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Calculated Energies of Hydrogen Bonds

B3LYP_cp/3-21G

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -56.229058 -56.229129 -56.229129 -56.229201 -147629.7  kJ mol-1
Vibrational zero point energy (cm-1) 15180 7107 7107 -967 -11.6  kJ mol-1
Total         -147641.3  kJ mol-1