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Calculated Energies of Hydrogen Bonds

B3LYP/TZVP

Dimer H Donor H Acceptor comment
H2OCH3OH water methanol dimer H2O Water CH3OH Methyl alcohol

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -192.241559 -76.460622 -115.770991 0.009946 26.1  kJ mol-1
Vibrational zero point energy (cm-1) 15972 4487 10818 -667 -8.0  kJ mol-1
Total         18.1  kJ mol-1