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KID Procedure Applied on the [(PY(5)Me(2))MoO](+) Complex

[Image: see text] The KID (Koopmans in DFT) protocol usually applies in organic molecules of the closed-shell type. We used the KID procedure on an open-shell Mo-based system for the first time to choose the most suitable density functional to compute global and local reactivity descriptors obtained...

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Detalles Bibliográficos
Autores principales:	Glossman-Mitnik, Daniel, Martínez-Araya, Jorge I.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2020
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7711706/ https://www.ncbi.nlm.nih.gov/pubmed/33283103 http://dx.doi.org/10.1021/acsomega.0c04450

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