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Calculated Energies of Hydrogen Bonds

B3LYP/Def2TZVPP

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.941657 -76.466673 -76.466673 0.008310 21.8  kJ mol-1
Vibrational zero point energy (cm-1) 9706 4503 4503 -701 -8.4  kJ mol-1
Total         13.4  kJ mol-1