Data set GMTKN30_ISO34

isomerization energies of small and medium-sized organic molecules

The data set contains 34 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. Grimme, S.; Steinmetz, M.; Korth, M. J. Org. Chem. 2007, 72, 2118-2126.

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.]