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High level ab initio and a hybrid density functional theory study of the bond dissociation energies and heats of formation for FOOF and FOOCl

โœ Scribed by Branko S. Jursic


Book ID
114143161
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
60 KB
Volume
459
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