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Predicted electrostatic solvation free energies of oxonium type molecules.

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posted on 2013-07-02, 02:18 authored by Casper SteinmannCasper Steinmann, Kristoffer L. Blædel, Anders S. Christensen, Jan H. Jensen

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.

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    chemical biologycomputational chemistryAb initio methodsSemi-empirical methodsorganic chemistryPhysical chemistrythermodynamicsquantum chemistryTheoretical chemistryClassical mechanicsPhysical laws and principleselectrostaticsolvationenergiesoxonium

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