Fig. 2.
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Singlet root energies from TDDFT for the individual components of two C8-2PAH systems (C8-2B and C8-2P), pyrene (C16H10), benzene (C6H6), and the doubly H-terminated C8 chain. Dipole oscillator strengths less than 0.01 are omitted in the graph. The vertical dashed line indicates the onset of the DIBs’ region that extends from ∼400 to ∼1800 nm.
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