Benchmarking Structures and UV-Vis Spectra of Iron Complexes Against Experimental Data.

ABSTRACT: This benchmark study focuses on the evaluation of theoretical methodologies for geometry and ultraviolet-visible (UV-vis) spectral prediction of mononuclear iron coordination complexes. For this purpose, 17 structurally diverse iron complexes with experimentally determined X-ray structures and UV-vis absorption spectra were selected from the literature. For ground-state geometry, different computational approaches were evaluated: GFN1-xTB, BP86(D4), PBE(D4), revPBE(D4), OPBE(D4), TPSS(D4), r²SCAN, B97(D4), B3LYP/G(D4), TPSSh(D4), MN15, revM11, ωB97X(D4), HF-3c, r²SCAN-3c, and PBEh-3c. The meta-hybrid functional TPSSh(D4) delivers the best performance, establishing it as the preferred method for geometry optimizations of iron coordination complexes. For the prediction

SUBMITTER: Bertoloni RR 

PROVIDER: S-EPMC12621257 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature