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.
Dissocation curves constructed by scaling the intermolecular distance in CP-corrected MP2/cc-pVTZ(-PP) geometry (point 1.00)
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
The data set is divided into following groups (by the type of the interaction):