Data set 3B69_dimers

All dimers from the 3B69 set of trimers

The data set contains 207 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: