Fig. 3. The computational strategy and methods used to study the prFMNim → prFMNket photoisomerization. DFT/B3LYP/DZP = density functional theory with the B3LYP functional and DZP basis set; TD-DFT/B3LYP/DZP = time-dependent density functional theory with the B3LYP functional and DZP basis set; PES = potential energy surface; TST = transition state theory; (S0/S1) = intersection of the S0 and S1 states; react, Int/prod = reactant, intermediate and product, respectively.
