Assessment of seventeen density functionals to estimate the global reactivity of C20 in the framework of the conceptual density functional theory

Rocío Marcoleta, Jorge I. Martínez-Araya

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

Resumen

A set of seventeen density functionals encompassing three Jacob's ladder rungs were analyzed to estimate the global reactivity of C20 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 ωB97X-D density functional surmounts the performance of the sixteen remaining density functionals. A comparison against the global reactivity of C60 revealed that C20 has a relative electron-accepting power that is about 1.2 eV lower than that of C60.

Idioma originalInglés
Número de artículo140005
PublicaciónChemical Physics Letters
Volumen806
DOI
EstadoPublicada - nov. 2022

Áreas temáticas de ASJC Scopus

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

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