Previous Contents Next

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).

To request a copy of this article, send e-mail to the Research Reports Coordinator at the Minnesota Supercomputer Institute ( Please provide a mailing address and specify that you would like UMSI report 96/214.