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Calculated Energies of Hydrogen Bonds

B3LYP/6-31G

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.787745 -76.386117 -76.386117 0.015511 40.7  kJ mol-1
Vibrational zero point energy (cm-1) 9545 4338 4338 -869 -10.4  kJ mol-1
Total         30.3  kJ mol-1