Data set GMTKN30_O3ADD6

reaction energies, barrier heights, association energies for addition of O3 to C2H4 and C2H2

The data set contains 6 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. Zhao, Y.; Tishchenko, O.; Gour, J. R.; Li, W.; Lutz, J. J.; Piecuch, P.; Truhlar, D. G. J. Phys. Chem. A 2009, 113, 5786-5799.

Reference energies

CCSD(T)/CBS