Data set 3B69

CCSD(T)/CBS three-body energies in 23x3 trimers

The data set contains 69 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.; Huang, Y.; Hobza, P.; Beran, G. J. O. J. Chem. Theory Comput. 2015.


Crystals from the Cambridge database, reoptimized with B3-LYP-D* with fixed lattice parameters

Reference energies

CCSD(T)/CBS, CP-corrected, frozen core, Helgaker extrapolation:
HF/aug-cc-pVQZ + dMP2/aug-cc-pV(T->Q)Z + dCCSD(T)/aug-cc-pVDZ


The data set is divided into following groups (by the contribution of dispersion (Low/Medium/High)):

Alternative reference data

The data set contains following sets of alternative reference values: