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Computation of bond dissociation energies of substituted methanes with density functional theory

✍ Scribed by Branko S. Jursic; Jack W. Timberlake; Paul S. Engel


Publisher
Elsevier Science
Year
1996
Tongue
French
Weight
105 KB
Volume
37
Category
Article
ISSN
0040-4039

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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