Fig. 4 Correlation of SO-TD-DFT/PBE0 lowest singlet (left) and triplet (right) “spin-free” states
with “spin-orbit” states (middle) of [Re(I)(CO) 3 (bpy)] in solvent. Red, blue, and black arrows
indicate transitions with oscillator strengths larger than 0.01, 0.001–0.01, and 0.0005–0.001,
respectively (reprinted with permission from Heydova et al. [79]. Copyright 2012 American
Chemical Society)
Fig. 5 Correlation of (a) SO-MS-CASPT2 and (b) SO-TD-DFT between singlet (left) and triplet
(right) “spin-free” states and “spin-orbit” states (middle) of [Re(imidazole)(CO) 3 (phen)]
+ . Red,
blue, and black arrows indicate transitions with oscillator strengths larger than 0.01, 0.001–0.01,
and 0.0005–0.001, respectively (adapted from Bakova et al. [76])
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