Compounds

E_HOMO (eV)

E_LUMO (eV)

∆E_gap (eV)

I (eV)

A (eV)

1

−5.923

−2.493

3.431

5.923

2.493

2

−5.867

−2.564

3.303

5.867

2.564

3

−5.897

−2.454

3.443

5.897

2.454

4

−5.909

−2.471

3.438

5.909

2.471

5

−5.667

−2.361

3.306

5.667

2.361

6

−5.432

−2.428

3.004

5.432

2.428