The computation of the potential energy
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Branko S. Jursic
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Article
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1997
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John Wiley and Sons
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English
β 137 KB
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The reaction energy profile for H q OH Β¬ H q H O was computed 2 2 using HF, MP2, MP4, QCISD, G1, G2, and G2MP2 ab initio methods. In addition, the Ε½ . B3LYP, B3P86, B3PW91, BLYP, BP291, and SVWN density functional theory DFT methods were also used. All the ab initio methods, with the exception of th