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An overlay of DFT-optimized geometries of 1 and 2 in their ground-state singlet and triplet states, highlighting the prohibited distortion of 2 due to steric constraints. ΔG was obtained from CASSCF/QD-NEVPT2 electronic energies (see Section 2.1 of the Supporting Information); RMSD = root-mean-square deviation of atomic positions between superimposed structures of optimized singlet and triplet states.
