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
Conformations and heats of formation of organic molecules by use of a minimal slater type basis
β 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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π SIMILAR VOLUMES
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
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