Supporting Data for "Quantum Engineering of Mixed-Valence 1D Conjugated Polymers"

This dataset contains the raw and processed data supporting the results presented in the manuscript “Quantum Engineering of Mixed-Valence 1D Conjugated Polymers”. The archive includes density functional theory (DFT) geometry optimizations and single-point calculations performed on the NCNC-1DCP and NNCC-1DCP mixed-valence 1D conjugated polymers. Data are organized by material and, when relevant, by electronic configuration (AFM and FM). Each calculation directory contains the corresponding control.in, geometry.in, FHI-aims output files, job submission scripts, optimized geometries, and additional analysis files (band structures, spin-density maps, structural descriptors, and atomically partitioned spin populations). All calculations were carried out using the FHI-aims code (version 210226) with the PBE0 hybrid exchange–correlation functional and Tier-1 “light” NAO basis sets. Detailed information on calculation parameters and file contents is provided in the included README file. This dataset is intended to facilitate transparency, reproducibility, and reuse of the DFT calculations underlying the manuscript.