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Calculated Energies of Hydrogen Bonds

HF/Def2TZVPP

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.132800 -76.063178 -76.063178 0.006443 16.9  kJ mol-1
Vibrational zero point energy (cm-1) 9788 4585 4585 -618 -7.4  kJ mol-1
Total         9.5  kJ mol-1