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_cp/6-31G*

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -230.707242 -76.196848 -154.503455 0.006939 18.2  kJ mol-1
Vibrational zero point energy (cm-1) 22128 4447 17014 -667 -8.0  kJ mol-1
Total         10.2  kJ mol-1