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Calculated Energies of Hydrogen Bonds

PBEPBEultrafine_cp_opt/aug-cc-pVTZ

Dimer H Donor H Acceptor comment
CH3OHH2O methanol water dimer CH3OH Methyl alcohol H2O Water

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -192.018841 -115.630627 -76.380342 0.007872 20.7  kJ mol-1
Vibrational zero point energy (cm-1) 15812 10766 4494 -551 -6.6  kJ mol-1
Total         14.1  kJ mol-1