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Calculated Energies of Hydrogen Bonds

PBEPBE/cc-pVTZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -113.020319 -56.506777 -56.506777 0.006766 17.8  kJ mol-1
Vibrational zero point energy (cm-1) 15129 7293 7293 -543 -6.5  kJ mol-1
Total         11.3  kJ mol-1