High level ab initio and a hybrid density functional theory study of the bond dissociation energies and heats of formation for FOOF and FOOCl
โ 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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๐ SIMILAR VOLUMES
The computational study of four possible first steps for the Wittig rearrangement of the dimethyl ether anion was investigated with a highly accurate complete basis set ab initio and density functional theory method. The initial step in all of these pathways is the C-O bond breaking. The energies fo
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