Data set GMTKN55_PCONF21

Relative energies in tri- and tetrapeptide conformers

The data set contains 18 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. A L. Goerigk, S. Grimme, J. Chem. Theory Comput., 2010, 6, 107-126.
  2. D. Reha; H. Valdes; J. Vondrasek; P. Hobza; A. Abu-Riziq; B. Crews; M. S. de Vries, Chem. Eur. J. 2005, 11, 6803-6817.
  3. Goerigk, L.; Hansen, A.; Bauer, C.; Ehrlich, S.; Najibi, A.; Grimme, S. Phys. Chem. Chem. Phys. 2017, 19 (48), 32184–32215.


Reference energies

DLPNO-CCSD(T) TightPNO settings CBS(aug-cc-pVTZ/aug-cc-pVQZ)
estimated uncertainty: +/- 0.1 kcal/mol