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/6-31G*

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -132.589966 -76.207850 -56.372097 0.010018 26.3  kJ mol-1
Vibrational zero point energy (cm-1) 12607 4484 7337 -786 -9.4  kJ mol-1
Total         16.9  kJ mol-1