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Calculated Energies of Hydrogen Bonds

B3LYPultrafine/cc-pVTZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.929384 -76.459841 -76.459841 0.009703 25.5  kJ mol-1
Vibrational zero point energy (cm-1) 9748 4515 4515 -718 -8.6  kJ mol-1
Total         16.9  kJ mol-1