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Supplementary Information for "The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts"

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Zenodo2021-06-03 更新2026-05-25 收录
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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.

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2021-06-03
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