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B3LYP geometry, transition metal

Computed chemical shifts (5s H, S N, S Pt, S Ru, S Rh) of transition-metal (M = Zn, Pd, Pt, Ru, Rh) complexes with a prototypical nitro-imidazole-based radiosensitizer, l,2-dimethyl-5-nitro-17/-imidazole, were reported at the GIAO-BP86 and B3LYP levels for BP86/ECP1-optimized geometries <2005HCA2705>. [Pg.162]

As a simple illustration of transition metal hybridization and Lewis-like structures, let us consider tungsten hexahydride (WHg) as a prototype of idealized sd hybridized bonding. The input file and chosen atomic numbering for the optimized (B3LYP/LANL2DZ-level) geometry of WHs are given in FO-4.16. [Pg.87]

GGA functionals are expected to provide reasonably accurate geometries for second-row transition metal complexes [28]. This is true for the PBE functional, giving a Ru-Cp ring distance that is shorter by only 0.013 A with respect to the experimental value. Corresponding errors of B3LYP and PBEO are -h0.021 A and -0.021 A,... [Pg.66]

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B3LYP

B3LYP geometry, transition metal structure

Transition metals geometry

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