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.
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
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: