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. 2024 Apr 10;146(16):11272–11288. doi: 10.1021/jacs.4c00548

Figure 8.

Figure 8

(a) Optimized geometry of the lowest-lying triplet state starting from the Franck–Condon geometry. (b) Natural transition orbitals characterizing the T1 state at this geometry, called the T1SSlong state. (c) Transition-density matrix analysis of the T1SSlong state, showing its predominant 3LC character.