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The hydrogen abstraction from ethane with a hydrogen radical as examined with ab initio and density functional theory methods

โœ Scribed by Branko S. Jursic


Book ID
118564221
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
556 KB
Volume
428
Category
Article
ISSN
0166-1280

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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