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

HF/TZVP

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -191.152166 -76.056800 -115.087493 0.007873 20.7  kJ mol-1
Vibrational zero point energy (cm-1) 16077 4574 10923 -581 -6.9  kJ mol-1
Total         13.7  kJ mol-1