Ab initio group contribution method for activation energies for radical additions
✍ Scribed by Mark Saeys; Marie-Françoise Reyniers; Guy B. Marin; Veronique Van Speybroeck; Michel Waroquier
- Publisher
- American Institute of Chemical Engineers
- Year
- 2004
- Tongue
- English
- Weight
- 241 KB
- Volume
- 50
- Category
- Article
- ISSN
- 0001-1541
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Group equivalents which are useful for converting energies derived from ab initio calculations into enthalpies of formation have been obtained. They allow AHf to be estimated from 6-31G\* energies with an uncertainty on the order of k 2 kcal/mol.
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