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Calculated Energies of Hydrogen Bonds

B3LYPultrafine_cp/6-311+G(3df,2pd)

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.935377 -76.464156 -76.464156 0.007065 18.5  kJ mol-1
Vibrational zero point energy (cm-1) 9836 4548 4548 -739 -8.8  kJ mol-1
Total         9.7  kJ mol-1