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 ✦
Ab initio study of tautomerism and hydrogen bonding of β-carbonylamine in the gas phase and in water solution
✍ Scribed by Giuseppe Buemi; Felice Zuccarello; Ponnambalam Venuvanalingam; Marimuthu Ramalingam
- Publisher
- Springer
- Year
- 2000
- Tongue
- English
- Weight
- 151 KB
- Volume
- 104
- Category
- Article
- ISSN
- 1432-2234
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