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
H2OCH3OCH3 water dimethylether dimer H2O Water CH3OCH3 Dimethyl ether

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -230.158823 -75.973965 -154.175098 0.009760 25.6  kJ mol-1
Vibrational zero point energy (cm-1) 22178 4182 16949 -1048 -12.5  kJ mol-1
Total         13.1  kJ mol-1