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Calculated Energies of Hydrogen Bonds

B3LYP/Def2TZVPP

Dimer H Donor H Acceptor comment
NH3NH3 Ammonia Dimer NH3 Ammonia NH3 Ammonia

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -113.181893 -56.588622 -56.588622 0.004649 12.2  kJ mol-1
Vibrational zero point energy (cm-1) 14939 7234 7234 -471 -5.6  kJ mol-1
Total         6.6  kJ mol-1