In search of the best DFT functional for dealing with organic anionic species

Quantum chemical computational methods are thought to have problems in dealing with unstable organic anions. This work assesses the ability of different Density Functional Theory (DFT) functionals to reproduce the electron affinity and reduction potential of organic compounds. The performance of 23...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2017-03, Vol.19 (13), p.9189-9198
Hauptverfasser:	Borioni, José L, Puiatti, Marcelo, Vera, D Mariano A, Pierini, Adriana B
Format:	Artikel
Sprache:	eng
Schlagworte:	Anions Computation Electric vehicles Electrode potentials Electron affinity Functionals Mathematical models Searching
Online-Zugang:	Volltext
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