Table 1 DeepHL-predicted HOMO and LUMO energies and DLOS-predicted optical and photophysical properties of TDBA-pyCz and DPAc-Cz (Experiment / Prediction).

TDBA-pyCz in CH₂Cl₂

−5.71^a / −5.67

−2.64^a / −2.74

387^b / 379^c

404^b / 426^c

–^e / 62^c

TDBA-pyCz in toluene

–^e / −5.71

–^e / −2.79

387^b / 381^c

404^b / 416^c

60^d / 72^c

TDBA-pyCz film

−5.93^a / −5.84

−2.95^a / −2.93

389^b / 382^c

420^b / 446^c

18^d / 36^c

TDBA-pyCz-doped DPAc-Cz film

–^e / −5.85

–^e / −2.94

343^b / 394^c

415^b / 441^c

39^d / 74^c

DPAc-Cz in CH₂Cl₂

−5.15^a / −5.29

−1.75^a / −2.05

342^b / 320^c

383^b / 396^c

–^e / 25^c

DPAc-Cz in toluene

–^e / −5.36

–^e / −2.14

342^b / 317^c

372^b / 385^c

34^d / 26^c

DPAc-Cz film

−5.50^a / −5.59

−2.10^a / −2.37

343^b / 329^c

379^b / 404^c

21^d / 37^c