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Calculated Energies of Hydrogen Bonds

CCD/6-31G**

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.466391 -76.228032 -76.228032 0.010327 27.1  kJ mol-1
Vibrational zero point energy (cm-1) 9784 4521 4521 -741 -8.9  kJ mol-1
Total         18.2  kJ mol-1