XYZ files of geometry optimized structures of TTBrM-Cz, TTBrM-MeCz, and TTBrM-Me2Cz radicals and corresponding TD-DFT

Geometry optimizations were performed using DFT with the PBE0 hybrid functional (Gaussian: PBE1PBE) and the 6-311++G** basis set. Dispersion correction with Becke-Johnson damping was applied. Solvent effects were included using the SMD implicit solvation model with cyclohexane as solvent. TD-DFT calculations were subsequently performed on the optimized geometries at the same PBE0/6-311++G** level. The same dispersion correction and solvation model were employed in the excited state calculations.