Data set GMTKN55_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.

Geometries

Reference energies

W1h-val