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Calculated Energies of Hydrogen Bonds

B3LYP/Def2TZVPP

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -133.065714 -76.466673 -56.588622 0.010418 27.4  kJ mol-1
Vibrational zero point energy (cm-1) 0 4503 7234 11737 140.4  kJ mol-1
Total         167.8  kJ mol-1