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Calculated Energies of Hydrogen Bonds

MP2/Def2TZVPP

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -191.855167 -76.323532 -115.521986 0.009649 25.3  kJ mol-1
Vibrational zero point energy (cm-1) 16010 4506 10878 -626 -7.5  kJ mol-1
Total         17.8  kJ mol-1