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
Computation of structures of phosphorus fluorides with ab initio and density functional methods
β Scribed by Branko S. Jursic
- Book ID
- 113258837
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 654 KB
- Volume
- 365
- Category
- Article
- ISSN
- 0166-1280
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An extensive computational study of the meal electron affinity was performed using the Ε½ . ab initio and density functional theory DFT methods. HF, MP2, MP3, MP4, QCISD, and Ε½ . QCISD T was used as computational methods, while the hybrid, local, and nonlocal DFT methods with the LYP, P86, PW91, and
Four ionization potentials of elements from the second row of the Ε½ periodic table were computed with ab initio HF,
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## Abstract A systematic theoretical investigation on a series of dimeric complexes formed between some halocarbon molecules and electron donors has been carried out by employing both __ab initio__ and density functional methods. Full geometry optimizations are performed at the MollerβPlesset secon