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Carbon K-edge spectra for several large molecules computed with LR-TDDFT (SRC2 functional189 and 6-31G* basis set,382,383 in black) in comparison to experimental near-edge x-ray absorption fine structure (NEXAFS, in red). The experimental data are from Refs. 384–387. Reprinted with permission from N. A. Besley, J. Chem. Theory Comput. 12, 5018 (2016). Copyright 2016 American Chemical Society.
