Data set X40

CSCD(T)/CBS interaction energies of halogenated molecules

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

Geometries

MP2/cc-pVTZ(-PP), intermolecular distance interpolated from CCSD(T)/CBS dissociation curve

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)/heavy-aug-cc-PVTZ

Groups

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

• dispersion
• induction
• dipole_dipole
• stack
• X-bond
• X-pi
• H-bond

Alternative reference data

The data set contains following sets of alternative reference values:

• MP2/CBS
• dCCSD(T)/haDZ
• dCCSD(T)/haTZ
• MP2.5/CBS(aDZ)