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Calculated Energies of Hydrogen Bonds

HF/STO-3G

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -149.941244 -74.965901 -74.965901 0.009442 24.8  kJ mol-1
Vibrational zero point energy (cm-1) 9628 4369 4369 -890 -10.6  kJ mol-1
Total         14.1  kJ mol-1