An Evaluation of Density Functional Theory and ab Initio Predictions for Bridge-Bonded Aluminum Compounds
β Scribed by Willis, Brian G.; Jensen, Klavs F.
- Book ID
- 121846463
- Publisher
- American Chemical Society
- Year
- 1998
- Tongue
- English
- Weight
- 90 KB
- Volume
- 102
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The geometries and SαH, SαS, and SαC bond dissociation energies for hydrogen sulfide, hydrogen disulfide, methanethiol, dimethyl disulfide, and dimethyl disulfide were Ε½ . Ε½ calculated with both ab initio ROHF and MP2 , hybrid BHandH, BHandHLYP, . Ε½ . Becke3LYP and Becke3P86 , and nonlocal BLYP and
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