Data set GMTKN55_UPU23

Relative energies between RNA-backbone conformers

The data set contains 23 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. H. Kruse, A. Mladek, K. Gkionis, A. Hansen, S. Grimme and J. Sponer, J. Chem. Theory Comput., 2015, 11, 4972-4991.
2. Goerigk, L.; Hansen, A.; Bauer, C.; Ehrlich, S.; Najibi, A.; Grimme, S. Phys. Chem. Chem. Phys. 2017, 19 (48), 32184–32215.

Geometries

Reference energies

DLPNO-CCSD(T)/CBS*//TPSS-D3(BJ)/def2-TZVP(COSMO)