Combinations

Dipole Moment (Debye)

HOMO (eV)

LUMO (eV)

HOMO-LUMO Gap (eV)

Hardness (eV)

Softness (eV)

FeSO₄

4.9631

−8.0148

−4.6970

3.3178

1.6595

0.6026

ZnO

5.0264

−7.2905

−4.2994

2.9911

1.4956

0.6686

ZnSO₄

7.0110

−8.3397

−5.6224

2.7173

1.3587

0.7360

TSP

5.3899

−8.0676

−1.9138

6.1538

3.0769

0.3250

TSP-FeSO₄

5.5839

−7.7172

−3.8969

3.8203

1.9102

0.5235

TSP-ZnO

9.8717

−7.1171

−2.8196

4.2975

2.1488

0.4654

TSP-ZnSO₄

12.073

−7.6456

−3.4025

4.2431

2.1216

0.4713

DAP

5.0713

−7.1400

−0.4327

6.7073

3.3537

0.2982

DAP-FeSO₄

5.1759

−6.2545

−2.2202

4.0343

2.0172

0.4957

DAP-ZnO

8.1366

−6.7022

−1.2580

5.4442

2.7221

0.3674

DAP-ZnSO₄

7.3715

−7.6206

−2.1766

5.4440

2.7220

0.3673