Data set GMTKN30_SCONF

relative energies of sugar conformers

The data set contains 17 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. 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.

Geometries

B3LYP/6-31+G*

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: