Data set GMTKN30_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. Csonka, G. I.; French, A. D.; Johnson, G. P.; Stortz, C. A. J. Chem. Theory. Comput. 2009, 5, 679-692
  2. Goerigk, L.; Grimme S. J. Chem. Theory Comput. 2010, 6, 107-126.



Reference energies

CCSD(T)/CBS constructed from:
AnGol15 subset: MP2/aug-cc-pV(D->T)Z + dCCSD(T)/cc-pVDZ
GLC4 subset: MP2/aug-cc-pV(T->Q)Z + CCSD(T)/cc-pVTZ

Alternative reference data

The data set contains following sets of alternative reference values: