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Electric field gradients of transition metal complexes from density functional theory : assessment of functionals, geometries and basis sets

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Figure

Table 1. EFG calculations with different functionals: Vzz values in au,a compared to gas-phase MW data
Table 2. B3LYP-computed EFGs (Vzz values in au) using different basis sets,a together with the mean absolute error (MAE)b with respect to aug-QZVPP (in parentheses: total number of basis functions for complex 5)

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