Universal quantum mechanical model for solvation free energies based on gas-phase geometries

Article Abstract:

The solvation model SM5.2R was successful in characterizing free energies in both aqueous and organic solvents. The SM5.2R/MNDO/d model generated a mean unsigned error of 0.38 kcal for the 2084 data of free energy of solvation of neutral molecules when calculated with HF/MIDI geometries. The SM5.2R model has more advantages than other solvation models. It has a larger data set for parametrization, can be applied to four Hamiltonians and is suitable for systems where geometry optimization at semiempirical levels derive unacceptable results.

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Predicting aqueous free energies of solvation as functions of temperature

Article Abstract:

A temperature-dependent solvation model 6 (SM6) is described to predict the temperature dependence of aqueous free energies of solvation for compounds containing H, C and O in the range 273-373 K. The model has reduced the mean unsigned error in the temperature dependence of the solvation free energy by a factor of 6.5 relative to the null hypothesis.

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Prediction of vapor pressures from self-solvation free energies calculated by the SM5 series of universal solvation models

Article Abstract:

It has been possible to apply the SM5.4, SM5.0R and SM5.2R solvation models to determine the vapour pressure of 156 molecules. The SM5 series of solvation models predicts free energies of self-solvation to better than 1 kcal/mol.

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