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Calculated Energies of Hydrogen Bonds

B3LYP/LANL2DZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -132.979596 -76.414317 -56.548282 0.016997 44.6  kJ mol-1
Vibrational zero point energy (cm-1) 12650 4379 7157 -1114 -13.3  kJ mol-1
Total         31.3  kJ mol-1