VEEs were calculated at the TD-X/IEFPCM/6-311+G(d,p) level of theory using the optimized neutral and deprotonated micro-solvated structures in water, where X is the functional used. In this study, we used the PBE0, ωB97X and CAM-B3LYP functionals for comparison. The S2 state is predicted to be directly populated upon UVA excitation of both the neutral and the deprotonated forms of 6MP. This state has ππ* character with an oscillator strength of ~0.5 in both the neutral and the deprotonated forms of 6MP (Figure T2(nπ*) and T1(ππ*) states are all predicted to play a relevant role in the electronic relaxation of 6MP, the nuclear coordinates of the four electronic states were also optimized at the TD-PBE0/IEFPCM/6-311+G(d,p) level of theory in water and their excited state absorption spectra were calculated at the TD-PBE0/CPCM/6-311+G(d,p) in the same solvent.