𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Hydrocarbon enthalpies of formation and ab initio calculations

✍ Scribed by William C. Herndon


Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
313 KB
Volume
234
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Group equivalents for converting ab init
✍ 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.

Atom equivalents for relating ab initio
✍ 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

Thermodynamic and Ab Initio Analysis of
✍ Gabriel da Silva; Joseph W. Bozzelli; Nadia Sebbar; Henning Bockhorn πŸ“‚ Article πŸ“… 2006 πŸ› John Wiley and Sons 🌐 English βš– 128 KB πŸ‘ 1 views

## Abstract There are two values, βˆ’26.0 and βˆ’27.7 kcal mol^βˆ’1^, that are routinely reported in literature evaluations for the standard enthalpy of formation, Ξ”~f~__H__Β°~298~, of formaldehyde (CH~2~ο£ΎO), where error limits are less than the difference in values. In this study, we summarize the report

Ab initio Calculations of G-tensors
✍ Gerald H. Lushington πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons βš– 8 KB πŸ‘ 2 views