๐”– Bobbio Scriptorium
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โœ Scribed by J.Stephenson von Tetzchner


Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
218 KB
Volume
27
Category
Article
ISSN
0169-7552

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๐Ÿ“œ SIMILAR VOLUMES


Group equivalents for converting ab init
โœ Kenneth B. Wiberg ๐Ÿ“‚ Article ๐Ÿ“… 1984 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 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.