Universal Reaction Field Model Based on ab initio Hartree-Fock Theory
Li, J.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G.
Chem. Phys. Lett. 1998, 288, 293.
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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