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Calculated Energies of Hydrogen Bonds

MP2_cp_opt/aug-cc-pVTZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -76.060246 -76.328992 -76.328992 -76.597739 -201107.3  kJ mol-1
Vibrational zero point energy (cm-1) 9653 4478 4478 -697 -8.3  kJ mol-1
Total         -201115.7  kJ mol-1