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

Claudia Sandoval-Yañez, Jorge I. Martínez-Araya

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Pages (from-to)354-359
Number of pages6
JournalChemical Physics Letters
Volume715
DOIs
Publication statusPublished - 1 Jan 2019

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Ladders
functionals
reactivity
theorems
estimates
ladders
approximation
myricetin

Keywords

  • Conceptual DFT
  • Flavonoids
  • Global reactivity
  • Koopmans’ theorem
  • Myricetin

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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abstract = "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.",
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AB - 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.

KW - Conceptual DFT

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