Published June 2, 2021
| Version version 1
Dataset
Open
Supplementary Information for "The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts"
Description
Coordinates and total electronic energies of all structures used in this work, codes used to compute reaction energies and corresponding linearized exchange sensitivities, reference molecule energetics by Hartree-Fock exchange fraction, Hartree-Fock exchange dependent reaction energies by catalyst, and linearized exchange sensitivities of reaction energies, and spin splitting energetics of intermediates.
Files
SI_Zip_Materials.zip
Files
(48.9 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:1f2ea1cc9f9830f5823865c9d685a86e
|
48.9 MB | Preview Download |