Data set X40x10

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

The data set contains 400 items plottable as 40 curves.


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.


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


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