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

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

Resumen

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.

Idioma originalInglés
Páginas (desde-hasta)354-359
Número de páginas6
PublicaciónChemical Physics Letters
Volumen715
DOI
EstadoPublicada - 1 ene 2019

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

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