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Calculated Energies of Hydrogen Bonds

PBEPBE/cc-pVDZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.684530 -76.334168 -76.334168 0.016194 42.5  kJ mol-1
Vibrational zero point energy (cm-1) 9949 4487 4487 -975 -11.7  kJ mol-1
Total         30.9  kJ mol-1