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Density functional calculations of difluorodiazete structures with Gaussian-orbital-type approach

✍ Scribed by Branko S. Jursic

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
378 KB
Volume
57
Category
Article
ISSN
0020-7608

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✦ Synopsis

The comparison of local nonlocal and hybrid DF1 methods with RHF, MP2, CCSD, and CPF ab initio methods in generating geometries and relative energies of cisand transdifluorodiazete. SVWN, BLYP, B r 8 6 , BECKE3LYI', and B E C K t 3 P 8 6 DFT methods with 6-311 + g ( 2 d ) and 6-311 + + g(3df) basis sets. The geometries generated with RHF ab initio models are quite different from experimental values and energy evaluation prefers the wrong isomer. The hybrid methods give superior geometries while energies evaluated with nonlocal DFT methods are better than the one obtained with MP2 or CCDS ab initio methods. The results suggest DFT as the method of choice for studying similar systems.

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