No.

Compound

HOMO (eV)

LUMO (eV)

Binding energy

(Kcal/mol)

Total energy

(Kcal/mol)

Dipole moment (D)

1

L¹ C₁₈H₁₂N₆

−3.814

−2.479

−4430.410

−6.413 × 10⁵

3.2814

2

[V₃O₃(L¹)(SO₄)₃(EtOH)_1/2(H₂O)_3/2]

−5.897

−5.875

−8363.258

−2.455 × 10⁶

11.1456

3

[VO(L¹)(2,4-pentadionate)]Cl・4HCl

−6.027

−3.614

−6297.314

−9.60 × 10⁵

4.3354

4

[V₂O₂(L¹)(SO₄)₂(EtOH)_5/2]

−6.579

−4.080

−8174.541

−1.917 × 10⁶

12.2852

5

[V₂O₂(L¹)(SO₄)₂(EtOH)_3/2(H₂O)_1/2]

−5.248

−4.758

−7179.095

−1.867 × 10⁶

14.278

6

[VO(L¹)SO₄(H₂O)_3/2]・2.5H₂O

−4.373

−4.297

−5679.432

−1.277 × 10⁶

10.7288

7

[V₂O₂(L¹)(SO₄)₂(H₂O)]・H₂O

−5.053

−5.041

−5664.384

−1.769 × 10⁶

9.4451