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Calculated Energies of Hydrogen Bonds

B3LYPultrafine_cp_opt/3-21G

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -191.058053 -75.973965 -115.073594 0.010494 27.6  kJ mol-1
Vibrational zero point energy (cm-1) 16021 4182 10747 -1092 -13.1  kJ mol-1
Total         14.5  kJ mol-1