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Calculated Energies of Hydrogen Bonds

B3LYP/aug-cc-pVQZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.951766 -76.472240 -76.472240 0.007285 19.1  kJ mol-1
Vibrational zero point energy (cm-1) 9752 4524 4524 -704 -8.4  kJ mol-1
Total         10.7  kJ mol-1