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Calculated Energies of Hydrogen Bonds

B3LYP_cp_opt/3-21G

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -132.218460 -75.973965 -56.229129 0.015366 40.3  kJ mol-1
Vibrational zero point energy (cm-1) 12250 4182 7107 -961 -11.5  kJ mol-1
Total         28.8  kJ mol-1