Supplementary Information for "The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts"
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https://zenodo.org/record/4895417
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资源简介:
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.
创建时间:
2021-06-04



