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Estimation of activation barriers for hydrogen abstraction reactions by a modified BEBO treatment

✍ Scribed by Bérces, T. ;Dombi, J.

Book ID
112685583
Publisher
Springer
Year
1978
Tongue
English
Weight
190 KB
Volume
9
Category
Article
ISSN
0133-1736

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✍ Branko S. Jursic 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 146 KB 👁 2 views

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