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Calculated Energies of Hydrogen Bonds

HF/CEP-31G

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -33.666845 -16.827393 -16.827393 0.012059 31.7  kJ mol-1
Vibrational zero point energy (cm-1) 9839 4485 4485 -870 -10.4  kJ mol-1
Total         21.3  kJ mol-1