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. Author manuscript; available in PMC: 2012 Jul 18.
Published in final edited form as: Inorg Chem. 2011 Jun 16;50(14):6637–6648. doi: 10.1021/ic200522r

Figure 5.

Figure 5

Geometries (bond distances in Å) for key species, for Model-2 (acetonitrile as the axial ligand, catalyst and solvent), at the B3LYP/B1 level, for the quintet (Q) and triplet (T) states.