Calculated values of optical parameters, i.e., λ_max, oscillator strength ICT and dipole moment of each molecule in chloroform.

Molecules	Exp. λmax (nm)	Calculated λmax (nm)	Excitation energies Ex (eV)	Oscillator strength (f)	Assignment	Dipole moment (D)
A3T-5	652	681	1.82	2.48	H → L (+99%)	4.2743
W1	—	674	1.83	2.51	H → L (+99%)	10.4578
W2	—	684	1.81	2.63	H → L (+99%)	10.4847
W3	—	686	1.80	1.72	H → L (+99%)	11.4462
W4	—	689	1.79	2.70	H → L (+99%)	7.7167
W5	—	691	1.79	2.48	H → L (+99%)	12.2511
W6	—	695	1.78	2.50	H → L (+99%)	3.8084
W7	—	697	1.77	2.67	H → L (+99%)	11.5581