Simulated electronic properties of [Cr], [Mn]+ and [Fe]2+

Simulated ground and excited state propeties of the three isoelectronic complexes [Cr] (Nat. Chem., 2023, DOI: 10.1038/s41557-023-01297-9), [Mn]+ and [Fe]2+ as obtained at the B3LYP/def2svp level of theory within THF (PCM).

The folder of each complex contains the charge density differences (CDDs) of dipole-allowed transitions contrubuting to the electronic absorption, as well as key molecular frontier orbitals (exclusively for [Cr]).

The spin density of the relaxed triplet ground state (T1) and CDDs of spin and dipole allowed triplet-triplet transitions are given. These transitions are correlated to the excited-state absorption signals as investigated by transient absorption spectroscopy.

All fully relaxed equilibrium structures, i.e., S0 and T1 are given as xyz files within the respective folders.