Assessment of a set of twelve density functionals to estimate the global reactivity of myricetin through the Koopmans’ theorem

dc.contributor.author	Sandoval-Yañez C.
dc.contributor.author	Martínez-Araya J.I.
dc.date.accessioned	2020-09-02T22:28:03Z
dc.date.available	2020-09-02T22:28:03Z
dc.date.issued	2019
dc.identifier	10.1016/j.cplett.2018.11.056
dc.identifier.citation	715, , 354-359
dc.identifier.issn	00092614
dc.identifier.uri	https://hdl.handle.net/20.500.12728/6179
dc.description	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.
dc.language.iso	en
dc.publisher	Elsevier B.V.
dc.subject	Conceptual DFT
dc.subject	Flavonoids
dc.subject	Global reactivity
dc.subject	Koopmans’ theorem
dc.subject	Myricetin
dc.subject	Finite difference method
dc.subject	Flavonoids
dc.subject	Conceptual DFT
dc.subject	Density functionals
dc.subject	Finite difference approximations
dc.subject	Global reactivity descriptors
dc.subject	Myricetin
dc.subject	Density functional theory
dc.title	Assessment of a set of twelve density functionals to estimate the global reactivity of myricetin through the Koopmans’ theorem
dc.type	Article

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