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Converting ab initio energies to enthalpies of formation of free radicals. I. New atom equivalents for alkyl radicals

✍ Scribed by Arijit Bhattacharya

Publisher: American Institute of Chemical Engineers
Year: 2011
Tongue: English
Weight: 139 KB
Volume: 58
Category: Article
ISSN: 0001-1541
DOI: 10.1002/aic.12596

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Group equivalents for converting ab init

Group equivalents for converting ab initio energies to enthalpies of formation

✍ Kenneth B. Wiberg 📂 Article 📅 1984 🏛 John Wiley and Sons 🌐 English ⚖ 265 KB

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.