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
โฆ LIBER โฆ
Comparison of various density functional methods for computing bond dissociation energies
โ Scribed by John J.M. Wiener; Peter Politzer
- Book ID
- 114142691
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 263 KB
- Volume
- 427
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Calculation of bond dissociation energie
โ
Branko S. Jursic; Robin M. Martin
๐
Article
๐
1996
๐
John Wiley and Sons
๐
English
โ 475 KB
๐ 2 views
Computation of bond dissociation energie
โ
Branko S. Jursic; Jack W. Timberlake; Paul S. Engel
๐
Article
๐
1996
๐
Elsevier Science
๐
French
โ 105 KB
Computation of bond dissociation energy
โ
Branko S. Jursic
๐
Article
๐
1997
๐
John Wiley and Sons
๐
English
โ 130 KB
๐ 2 views
The geometries and SแH, SแS, and SแC bond dissociation energies for hydrogen sulfide, hydrogen disulfide, methanethiol, dimethyl disulfide, and dimethyl disulfide were ลฝ . ลฝ calculated with both ab initio ROHF and MP2 , hybrid BHandH, BHandHLYP, . ลฝ . Becke3LYP and Becke3P86 , and nonlocal BLYP and
The evaluation of nitrogen containing bo
โ
Branko S. Jursic
๐
Article
๐
1996
๐
Elsevier Science
๐
English
โ 473 KB
The evaluation of bond dissociation ener
โ
N Maung; J.O Williams; A.C Wright
๐
Article
๐
1998
๐
Elsevier Science
๐
English
โ 103 KB
The evaluation of bond dissociation ener
โ
N Maung
๐
Article
๐
1999
๐
Elsevier Science
๐
English
โ 94 KB