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Calculated Energies of Hydrogen Bonds

HF/LANL2DZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -191.039532 -76.010928 -115.016023 0.012581 33.0  kJ mol-1
Vibrational zero point energy (cm-1) 16049 4474 10849 -726 -8.7  kJ mol-1
Total         24.3  kJ mol-1