Benchmarking study of standard reduction potential of osmium(III) complexes with the new nqtcm-VDZP basis set

There is great interest in studying osmium complexes due to their applications, which range from antineoplastic activities to DSSC architectures. Therefore, this study aims to investigate the reduction potential of Os(III/II) complexes using computational protocols that validate the new nqtcm-VDZP basis set for their ligands. Benchmarking was performed by varying the DFT functionals, the ligand and metal basis sets, and the effect of the implicit solvent. The results for some complexes with bipyridine- and phenanthroline-derived ligands showed 𝛆⁰ values close to the experimental ones, with a smaller variation than that described in the literature (300 mV); the B3LYP/def2-SVP/nqtcm-VDZP/IEF-PCM(Pauling) level yielded the best results.