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Potential energy landscape for proton transfer in (H2O)3H+: comparison of density functional theory and wavefunction-based methods

✍ Scribed by Phillip L Geissler; Troy Van Voorhis; Christoph Dellago


Book ID
108311917
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
149 KB
Volume
324
Category
Article
ISSN
0009-2614

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The computation of the potential energy
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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