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 calculated by density functional theory. III—Amines
✍ Scribed by Lawrence R. Schmitz; Kuo-Hsiang Chen; Jan Labanowski; Norman L. Allinger
- Publisher
- John Wiley and Sons
- Year
- 2001
- Tongue
- English
- Weight
- 67 KB
- Volume
- 14
- Category
- Article
- ISSN
- 0894-3230
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Two ab initio (ROHF and MPZ), one local (SVWN), four hybrid (BHandH, BHandHLYP, Becke3LYP, and Becke3P86), and two nonlocal (BLYP and BP86) density functional theory (DFT) methods are used for calculating the dissociation energies of molecules that contain H-0, 0-0 and 0-C bonds. The sensitivity to
## Abstract By using a set of model reactions, we estimated the heat of formation of gaseous UO~2~^2+^ from quantum‐chemical reaction enthalpies and experimental heats of formation of reference species. For this purpose, we performed relativistic density functional calculations for the molecules UO