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Left: A dominant NTO pair (±0.03 isosurfaces), the associated singular value Λ, and the weighted transition dipole moment NTO contribution |μΛ| (e a0), for the spin-forbidden T1–S0 transition of [Ir(ppy)3]. SO-NTO analysis reported in ref (325). Right: Calculated Ce L3 edge for a cluster-embedded model of solid CeO2 vs experimental data.332 The figure is reproduced from ref (333) with permission from the Royal Society of Chemistry.
