Compound 1

Compound 2

Ionization energy (I) (eV)

6.207

5.543

Electron affinity (A) (eV)

0.181

0.855

Chemical potential (μ) (eV)

−3.194

−3.199

Chemical hardness (η) (eV)

3.013

2.344

Energy gap (eV)

6.026

4.688

Electrophilicity index (ω) (eV)

1.690

2.182