Data set GMTKN_BSR36

bond separation reactions of saturated hydrocarbons

The data set contains 36 items.

References

  1. S. N. Steinmann, G. Csonka, C. Corminboeuf, J. Chem. Theory Comput., 2009, 5, 2950-2958.
  2. Krieg, H.; Grimme, S. Mol. Phys. 2010, 108, 2655-2666.

Reference energies

CCSD(T)/CBS

Alternative reference data

The data set contains following sets of alternative reference values: