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Calculated Energies of Hydrogen Bonds

B3LYP/6-311G**

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.907077 -76.447449 -76.447449 0.012179 32.0  kJ mol-1
Vibrational zero point energy (cm-1) 0 4523 4523 9046 108.2  kJ mol-1
Total         140.2  kJ mol-1