Data set GMTKN_CYCONF

relative energies of cysteine conformers

The data set contains 10 items.

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: