The activation barriers for computationally difficult radical abstraction reactions with small radicals were studied with Becke's 88 density functional theory ลฝ . DFT and G1 and G2 ab initio methods. Although many DFT methods produced negative activation barriers, Becke's 88 DFT methods generated ac
โฆ LIBER โฆ
Can contemporary density functional theory yield accurate thermodynamics for hydrogen bonding?
โ Scribed by I.A. Topol; S.K. Burt; A.A. Rashin
- Book ID
- 103031401
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 572 KB
- Volume
- 247
- Category
- Article
- ISSN
- 0009-2614
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