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Calculated Energies of Hydrogen Bonds

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

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -132.788853 -76.323142 -56.456100 0.009610 25.2  kJ mol-1
Vibrational zero point energy (cm-1) 12497 4510 7231 -756 -9.0  kJ mol-1
Total         16.2  kJ mol-1