*3.3. DFT Calculations*

All DFT calculations were performed using the Gaussian 16 package of programs [63]. The geometries of the model compounds were optimized using three DFT functions: B3LYP, wB97XD, and MN15 at 6-311G(d,p) basis set. All stationary points were identified as stable minima by frequency calculations. Geometry optimization was achieved using the normal criteria defined in Gaussian 16. TD-DFT calculations were performed using two different levels of theory B3LYP/6-311G(d,p) and MN15/6-311G(d,p) in both chloroform and gas-phase. All structures were optimized without any symmetry assumptions. For further computational details, see Supplementary Materials.
