Dataset of TDDFT calculated carbon K-Edge XAS of 318 oxidized coronene molecules
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https://zenodo.org/record/14988586
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资源简介：
Dataset contains the calculated carbon K-edge XAS line spectra data for each carbon atom in a dataset of 318 unique oxidized coronene molecules to represent graphene oxide. Spectra were generated using the ORCA electronic structure package (Neese, F., WIREs Computational Molecular Science 2012, 2, 73–78).
创建时间：
2025-03-07
