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/6-311+G(3df,2pd)

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -132.821958 -76.336385 -56.476104 0.009469 24.9  kJ mol-1
Vibrational zero point energy (cm-1) 13093 4737 7553 -803 -9.6  kJ mol-1
Total         15.3  kJ mol-1