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

CCSD(T)_cp_opt/3-21G

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -131.726046 -75.717035 -55.997754 0.011256 29.6  kJ mol-1
Vibrational zero point energy (cm-1) 12668 4304 7352 -1012 -12.1  kJ mol-1
Total         17.4  kJ mol-1