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/aug-cc-pVTZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -113.027737 -56.511368 -56.511368 0.005002 13.1  kJ mol-1
Vibrational zero point energy (cm-1) 14969 7243 7243 -483 -5.8  kJ mol-1
Total         7.4  kJ mol-1