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Calculated Energies of Hydrogen Bonds

B3LYP/SDD

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -113.103637 -56.548339 -56.548339 0.006959 18.3  kJ mol-1
Vibrational zero point energy (cm-1) 0 7162 7162 14324 171.4  kJ mol-1
Total         189.6  kJ mol-1