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

PBEPBEultrafine/cc-pVDZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -112.964055 -56.477559 -56.477559 0.008937 23.5  kJ mol-1
Vibrational zero point energy (cm-1) 15029 7258 7258 -514 -6.1  kJ mol-1
Total         17.3  kJ mol-1