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G4(MP2)-6X: A Cost-Effective Improvement to G4(MP2)

✍ Scribed by Chan, Bun; Deng, Jia; Radom, Leo

Book ID
127207107
Publisher
American Chemical Society
Year
2010
Tongue
English
Weight
116 KB
Volume
7
Category
Article
ISSN
1549-9618

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A comparison of several methods for calculating gas-phase acidities is reported. Methods examined include density functional theory with the B-LYP, B-P86, B3-LYP and B3-P86 non-local functionals, second-order [MP2] and fourth-order [MP4] Moller-Plesset and fourth-order Feenberg [F4] theories, quadra