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The Puzzling Monopentamethylcyclopentadienyltitanium(III) Dichloride Reagent: Structure and Properties

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Figure

Figure 1.  Perspective  view  of  2  with  thermal  ellipsoids  at  the  50%  probability  level
Figure 2.  Perspective  view  of  3  with  thermal  ellipsoids  at  the  50%  probability  level
Figure 3.  HOMO and  LUMO  involved in  the singlet  and  triplet  states  of 2  computed at  the CASSCF(2,3)/TZVP level
Figure 4.  CASPT2//CASSCF energy corrections in the singlet and triplet states of 2 over  the geometries optimized at the CASSCF level along the Ti–Ti distance
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