Efficient Calculation of Heats of Formation †
✍ Scribed by Ohlinger, W. S.; Klunzinger, P. E.; Deppmeier, B. J.; Hehre, W. J.
- Book ID
- 121425057
- Publisher
- American Chemical Society
- Year
- 2009
- Tongue
- English
- Weight
- 135 KB
- Volume
- 113
- Category
- Article
- ISSN
- 1089-5639
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## 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 ±13 kcal/mol. Correction of systematic errors in the MINDO/3 calculat
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