Data set GMTKN30_ACONF

relative energies of alkane conformers

The data set contains 15 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. Gruzman, D.; Karton, A.; Martin J. M. L. J. Phys. Chem. A 2009, 113, 11974-11983

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.]