A Universal Computational Model for Solvation Free Energies

Giesen, D. J.; Gu, M. Z.; Cramer, C. J.; Truhlar, D. G.
J. Org. Chem. 1996, 61, 8720.

A solvation model is presented for the quantum mechanical calculation of gas-to-liquid and liquid-to-liquid transfer free energies; for a data set spanning 90 organic solvents and 205 organic solutes, the mean unsigned error in 1784 molar transfer free energies is 0.5 kcal (0.35 log₁₀ units at 298 K).

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