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Calculated Energies of Hydrogen Bonds

HF/Def2TZVPP

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -132.292434 -76.063178 -56.221554 0.007701 20.2  kJ mol-1
Vibrational zero point energy (cm-1) 12499 4585 7258 -657 -7.9  kJ mol-1
Total         12.4  kJ mol-1