The aforementioned deductions derived from solvent approximations reveal variations in the photoexcitation pathways when modeled under gas phase conditions. In order to examine the influence of solvation,, we analyzed the excited state dynamics in the gas phase. This also enables a comparison between TDDFT and CASSCF calculations in the later section. A key difference between the gas-phase and solvated systems emerges in the ISC and the dynamics within the triplet manifold. Irrespective of the initial state of excitation, all isomers undergo population decay to the S 1 state, suggesting that solvation does not significantly influence the singlet state dynamics. This is evidenced by the observed similarity in the dynamics of 4-TP in its gas-phase and solvated models (see Figure ,f, and i). However, this similarity does not extend to 2-TP and 3-TP, where different conclusions are warranted.