Calculation of heats of sublimation and solid phase heats of formation
โ Scribed by POLITZER, PETER; MURRAY, JANE S.; EDWARD GRICE, M.; DESALVO, MICHAEL; MILLER, EDWARD
- Book ID
- 111652122
- Publisher
- Taylor and Francis Group
- Year
- 1997
- Tongue
- English
- Weight
- 181 KB
- Volume
- 91
- Category
- Article
- ISSN
- 0026-8976
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
A general procedure is presented for computing the gas phase heats of formation of a wide variety of organic compounds. A E for the formation of the molecule from its elements at 0 K is obtained from density functional calculations (Gaussian 92/DFT) for optimized geometries. This result is converted
## Abstract Heats of formation calculated by MINDO/3 are reported for 42 carbocations for which experimental heats of formation have been published. Errors associated with these calculations can be large, with an overall range of ยฑ13 kcal/mol. Correction of systematic errors in the MINDO/3 calculat