Assessment of a set of twelve density functionals to estimate the global reactivity of myricetin through the Koopmans’ theorem
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A set of twelve density functionals encompassing Jacob's ladder rungs (GGA, MGGA, HGGA, HMGGA and DHGGA) were analyzed to estimate the myricetin's global reactivity by Koopmans’ theorem considering as a reference the finite difference approximation which is the most accurate way to compute some well-known global reactivity descriptors. Our findings revealed that the N12-SX density functional overcomes the results quality coming from other very common density functionals. Hereafter, these results confidently allow the use of the N12-SX to conduct calculations. © 2018 Elsevier B.V.
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