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Calculated Energies of Hydrogen Bonds

CCD/cc-pVDZ

Dimer H Donor H Acceptor comment
H2OCH3OH water methanol dimer H2O Water CH3OH Methyl alcohol

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -191.659809 -76.237446 -115.411124 0.011239 29.5  kJ mol-1
Vibrational zero point energy (cm-1) 16214 4561 10927 -726 -8.7  kJ mol-1
Total         20.8  kJ mol-1