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Calculated Energies of Hydrogen Bonds

MP2/3-21G

Dimer H Donor H Acceptor comment
H2ONH3 Water Ammonia Dimer H2O Water NH3 Ammonia

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -131.710498 -75.707801 -55.983181 0.019516 51.2  kJ mol-1
Vibrational zero point energy (cm-1) 12432 4243 7236 -954 -11.4  kJ mol-1
Total         39.8  kJ mol-1