Assessment of the computational protocol to predict standard reduction potential of Pt(IV) complexes

Assessment of the computational protocol to predict standard reduction potential of Pt(IV) complexes

[Display omitted] •102 protocols studied in predicting the reduction potential of Pt(IV) complexes.•B3LYP/Pt-mDZP/jorge-DZP protocol presented an error of

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Veröffentlicht in:Computational and theoretical chemistry 2023-07, Vol.1225, p.114132, Article 114132
Hauptverfasser: Pinto, Larissa P.N.M., Sánchez Delgado, Giset Y., Dos Santos, Hélio F., Paschoal, Diego F.S.
Format: Artikel
Sprache:eng
Schlagworte:
Basis set
Cancer
Computational protocol
DFT
Pt(IV) complexes
Reduction potential
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Zusammenfassung:[Display omitted] •102 protocols studied in predicting the reduction potential of Pt(IV) complexes.•B3LYP/Pt-mDZP/jorge-DZP protocol presented an error of
ISSN:2210-271X
DOI:10.1016/j.comptc.2023.114132