Parameters

CPA

TZA

GP

E_HOMO (eV)

−6.4496

−6.1312

−5.3947

E_LUMO (eV)

−0.8812

−1.7611

−2.1099

Energy gap ΔE (eV)

5.5685

4.3701

3.2848

Dipole moment µ (D)

10.2324

2.0366

8.3715

Ionization energy I (eV)

6.4496

6.1312

5.3947

Electron affinity A (eV)

0.8812

1.7611

2.1099

Electronegativity χ (eV)

3.6654

3.9462

3.7523

Hardness η (eV)

2.7842

2.1851

1.6424

Softness S (eV)⁻¹

0.3592

0.4576

0.6089

Fraction of electron transferred ΔN

0.2360

0.2366

0.3737

Electrophylicity index ω

2.4127

3.5634

4.2863

Total energy E_T (Ha)

−1581.1338

−1333.8295

−1787.3716