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AB Initio Studies of Hydrogen Bonds: The Water Dimer Paradigm

✍ Scribed by Scheiner, S

Book ID
120072713
Publisher
Annual Reviews
Year
1994
Tongue
English
Weight
796 KB
Volume
45
Category
Article
ISSN
0066-426X

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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