Three hydrogen-bonded minima on the phenol-water, C6H50H-H20, potential energy surface were located with 3-21G and 6-31G\*\* basis sets at both Hartree-Fock and MP2 levels of theory. MP2 binding energies were computed using large "correlation consistent" basis sets that included extra diffuse functi
✦ LIBER ✦
An ab initio study of the molecular properties of the propyne–water hydrogen-bonded complex
✍ Scribed by Kelson C. Lopes; Regiane C.M.U. Araújo; Victor H. Rusu; Mozart N. Ramos
- Publisher
- Elsevier Science
- Year
- 2007
- Tongue
- English
- Weight
- 196 KB
- Volume
- 834-836
- Category
- Article
- ISSN
- 0022-2860
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