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Calculated Energies of Hydrogen Bonds

PBEPBE/Def2TZVPP

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -192.021902 -115.632263 -76.380227 0.009412 24.7  kJ mol-1
Vibrational zero point energy (cm-1) 15824 10771 4508 -545 -6.5  kJ mol-1
Total         18.2  kJ mol-1