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

MP2/aug-cc-pVDZ

Dimer H Donor H Acceptor comment
H2OH2O water dimer H2O Water H2O Water

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.530207 -76.260910 -76.260910 0.008388 22.0  kJ mol-1
Vibrational zero point energy (cm-1) 9688 4491 4491 -707 -8.5  kJ mol-1
Total         13.6  kJ mol-1