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Calculated Energies of Hydrogen Bonds

B3LYP/6-31G

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -113.072680 -56.531887 -56.531887 0.008905 23.4  kJ mol-1
Vibrational zero point energy (cm-1) 15197 7190 7190 -817 -9.8  kJ mol-1
Total         13.6  kJ mol-1