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The reported values do not include the calculation with the 3-21g basis set
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Results of the DFT calculations obtained using the 6-311g basis set for vanadium and 6-31g(d) for the other elements.
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For example, in the couple III of Table S1 A ∥ calcd. for [VO(bpb, equatorial donor set (Npyr, N, N, Npyr) and total equatorial charge -2] has been obtained from A∥ exptl. of [VO(hypyb, 156.1 × 10-4 cm-1[21e, equatorial donor set (N pyr, N, N, Oar, and total equatorial charge -3] with this formula: A∥ calcd, VO(bpb), A∥ exptl, VO(hypyb), A∥(O-ar, A ∥(Npyr, 156.1 × 10-4 cm -1, 38.9 × 10-4 cm-1, 40.7 × 10-4 cm-1, 157.9 × 10-4 cm -1. Subsequently, A∥ calcd, 157.9 × 10-4 cm-1) has been compared with A
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[21b,21i] The reduction is 8.9%.
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