Data set L7

CCSD(T) or QCISD(T) interaction energies in large noncovalent complexes

The data set contains 7 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. Sedlak, R.; Janowski, T.; Pitoňák, M.; Řezáč, J.; Pulay, P.; Hobza, P. J. Chem. Theory Comput. 2013, 9, 3364–3374.

Reference energies

CSD(T) or QCISD(T), composite extrapolation (from basis set of limited size)


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: