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/cc-pVDZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -132.647317 -76.237446 -56.398106 0.011765 30.9  kJ mol-1
Vibrational zero point energy (cm-1) 12594 4561 7294 -740 -8.8  kJ mol-1
Total         22.0  kJ mol-1