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/LANL2DZ

Dimer H Donor H Acceptor comment
H2OCH3OH water methanol dimer H2O Water CH3OH Methyl alcohol

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -191.372889 -76.135419 -115.223029 0.014441 37.9  kJ mol-1
Vibrational zero point energy (cm-1) 16039 4415 10808 -815 -9.8  kJ mol-1
Total         28.2  kJ mol-1