The two solvation models (implicit acetonitrile solvation and microsolvation cluster in implicit aqueous solution) produce comparable results for each isomer. A comparison under gas phase conditions, while retains the general evolution of singlet and triplet states, reveals variations in the detailed aspects. These variations result from the changes in the electronic structures of the isomers across different chemical environments. The most significant discrepancies were found when comparing the TDDFT dynamics with CASSCF simulations, which can be attributed to differences in the theoretical approaches and their inherent limitations. Nevertheless, the experimental evidence investigated in the previous study is in agreement with the findings collected from the TDDFT based ESM D simulations of the implicit model. This suggests that our investigative approach is robust and merits further validation through experimental assessment of the dynamic behavior of the three constitutional isomers in both gaseous and solution environments.