Assessment of the KID Procedure on a Mo–oxo Complex, an Open–Shell System [post]

Jorge Martínez-Araya, Daniel Glossman-Mitnik
2020 unpublished
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,
more » ... 06-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.
doi:10.20944/preprints202007.0742.v1 fatcat:c2mxjytlabagbd7lfbxrh3246m