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Calculated Energies of Hydrogen Bonds

HF_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) -191.159933 -115.093087 -76.061203 0.005643 14.8  kJ mol-1
Vibrational zero point energy (cm-1) 15960 10918 4592 -450 -5.4  kJ mol-1
Total         9.4  kJ mol-1