Data set X40

CSCD(T)/CBS interaction energies of halogenated molecules

The data set contains 40 items.


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.


  1. Řezáč, J.; Riley, K. E.; Hobza, P. J. Chem. Theory Comput. 2012, 8, 4285–4292.


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:
dMP2/aug-cc-pVTZ -> aug-cc-pVQZ


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

Alternative reference data

The data set contains following sets of alternative reference values: