Data set GMTKN55_YBDE18

Bond-dissociation energies in ylides

The data set contains 18 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. Y. Zhao, H. T. Ng, R. Peverati, D. G. Truhlar, J. Chem. Theory Comput. 2012, 8, 8, 2824–2834
2. Goerigk, L.; Hansen, A.; Bauer, C.; Ehrlich, S.; Najibi, A.; Grimme, S. Phys. Chem. Chem. Phys. 2017, 19 (48), 32184–32215

Geometries

from Truhlar et al JCTC 2012, 8, 2824: MP2/aug-cc-pVTZ

Reference energies

W2-F12