## Abstract A PCM continuum model, at the B3LYP, B3P86, and B3PW91 threeβparameter hybrid DFT methods with 6β311G\*\* basis set, is used to study the bond dissociation energies (BDEs) of benzyl nitrites. Compared the computed results with the experimental values, it is noted that B3PW91 functional
β¦ LIBER β¦
DFT-PCM Study of the Bond Dissociation Energies of N-nitrosoindole Compounds in Acetonitrile
β Scribed by Xiao Hong Li; Zhen Guo Li; Xian Zhou Zhang
- Publisher
- Springer US
- Year
- 2011
- Tongue
- English
- Weight
- 318 KB
- Volume
- 40
- Category
- Article
- ISSN
- 0095-9782
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