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Calculated Energies of Hydrogen Bonds

HF/TZVP

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -112.437173 -56.216641 -56.216641 0.003892 10.2  kJ mol-1
Vibrational zero point energy (cm-1) 15010 7278 7278 -453 -5.4  kJ mol-1
Total         4.8  kJ mol-1