Data set GMTKN55_ISOL24

Isomerisation energies of large organic molecules

The data set contains 24 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. L. Goerigk, S. Grimme, J. Chem. Theory Comput., 2011, 7, 291-309.
2. Goerigk, L.; Hansen, A.; Bauer, C.; Ehrlich, S.; Najibi, A.; Grimme, S. Phys. Chem. Chem. Phys. 2017, 19 (48), 32184–32215.

Geometries

Reference energies

DLPNO-CCSD(T) TightPNO CBS(def2-TZVPP/def2-QZVPP)
est. error: +/-0.2 kcal/mol