Data set GMTKN_ISOL22

isomerization energies of large organic molecules

The data set contains 22 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. Huenerbein, R.; Schirmer, B.; Moellmann, J.; Grimme, S. Phys. Chem. Chem. Phys. 2010, 12, 6940-6948.

Reference energies

SCS-MP3/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.]