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Calculated Energies of Hydrogen Bonds

PBEPBEultrafine_cp_opt/6-31+G**

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.706430 -76.348614 -76.348614 0.009202 24.2  kJ mol-1
Vibrational zero point energy (cm-1) 9844 4509 4509 -826 -9.9  kJ mol-1
Total         14.3  kJ mol-1