Data set GMTKN30_ACONF

relative energies of alkane conformers

The data set contains 15 items.


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.


  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: