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Conformations and heats of formation of organic molecules by use of a minimal slater type basis

✍ Scribed by Radom, L.; Hehre, W. J.; Pople, J. A.


Book ID
115496962
Publisher
The Royal Society of Chemistry
Year
1971
Weight
532 KB
Volume
0
Category
Article
ISSN
0022-4944

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πŸ“œ SIMILAR VOLUMES


Heats of formation of organic molecules
✍ Norman L. Allinger; Linrong Yang; Ioan Motoc; Charles Bender; Jan K. Labanowski πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 330 KB πŸ‘ 1 views

The bond energy scheme for calculating heats of formation o f organic molecules from ab initio data (6-31G\*) has been extended to include 24 compounds containing sulfur in the sulfide oxidation state. The m s deviation from the experimental values for these compounds is 0.54 kcallmol, which is appr

Heats of formation of organic molecules
✍ Labanowski, Jan; Schmitz, Lawrence; Chen, Kuo-Hsiang; Allinger, Norman L. πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 160 KB πŸ‘ 2 views

Heats of formation of alkanes have been calculated with an accuracy of better than 0.36 kcalrmol by using the total energy calculated by density functional theory, plus bond and group equivalents and statistical mechanical corrections. The necessary equivalents were assigned to bonds and groups in m

Heats of formation of organic molecules
✍ Norman L. Allinger; Lawrence R. Schmitz; Ioan Motoc; Charles Bender; Jan K. Laba πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 344 KB

A bond and group equivalent scheme that allows the calculation of heats of formation for carboxylic acids and esters from ab initio 6-31G\* energies has been developed. For a group of 16 compounds, the rms error for the calculated heats of formation was 0.64 kcalimol. Heats of formation have been pr