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Calculated Energies of Hydrogen Bonds

HF/Def2TZVPP

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -191.165335 -115.095883 -76.063178 0.006274 16.5  kJ mol-1
Vibrational zero point energy (cm-1) 15924 10886 4585 -453 -5.4  kJ mol-1
Total         11.1  kJ mol-1