Table 1. Comparison of Computational and Experimental Vertical Absorption Spectra for P, Pz, TBP, Pc, SubP, SubPz, TBSubP, and SubPc^a.

	Q-band				Soret (B) band
	state	λmax	f	λmax exp.	state	λmax	f	λmax exp.
P	S1, S2	520.3	0.010	565b	S3, S4	354.1	1.370	398b
Pz	S1, S2	537.9	0.316	596c	S6, S7	323.2	0.226	343c
TBP	S1, S2	582.9	0.304	623b	S3, S4	368.1	1.603	422b
Pc	S1, S2	636.3	0.675	671c	S12, S13	297.0	1.139	348c
SubP	S1, S2	403.9	0.025	454d	S3, S4	304.2	0.855	341d
SubPz	S1, S2	425.7	0.221	497c	S9, S10	262.7	0.458	290c
TBSubP	S1, S2	461.0	0.308	514e	S3, S4	312.4	1.055	355e
SubPc	S1, S2	503.3	0.475	565c	S10, S11	262.9	0.866	305c

^aTDDFT Q and Soret (B) bands, computed absorption maxima (λ_max in nm), computed oscillator strengths (f), and experimental λ_max. Computational results were obtained considering the same solvent as that used in experiments.

^bIn ethanol from ref (129).

^cThese results were generated by our own experimental setup in THF. In the case of SubPz, the spectrum corresponds to the β-substituted SubPz (see Figure S2a).

^dIn dichloromethane (DCM) from ref (95).

^eIn dichloromethane (DCM) from ref (128).