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Calculated Energies of Hydrogen Bonds

MP4/3-21G

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -151.451758 -75.716166 -75.716166 0.019426 51.0  kJ mol-1
Vibrational zero point energy (cm-1) 9582 4237 4237 -1107 -13.2  kJ mol-1
Total         37.8  kJ mol-1