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-pVQZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -113.021643 -56.508184 -56.508184 0.005276 13.9  kJ mol-1
Vibrational zero point energy (cm-1) 15058 7295 7295 -468 -5.6  kJ mol-1
Total         8.3  kJ mol-1