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-pVQZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.765109 -76.378129 -76.378129 0.008850 23.2  kJ mol-1
Vibrational zero point energy (cm-1) 9793 4544 4544 -705 -8.4  kJ mol-1
Total         14.8  kJ mol-1