Predicted electrostatic solvation free energies of ammonium type molecules.
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Obtained results using PM3/PCM compared with results by Chudinov et al. (labelled "Ref") and RHF/STO-3G/PCM results. PM3/PCM numbers in parenthesis are deviations to the reference. RHF/STO-3G deviations are taken to PM3/PCM results. All numbers are in kcal mol.
创建时间：
2015-12-02
