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Calculated Energies of Hydrogen Bonds

HF/TZVP

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -191.151665 -115.087493 -76.056800 0.007373 19.4  kJ mol-1
Vibrational zero point energy (cm-1) 15997 10923 4574 -500 -6.0  kJ mol-1
Total         13.4  kJ mol-1