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Ab Initio Calculations for Hydrocarbons: Enthalpy of Formation, Transition State Geometry, and Activation Energy for Radical Reactions

✍ Scribed by Saeys, Mark; Reyniers, Marie-Françoise; Marin, Guy B.; Van Speybroeck, Veronique; Waroquier, Michel


Book ID
111960058
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
283 KB
Volume
107
Category
Article
ISSN
1089-5639

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Ab initio molecular orbital calculations
✍ Thomas P. Davis; Stephen C. Rogers 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 407 KB

## Abstract Ab initio molecular orbital calculations have been performed on the transition state for the addition of methyl radical to twelve vinyl monomers using the SV 3–21G basis set. A linear relationship has been found between the calculated energies of activation and previously calculated ene