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Calculated Energies of Hydrogen Bonds

B3LYP/LANL2DZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -113.103528 -56.548282 -56.548282 0.006964 18.3  kJ mol-1
Vibrational zero point energy (cm-1) 0 7157 7157 14315 171.2  kJ mol-1
Total         189.5  kJ mol-1