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Assessment of the KID Procedure on a Mo–oxo Complex, an Open–Shell System
Version 1
: Received: 29 July 2020 / Approved: 31 July 2020 / Online: 31 July 2020 (10:09:50 CEST)
How to cite: Martínez-Araya, J.; Glossman-Mitnik, D. Assessment of the KID Procedure on a Mo–oxo Complex, an Open–Shell System. Preprints 2020, 2020070742. https://doi.org/10.20944/preprints202007.0742.v1 Martínez-Araya, J.; Glossman-Mitnik, D. Assessment of the KID Procedure on a Mo–oxo Complex, an Open–Shell System. Preprints 2020, 2020070742. https://doi.org/10.20944/preprints202007.0742.v1
Abstract
The KID (Koopmans in DFT) procedure usually applies in organic molecules of the closed–shell type. We used the KID procedure in an open–shell system for the first time to choose the most suitable density functional to compute global and local reactivity descriptors coming from the Conceptual Density–Functional Theory. From a set of 18 density functionals spread from the second until the fourth rung of the Jacob’s ladder: BP86, B97-D, BLYP, CAM-B3LYP, M06-L, M11-L, MN12-L, B3LYP, PBE0, N12-SX, M06-2X, M11, MN12-SX, CAM-B3LYP, LC-ωHPBE, ωB97X-D, APFD, MN15 and MN15-L, we concluded that CAM-B3LYP provides the best outcome.
Keywords
KID protocol; Global Reactivity; Conceptual DFT; Kopmans’ Theorem; Mo–oxo Complexes; Hydrogen production
Subject
Chemistry and Materials Science, Theoretical Chemistry
Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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