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• W2025454925 abstract "In this paper we report the results of a comparative theoretical study at the CASSCF/CASPT2 and DFT levels of the potential energy surface associated with bis(ethylene)−nickel complexes. The computations predict the existence on the potential surface of only one minimum of D2d symmetry: the other critical points located on the surface (corresponding to structures of C2v and D2h symmetries) are saddle points of higher order. The results have pointed out that (i) the inclusion of dynamic correlation does not change the topology of the surface; (ii) the DFT approach provides for these systems results very similar to those obtained at the CASSCF/CASPT2 level; (iii) an effective core potential (ECP) basis (LANL2DZ) can provide a reliable description for these metal−olefin clusters. The second and third points are of particular interest since they indicate that it is possible to use a cheap approach (DFT with an ECP basis) to investigate larger nickel−olefin clusters with bulky ligands on the metal atom, as those involved in catalyzed cycloaddition reactions." @default.
• W2025454925 created "2016-06-24" @default.
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• W2025454925 date "1997-08-01" @default.
• W2025454925 modified "2023-10-17" @default.
• W2025454925 title "Comparison between CASPT2 and DFT in the Study of Ni(C₂H₄)₂ Complexes" @default.
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• W2025454925 doi "https://doi.org/10.1021/jp970998t" @default.
• W2025454925 hasPublicationYear "1997" @default.
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