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Searching of potential energy curves for the benzene dimer using dispersion-corrected density functional theory

✍ Scribed by Jha, Prakash Chandra; Rinkevicius, Zilvinas; Ågren, Hans; Seal, Prasenjit; Chakrabarti, Swapan


Book ID
119961913
Publisher
Royal Society of Chemistry
Year
2008
Tongue
English
Weight
947 KB
Volume
10
Category
Article
ISSN
1463-9076

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The computation of the potential energy
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The reaction energy profile for H q OH ¬ H q H O was computed 2 2 using HF, MP2, MP4, QCISD, G1, G2, and G2MP2 ab initio methods. In addition, the Ž . 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