Data set GMTKN55_MCONF

Relative energies in melatonin conformers

The data set contains 51 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. U. R. Fogueri, S. Kozuch, A. Karton and J. M. L. Martin, J. Phys. Chem. A, 2013, 117, 2269-2277.

Geometries

SCS-MP2/cc-pVTZ

Reference energies

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