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(a) Comparison of the S0 (blue) and S1 (green) geometries calculated at the (TD)B3LYP/6-31G(d) level. (b) Molecular orbitals calculated at the B3LYP-D3BJ/Def2-TZVP (solvent toluene, PCM model) level; tert-butyl groups and methyl group at the phenanthrene unit of BN-[7]H are reduced to hydrogen atoms for simplicity.
