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Ab initio molecular orbital calculations on hydrogen bonding in binary water-alcohol mixtures: (CH3OH)2(H2O), (CH3OH) (H2O)2, and (CF3CH2OH)(H2O)

✍ Scribed by L. A. Curtiss; D. J. Frurip

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
430 KB
Volume
20
Category
Article
ISSN
0020-7608

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## Abstract The ability to use calculated OH frequencies to assign experimentally observed peaks in hydrogen bonded systems hinges on the accuracy of the calculation. Here we test the ability of several commonly employed model chemistriesβ€”HF, MP2, and several density functionals paired with the 6‐3