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

PBEPBE/aug-cc-pVDZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -112.994406 -56.494418 -56.494418 0.005570 14.6  kJ mol-1
Vibrational zero point energy (cm-1) 15002 7248 7248 -505 -6.0  kJ mol-1
Total         8.6  kJ mol-1