Data set GMTKN55_BSR36

Bond-separation reactions of saturated hydrocarbons

The data set contains 36 items.

Downloads

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.

References

1. Goerigk, L.; Hansen, A.; Bauer, C.; Ehrlich, S.; Najibi, A.; Grimme, S. Phys. Chem. Chem. Phys. 2017, 19 (48), 32184–32215.

Reference energies

DLPNO-CCSD(T), TightPNO, CBS(aug-cc-pVTZ/aug-cc-pVQZ)