Data set GMTKN55_PArel

Relative energies in protonated isomers

The data set contains 20 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.

Geometries

PBEh-3c

Reference energies

CCSD(T)/CBS(def2-TZVPP,def2-QZVPP Helgaker/Halkier extrapol.)