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

B3LYPultrafine_cp_opt/3-21G

Dimer H Donor H Acceptor comment
CH3OHH2O methanol water dimer CH3OH Methyl alcohol H2O Water

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -191.060251 -115.073594 -75.973965 0.012692 33.3  kJ mol-1
Vibrational zero point energy (cm-1) 15772 10747 4182 -844 -10.1  kJ mol-1
Total         23.2  kJ mol-1