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Calculated Energies of Hydrogen Bonds

PBEPBE/aug-cc-pVTZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -113.027734 -56.511368 -56.511368 0.004999 13.1  kJ mol-1
Vibrational zero point energy (cm-1) 15031 7277 7277 -477 -5.7  kJ mol-1
Total         7.4  kJ mol-1