Data set GMTKN55_SCONF

Relative energies of sugar conformers

The data set contains 17 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. Goerigk, L.; Hansen, A.; Bauer, C.; Ehrlich, S.; Najibi, A.; Grimme, S. Phys. Chem. Chem. Phys. 2017, 19 (48), 32184–32215.


from Csonka etal JCTC 5, 2009, 679

Reference energies

DLPNO-CCSD(T) TightPNO CBS(aug-cc-pVTZ/aug-cc-pVQZ)