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Calculated Energies of Hydrogen Bonds

B3LYPultrafine_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) -113.180698 -56.588858 -56.588858 0.002982 7.8  kJ mol-1
Vibrational zero point energy (cm-1) 14982 7256 7256 -470 -5.6  kJ mol-1
Total         2.2  kJ mol-1