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Adsorption of Water and Methanol on Silica Hydroxyls: Ab Initio Energy and Frequency Calculations

✍ Scribed by Pelmenschikov, A. G.; Morosi, G.; Gamba, A.


Book ID
120577010
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
347 KB
Volume
101
Category
Article
ISSN
1089-5639

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Ab initio SCF calculations on low-energy
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## Abstract Results from __ab initio__ self‐consistent field (SCF) calculations with a 3‐21G and a double‐zeta‐plus polarization (DZP) basis set on four low‐energy conformations of cyclohexaglycine are reported. In agreement with results from semiempirical and molecular mechanics force field calcul