Data set GMTKN30_IDISP

intramolecular dispersion interactions

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. Goerigk, L.; Grimme S. J. Chem. Theory Comput. 2010, 6, 107-126.
2. Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2011, 7 (2), 291–309.

Notes

Updated data as described in the GMTKN30 paper.

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.]