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Calculated Energies of Hydrogen Bonds

MP2_cp_opt/6-311+G(3df,2pd)

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -76.058253 -76.323142 -76.323142 -76.588031 -201081.8  kJ mol-1
Vibrational zero point energy (cm-1) 9743 4510 4510 -723 -8.7  kJ mol-1
Total         -201090.5  kJ mol-1