Optimized structures of imine-linked donor-acceptor covalent organic frameworks
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Structures of covalent organic frameworks (COFs) optimized using PBE+D3. Includes the pure COFs, protonated versions (with ascorbate as the anion), and intermediates of the oxygen evolution and hydrogen evolution reactions. The COFs were experimentally described by Yang et al., Nature Commun. 13, 6317, 2022 (DOI: 10.1038/s41467-022-33875-9). This set of files is part of a manuscript published in Phys. Chem. Chem. Phys: https://doi.org/10.1039/D4CP02019G
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2024-07-08
