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/Def2TZVPP

Dimer H Donor H Acceptor comment
H2OCH3OCH3 water dimethylether dimer H2O Water CH3OCH3 Dimethyl ether

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -231.062626 -76.323532 -154.729023 0.010070 26.4  kJ mol-1
Vibrational zero point energy (cm-1) 22027 4506 16916 -605 -7.2  kJ mol-1
Total         19.2  kJ mol-1