期刊
JOURNAL OF CHEMICAL INFORMATION AND MODELING
卷 51, 期 1, 页码 105-114出版社
AMER CHEMICAL SOC
DOI: 10.1021/ci100299m
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资金
- MKE/IITA [KI001826]
- Korea government (MEST) [2010-0001917]
The solvation free energy density (SFED) model was modified to extend its applicability and predictability. The parametrization process was performed with a large, diverse set of solvation free energies that included highly polar and ionic molecules. The mean absolute error for 1200 solvation free energies of the 379 neutral molecules in 9 organic solvents and water was 0.40 kcal/mol, and for 90 hydration free energies of ions was 1.7 kcal/mol. Overall, the calculated solvation free energies of a wide range of solute functional groups in diverse solvents were consistent with experimental data.
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