Predicting hydration free energies of neutral compounds by a parametrization of the polarizable continuum model.
作者： K. Shimizu , A. A. Freitas , J. P. S. Farah , L. G. Dias
DOI: 10.1021/JP054673L
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摘要: A parametrization of the polarizable continuum model (PCM) is presented having experimental hydration free energies 215 neutral molecules as target. The cavitation and dispersion contributions were based on Tunon−Silla−Pascual−Ahuir (Tunon; et al. Chem. Phys. Lett. 1993, 203, 289) Floris−Tomasi (Floris, F.; Tomasi, J. Comput. 1989, 10, 616) expressions, respectively. Both polar nonpolar evaluated same solvent-excluding molecular surface that used unscaled Bondi atomic radii. was provided for HF, Xα, LSDA, B3LYP, mPW1PW91 methods at 6-31G(d) basis set, results are in fair agreement with data. For sake comparison, PCM(UAHF) our (PCM2), both HF level, have produced ΔGPCM(UAHF) = aΔGexp (a 1.02 ± 0.02, r 0.945, sd 0.987, Ftest 1778) ΔGPCM2 0.95 0.952, 0.843, 2070), mean absolute deviations from ...
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