Data set GMTKN30_CYCONF

relative energies of cysteine conformers

The data set contains 10 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. Wilke, J. J.; Lind, M. C.; Schaefer III, H. F.; Csaszar, A. G.; Allen, W. D. J. Chem. Theory Comput. 2009, 5, 1511-1523.

Geometries

MP2/aug-cc-pV(T+d)Z

Reference energies

Focal point analysis using MP2 extrapolated from basis sets up to aug-cc-pV(5+d)Z, CCSD(T) correction in cc-pVTZ or aug-cc-pVTZ (not clear from the paper)

Alternative reference data

The data set contains following sets of alternative reference values: