Work

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

Year: 2021

Type: supplementary-materials

Abstract: 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.

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.4895417

Authors: Vennelakanti, Vyshnavi, Nandy, Aditya, Kulik, Heather J.

Institution: Massachusetts Institute of Technology

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W4394048338

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