. 2023 Apr 20;6(9):4862–4880. doi: 10.1021/acsaem.3c00362

Table 2. TD-MPW1K/6-311+G(2d,p) Emission Maxima (λ_cal^emi,max in nm), Emission Energies (E_emi in eV), Oscillator Strengths (f), and Orbital Contributions (%) to the Lowest Energy Transition of BDT Compounds in Toluene Solution.

compound	λ_cal^emi,max [nm]	E_emi [eV]	f	contribution [%]
BDT-H2	644	1.92	1.66	92 (L → H)
BDT-O2	667	1.86	1.72	91 (L → H)
BDT-S2	663	1.87	1.78	86 (L → H)
BDT-H1	626	1.98	1.46	90 (L → H)
BDT-O1	653	1.90	1.45	88 (L → H)
BDT-S1	649	1.91	1.47	86 (L → H)
BDT-AA	571	2.17	1.23	96 (L → H)

Table 2. TD-MPW1K/6-311+G(2d,p) Emission Maxima (λcalemi,max in nm), Emission Energies (Eemi in eV), Oscillator Strengths (f), and Orbital Contributions (%) to the Lowest Energy Transition of BDT Compounds in Toluene Solution.