Data set X40x10

CSCD(T)/CBS interaction energies of halogenated molecules - dissociation curves

The data set contains 400 items plottable as 40 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. Řezáč, J.; Riley, K. E.; Hobza, P. J. Chem. Theory Comput. 2012, 8, 4285–4292.

Geometries

Dissocation curves constructed by scaling the intermolecular distance in CP-corrected MP2/cc-pVTZ(-PP) geometry (point 1.00)

Reference energies

Composite CCSD(T)/CBS, CP-corrected, Helgaker extrapolation, frozen core, pseudopotentials and the corresponding PP versions of the basis sets used for Br and I:
HF/aug-cc-pVQZ
dMP2/aug-cc-pVTZ -> aug-cc-pVQZ
dCCSD(T)/aug-cc-pVDZ

Groups

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