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Calculated Energies of Hydrogen Bonds

MP2_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) -191.865555 -115.529008 -76.328992 0.007555 19.8  kJ mol-1
Vibrational zero point energy (cm-1) 0 10849 4478 15327 183.3  kJ mol-1
Total         203.2  kJ mol-1