Data set GMTKN30_ADIM6

interaction energies of n-alkane dimers

The data set contains 6 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.; Antony, J.; Ehrlich, S.; Krieg, H J. Chem. Phys. 2010, 132, 154104.

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.]