Table 1. Parameters (slope and intercept) of the Linear Models Applied to Calibrate xTB data (obtained with IPEA-xTB and sTDA-xTB for IP/EA and optical gaps, respectively) to DFT data, alongside Mean Absolute Errors of Calibrated Semiempirical Results vs DFT (B3LYP).

Property	Environment	Slope	Intercept	MAD after calibration (eV)
IP	Low dielectric	0.91	0.15	0.10
EA	Low dielectric	0.92	–1.05	0.06
IP and EA	Low dielectric	1.27	–0.32	0.18
IP	High dielectric	0.88	–0.24	0.08
EA	High dielectric	0.84	–0.75	0.06
IP and EA	High dielectric	1.02	–0.41	0.10
Optical Gap	Low dielectric	0.83	–0.21	0.13
Optical Gap	High dielectric	0.85	–0.25	0.13