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
H2OH2O water dimer H2O Water H2O Water

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.692216 -76.342326 -76.342326 0.007565 19.9  kJ mol-1
Vibrational zero point energy (cm-1) 9819 4548 4548 -723 -8.7  kJ mol-1
Total         11.2  kJ mol-1