Data for "Core-Level Spectroscopy Decodes Bond-Alternation Dynamics of Cyclo[18]Carbon"

This dataset contains the numerical data supporting the article"Core-Level Spectroscopy Decodes Bond-Alternation Dynamics ofCyclo[18]Carbon". The dataset includes ground-state and C1s-ionized potential-energy surfaces, C1s ionization potentials, simulated C1s NEXAFS spectra, HOMO-LUMO gaps, C1s orbital energies, and the numerical data used to generate the figures and tables in the main text and Supplementary Material. The calculations were performed using density functional theorywith the BP86, M06-2X, and ωB97XD functionals, together with the full-core-hole (FCH) and equivalent-core-hole (ECH) approaches, as described in the accompanying article.