Data set GMTKN55_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. Goerigk, L.; Hansen, A.; Bauer, C.; Ehrlich, S.; Najibi, A.; Grimme, S. Phys. Chem. Chem. Phys. 2017, 19 (48), 32184–32215.

Geometries

from Csonka etal JCTC 5, 2009, 679

Reference energies

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