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Calculated Energies of Hydrogen Bonds

PBEPBE/cc-pVTZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.757088 -76.373084 -76.373084 0.010921 28.7  kJ mol-1
Vibrational zero point energy (cm-1) 9766 4526 4526 -714 -8.5  kJ mol-1
Total         20.1  kJ mol-1