-Static and dynamical electronic-structure calculations: input and output files for the static calculations (DFT+U, DFT+U+V, r2SCAN, HSE, and PBE0) and for the dynamical DFT+U(omega) calculations. These files were produced with Quantum ESPRESSO and RESPACK and document the computational setups, workflows, and main raw outputs underlying the theoretical results.

-Processed HAXPES data for the figures: processed theoretical and experimental spectra used in the paper. The theoretical spectra were constructed as Gaussian-broadened weighted sums of projected densities of states, using experimental orbital photoemission cross sections, while the experimental spectra were extracted from the corresponding literature sources.

-Voigt analysis of the HAXPES spectra: fitting results from the Voigt-profile analysis. These data were used to analyze and compare the spectral features discussed in the paper.