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Computing the heat of formation for cubane and tetrahedrane with density functional theory and complete basis set ab initio methods

✍ Scribed by B.S. Jursic


Book ID
114143842
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
58 KB
Volume
499
Category
Article
ISSN
0166-1280

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Computation of bond dissociation energy
✍ Branko S. Jursic πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 130 KB πŸ‘ 2 views

The geometries and S᎐H, S᎐S, and S᎐C bond dissociation energies for hydrogen sulfide, hydrogen disulfide, methanethiol, dimethyl disulfide, and dimethyl disulfide were Ž . Ž calculated with both ab initio ROHF and MP2 , hybrid BHandH, BHandHLYP, . Ž . Becke3LYP and Becke3P86 , and nonlocal BLYP and