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Comparison of Density Functional and MP2 Calculations on the Water Monomer and Dimer

✍ Scribed by Kim, K.; Jordan, K. D.


Book ID
118222565
Publisher
American Chemical Society
Year
1994
Tongue
English
Weight
860 KB
Volume
98
Category
Article
ISSN
0022-3654

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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