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Hydrogen bonding in 3-azetidinol—3. Ab initio and experimental spectra of the hydrogen-bonded species

✍ Scribed by Uffe Anthoni; Carsten Christophersen; Per Halfdan Nielsen; Daniel Højgaard Christensen; Ole Faurskov Nielsen; Michael Gajhede

Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
700 KB
Volume
45
Category
Article
ISSN
1386-1425

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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