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

HF/aug-cc-pVQZ

Dimer H Donor H Acceptor comment
H2ONH3 Water Ammonia Dimer H2O Water NH3 Ammonia

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -132.298370 -76.066676 -56.224504 0.007191 18.9  kJ mol-1
Vibrational zero point energy (cm-1) 12518 4590 7263 -664 -7.9  kJ mol-1
Total         10.9  kJ mol-1