Data set S66x8

CCSD(T)/CBS interaction energies in organic noncovalent complexes - dissociation curves

The data set contains 528 items plottable as 66 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.

The geometry files for this data set contain metadata including the reference values.


  1. Řezáč, J.; Riley, K. E.; Hobza, P. J. Chem. Theory Comput. 2011, 7, 2427–2438.


Dissocation curves constructed by scaling the intermolecular distance in MP2/cc-pVTZ geometry (point 1.00)

Reference energies

Composite CCSD(T)/CBS, CP-corrected, Helgaker extrapolation, frozen core:
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: