The UV-Vis absorption spectra in Figure , derived from Wigner sampling, represent the valence excitations in the Franck-Condon region. In each model, the spectrum highlighted with black lines corresponds to absorption from the S(ππ * 1 ) state, as detailed in Tables and. The absorption cross-sections for various isomers complement the vertical excitations at the optimized ground state geometries. Although small variations may exist due to overlapping absorption regions, a consequence of distorted geometries in the Wigner distribution, these differences are inconsequential. Table also offers a comparison of the UV-Vis absorption features computed using TDDFT and CASSCF. Although there are discrepancies, the multiconfigurational theory is analogous to the density functional method in determining the essential properties. The variations in the (lower) excitation energies and shuffling of singlet and triplet electronic states are further explored in the analysis of ESM D simulations.