Data set GMTKN_BH76RC

reaction energies of the BH76 set

The data set contains 30 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.; Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 2715-2719
2. Zhao, Y.; González-García, N.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 2012-2018.