Computationally derived HOMO and LUMO energies, vertical transitions, and oscillator strengths from DFT at the M06-2X/6-311G(d,p) level of theory. Dyes are coded by their aryl substituents.

Dyes	HOMO (eV)	LUMO (eV)	Orbitals	% Cont.	Vertical transition (nm | eV)	Oscillator strength
p-CN	−8.65	−3.23	H → L	96%	347 | 3.57	0.4667
TMS-thio	−7.41	−2.68	H → L	98%	421 | 2.95	0.5452
TAA-OHx	−6.13	−2.29	H → L	91%	495 | 2.51	0.7089
			H-2 → L	6%
Ar-Ar-ester	−7.79	−2.75	H → L	90%	374 | 3.32	0.7356
			H-2 → L	2%
			H-4 → L	4%
Tolyl	−8.15	−2.60	H → L	97%	343 | 3.61	0.2192
DMA	−6.50	−2.18	H → L	96%	456 | 2.72	0.5018
TAA-(m-CF3)4	−7.58	−3.04	H → L	87%	406 | 3.05	0.7081
			H-2 → L	8%
p-OHx	−7.38	−2.47	H → L	97%	394 | 3.15	0.3991