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The procedure of using different DFT functionals for computing the geometry and the vertical excitations is not justified, despite it has been used in the past. In fact, it could get to improper errors deriving from the inconsistency between the calculations. The sentence "The consequence of computational simulation of the vertical transition energy shows that the computational consequence of the mPW1PW91 method is in well consistent with experimental value." is not justified. For the reasons reported in point 1. I do not believe this is a valid meter to validate the computational approach. Consistency between the evaluation of the geometries and the electronic properties is missing. HOMO and LUMO energy level are not enough to justify the onto-electronic or photophysical mechanisms. Furthermore, most of the time, the LUMO energy is not correct as computed by DFT. The authors should in fact calculate the electron affinity and the ionization potential values and then correct them with medium effects. Reporting the computed absorption spectra as curves instead of vertical lines, it is not justify. Which curve has been used (Gaussian or Lorentzian)? What are the curve parameters? In my opinion, the authors should only report vertical bars. |
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