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Calculated Energies of Hydrogen Bonds

MP2/Def2TZVPP

Dimer H Donor H Acceptor comment
H2OH2O water dimer H2O Water H2O Water

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.655629 -76.323532 -76.323532 0.008564 22.5  kJ mol-1
Vibrational zero point energy (cm-1) 9699 4506 4506 -687 -8.2  kJ mol-1
Total         14.3  kJ mol-1