return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Energies of Hydrogen Bonds

MP2=FULL/aug-cc-pVTZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -112.960779 -56.477491 -56.477491 0.005796 15.2  kJ mol-1
Vibrational zero point energy (cm-1) 14997 7245 7245 -506 -6.1  kJ mol-1
Total         9.2  kJ mol-1