Data set Sulfur_x8

CCSD(T)/CBS interaction energies in complexes featuring sulfur

The data set contains 112 items plottable as 14 curves.

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. B. J. Mintz and J. M. Parks; J. Phys. Chem. A, 2012, 116 (3), pp 1086–1092

Reference energies

Composite CCSD(T)/CBS, CP-corrected, Helgaker extrapolation, frozen core:
HF/aug-cc-pVQZ
dMP2/aug-cc-pVTZ -> aug-cc-pVQZ
dCCSD(T)/aug-cc-pVTZ

Groups

The data set is divided into following groups (by the type of the interaction):

• H-bonds
• dispersion

Alternative reference data

The data set contains following sets of alternative reference values:

• MP2/CBS