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Water Dimer Cation: Density Functional Theory vs Ab Initio Theory

✍ Scribed by Lee, Han Myoung; Kim, Kwang S.


Book ID
120797433
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
114 KB
Volume
5
Category
Article
ISSN
1549-9618

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## Abstract __Ab initio__ and density functional theory (DFT) studies were performed on three isomers of tetradehydrobenzene (benzdiynes). Four different density functionals (BPW91, BLYP, B3LYP, and B1LYP) and two higher levels of theory [QCISD and CCSD(T)] incorporating basis sets up to Dunning's