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=FULL/cc-pVTZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.674527 -76.332261 -76.332261 0.010005 26.3  kJ mol-1
Vibrational zero point energy (cm-1) 9748 4516 4516 -717 -8.6  kJ mol-1
Total         17.7  kJ mol-1