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

CCD/aug-cc-pVTZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -112.947099 -56.471177 -56.471177 0.004744 12.5  kJ mol-1
Vibrational zero point energy (cm-1) 15037 7285 7285 -467 -5.6  kJ mol-1
Total         6.9  kJ mol-1