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Calculated Energies of Hydrogen Bonds

PBEPBE/Def2TZVPP

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -192.022073 -76.380227 -115.632263 0.009583 25.2  kJ mol-1
Vibrational zero point energy (cm-1) 15921 4508 10771 -642 -7.7  kJ mol-1
Total         17.5  kJ mol-1