Chemical reactivity indices

Free acetate

[Cr^III(AC)₃]⁰

[Cr^VI(AC)₃]³⁺

E_HOMO (eV)

−3.13

−10.69

−25.56

E_LUMO (eV)

4.35

0.41

−18.26

E_g (eV)

7.48

11.10

7.30

Ionization potential I (eV)

3.13

10.69

25.56

Electron affinity A (eV)

−4.35

−0.41

18.26

Electronegativity χ (eV)

−0.61

5.14

21.91

Chemical hardness (η)

3.74

5.55

3.65

Chemical potential (μ)

0.61

−5.14

−21.91

Global electronegativity (ω)

0.05

2.380

66.30

Chemical softness S (eV)

0.27

0.18

0.27