Gregory D.
AU - Cramer, Christopher J.
AU - Truhlar, Donald G.
N1 - Funding Information:
The authors are grateful to Tianhai Zhu for helpful discussions. This work was supported in part by the National Science Foundation.
PY - 1998/5/22
Y1 - 1998/5/22
N2 - We present a model for free energies of solvation based on Hartree-Fock self-consistent-reaction-field (SCRF) calculations for electrostatics combined with atomic surface tensions (AST) for deviations from bulk electrostatics in the first solvation shell, including cavity, dispersion, and solvent-structure contributions. The SCRF part combines an ab initio treatment of the solute with solute-solvent interactions modeled using class IV charges. The AST part is parameterized for both water and general organic solvents. Mean unsigned errors are 3.9 kcal/mol for 49 ions in water and 0.46 kcal/mol for 275 neutrals in 91 solvents.
AB - We present a model for free energies of solvation based on Hartree-Fock self-consistent-reaction-field (SCRF) calculations for electrostatics combined with atomic surface tensions (AST) for deviations from bulk electrostatics in the first solvation shell, including cavity, dispersion, and solvent-structure contributions. The SCRF part combines an ab initio treatment of the solute with solute-solvent interactions modeled using class IV charges. The AST part is parameterized for both water and general organic solvents. Mean unsigned errors are 3.9 kcal/mol for 49 ions in water and 0.46 kcal/mol for 275 neutrals in 91 solvents.
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U2 - 10.1016/S0009-2614(98)00194-8
DO - 10.1016/S0009-2614(98)00194-8
M3 - Article
AN - SCOPUS:0032557286
SN - 0009-2614
VL - 288
SP - 293
EP - 298
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 2-4
ER -