Ab Initio Group Contribution Method for Activation Energies of Hydrogen Abstraction Reactions
✍ Scribed by Mark Saeys; Marie-Françoise Reyniers; Veronique Van Speybroeck; Michel Waroquier; Guy B. Marin
- Publisher
- John Wiley and Sons
- Year
- 2006
- Tongue
- English
- Weight
- 262 KB
- Volume
- 7
- Category
- Article
- ISSN
- 1439-4235
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📜 SIMILAR VOLUMES
The activation barriers for computationally difficult radical abstraction reactions with small radicals were studied with Becke's 88 density functional theory Ž . DFT and G1 and G2 ab initio methods. Although many DFT methods produced negative activation barriers, Becke's 88 DFT methods generated ac
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