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Calculated Energies of Hydrogen Bonds

HF/Def2TZVPP

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -112.446410 -56.221554 -56.221554 0.003302 8.7  kJ mol-1
Vibrational zero point energy (cm-1) 14916 7258 7258 -400 -4.8  kJ mol-1
Total         3.9  kJ mol-1