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Table C.1

Calculated excited state transitions of the protonated (O)PAHs using Gaussian16 at the CAM-B3LYP/def2TZVP level of theory.

Pentacene PQ PT ANQ PHQ





λ [nm] fosc λ [nm] fosc λ [nm] fosc λ [nm] fosc λ [nm] fosc
S0 → S1 520.10 0.0204 474.56 0.3867 467.49 0.0000 454.08 0.0000 571.55 0.0308
S0 → S2 481.12 0.5193 437.34 0.0401 446.77 0.0000 400.44 0.0583 411.62 0.0000
S0 → S3 400.75 0.6989 409.57 0.0000 419.60 0.0842 363.51 0.1705 401.56 0.0931
S0 → S4 300.66 0.0008 408.41 0.3518 408.78 0.0002 344.15 0.1421 329.08 0.0780
S0 → S5 273.77 0.1290 312.89 0.0234 390.60 0.0000 265.49 0.1488 285.81 0.1940
S0 → S6 268.29 0.0039 301.44 0.2843 382.55 0.0062 254.70 0.0000 244.87 0.0002
S0 → S7 255.23 0.1484 289.05 0.0000 374.14 0.3002 229.77 0.3930 242.78 0.0964
S0 → S8 250.84 0.1131 274.19 0.0995 348.35 0.0000 225.98 0.0002 238.63 0.0000
S0 → S9 248.53 0.1513 269.07 0.1509 347.53 0.1680 221.25 0.0001 235.09 0.3862
S0 → S10 241.87 0.0002 265.04 0.7989 296.84 0.0000 220.24 0.1254 217.34 0.0544

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