Structural properties of Cr[(dqp)2]3+

The uploaded 'electronic_properties' folder contains a geometry optimized at the DFT level of theory, which was used for TDDFT calculations in both the gas phase and with an acetonitrile (AcN) solvent model. It also includes a optimized geometry with D2 symmetry being applied to reduce the computational cost of the RASPT2 calculations. Additionally, the folder contains a spin density plot of the ground state, as well as charge density difference (CDD) plots of the excited states, obtained at the TDDFT level in both gas phase and AcN solvent model. The uploaded 'AIMD' folder contains DFT and constrained DFT trajectories.Acceptor_QM.xyz and Donor_QM.xyz represent the optimized geometries of the QM region at the minimum energy points of the acceptor and donor states, respectively.Acceptor_spin_density.cube and Donor_spin_density.cube are the corresponding spin density files, which can be visualized using VMD.Additionally, two videos illustrate the geometric changes near the minimum energy points.