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Comparison of various density functional methods for computing bond dissociation energies

โœ Scribed by John J.M. Wiener; Peter Politzer


Book ID
114142691
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
263 KB
Volume
427
Category
Article
ISSN
0166-1280

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Two ab initio (ROHF and MPZ), one local (SVWN), four hybrid (BHandH, BHandHLYP, Becke3LYP, and Becke3P86), and two nonlocal (BLYP and BP86) density functional theory (DFT) methods are used for calculating the dissociation energies of molecules that contain H-0, 0-0 and 0-C bonds. The sensitivity to

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