Since we want to screen a large chemical space, fast and accurate quantum mechanical methods are needed. Five semi-empirical methods are examined to evaluate their accuracy by calculating basic descriptors such as ionization energy, electron affinity, optical bandgap, and λ max,soln . These five methods are sTD-DFT , sTDA , sTD-DFT-xTB , sTDA-xTB , and GFN2-xTB (only for ionization energy and electron affinity). sTD-DFT and sTDA used ωB97x-D3 with the def2-SVP basis set , and the RIJCOSX approximation with the def2/J auxiliary basis set . To benchmark these methods, 150 NFAs and 50 donors from the filtered dataset with known properties are examined, each undergoing geometry optimization with GFN2-xTB and further calculations with semi-empirical methods.