Data set GMTKN30_BSR36

bond separation reactions of saturated hydrocarbons

The data set contains 36 items.

Downloads

Here you can download the data set definition file (in YAML format), an archive of the geometries and a dictionary file assigning the system names to the geometry file.

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:

• HF/CBS [L. Goerigk, S. Grimme, Phys. Chem. Chem. Phys., 2011, 13, 6670-6688.]
• MP2/CBS [L. Goerigk, S. Grimme, Phys. Chem. Chem. Phys., 2011, 13, 6670-6688.]
• SCS-MP2/CBS [L. Goerigk, S. Grimme, Phys. Chem. Chem. Phys., 2011, 13, 6670-6688.]