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Calculated Energies of Hydrogen Bonds

PBEPBEultrafine_cp/aug-cc-pVTZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -56.511348 -56.511368 -56.511368 -56.511387 -148370.6  kJ mol-1
Vibrational zero point energy (cm-1) 14969 7243 7243 -483 -5.8  kJ mol-1
Total         -148376.4  kJ mol-1