Prediction of solvation free energies fr
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Peter Politzer; Jane S. Murray; Fakher Abu-Awwad
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Article
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2000
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John Wiley and Sons
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English
β 182 KB
We have shown that the solvation energies of a group of 12 solutes in 7 different solvents can be presented analytically in terms of quantities computed at the density functional B3P86/6-31+G \* \* level for the isolated solute molecules. These quantities include the molecular surface area and sever