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/aug-cc-pVTZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -132.832424 -76.342326 -56.480563 0.009536 25.0  kJ mol-1
Vibrational zero point energy (cm-1) 12609 4548 7302 -758 -9.1  kJ mol-1
Total         16.0  kJ mol-1