Computational dataset supporting the manuscript "Theoretical study of the effect of the inclusion of aromatic heterocyclic compounds in Cu(I) complexes: structure, optoelectronics, and adsorption properties, and their evaluation as dyes in DSSCs": optimized geometries, input/output files, and DSSC-index scripts

This dataset contains the computational files and numerical data supporting the manuscript entitled “Theoretical study of the effect of the inclusion of aromatic heterocyclic compounds in Cu(I) complexes: structure, optoelectronics, and adsorption properties, and their evaluation as dyes in DSSCs”, submitted to the Journal of Molecular Modeling. The deposited files are intended to improve the transparency, reproducibility, and reuse of the computational results reported in the study. The dataset includes optimized molecular geometries, representative input and output files, and scripts used for DSSC-index calculations. These files correspond to the computational workflow described in the manuscript and its Supplementary Information. Additional details on the theoretical methods, computational settings, and interpretation of the results are provided in the article and Supplementary Information.