There a Favorite Isomer for Hydrogen-Bonded Methanol in Water

Eudes E. Fileti/ Kaline Coutinho and Sylvio Canute  

Dedicated to Prof. Osvaldo Goscinski on the occasion of his 65th anniversary 

Hydrogen bonds from Monte Carlo simulation 

Alcohol-water liquids are among the most interesting liquid mixtures [1-3], Indeed, alcohol-water exhibits properties that are of great interest in physics, chemistry and biology. To a large extent this is a consequence of 

ADVANCES IN QUANTUM CHEMISTRY, VOLUME 47 ISSN 0065-3276 DOI 10.I0I6/S0065 3276(04)47004-X 

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Is There a Favorite Isomer for Hydrogen-Bonded Methanol in Water ... 

Is There a Favorite Isomer for Hydrogen-Bonded Methanol in Water 59 Table 3. Calculated binding energy (kcal/mol) of the two isomers of hydrogen-bonded methanol-water obtained with MP2/aug-cc-pVDZ including counterpoise correction to BSSE ... 

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