Published June 2, 2021 | Version version 1

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