𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A simplified scheme of atom equivalents to relate ab initio energies to enthalpies of formation

✍ Scribed by Eduardo A. Castro

Book ID
113258426
Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
532 KB
Volume
304
Category
Article
ISSN
0166-1280

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πŸ“œ SIMILAR VOLUMES

Atom equivalents for relating ab initio
Atom equivalents for relating ab initio energies to enthalpies of formation
✍ Mustafa R. Ibrahim; Paul Von RaguΓ© Schleyer πŸ“‚ Article πŸ“… 1985 πŸ› John Wiley and Sons 🌐 English βš– 887 KB

Sets of atom equivalents have been developed which permit the estimation of heats of formation, AH0f2Yg), from ab initio total energies (3-21G and 6-31G\* basis sets). This extends the isodesmic reaction scheme of Pople and the group equivalents of Wiberg. A variety of small inorganic and organic mo

Group equivalents for converting ab init
Group equivalents for converting ab initio energies to enthalpies of formation
✍ Kenneth B. Wiberg πŸ“‚ Article πŸ“… 1984 πŸ› John Wiley and Sons 🌐 English βš– 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.