Data set X40x10_extensions

Extensions of the X40 data set

The data set contains 10 items plottable as 1 curves.

References

  1. Unpublished results

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):