Chemical reactivity Indices

Ti

V

Cr

Mn

Fe

Co

Ni

Cu

Zn

E_HOMO (eV)

−8.00

−8.05

−7.16

−7.97

−7.18

−7.92

−7.97

−7.92

−8.00

E_LUMO (eV)

−5.44

−5.22

−5.47

−4.82

−5.01

−4.65

−4.65

−4.87

−4.71

E_g (eV)

2.56

2.83

1.69

3.15

2.17

3.27

3.32

3.05

3.29

Ionization Potential I (eV)

8.00

8.05

7.16

7.97

7.18

7.92

7.97

7.92

8.00

Electron affinity A (eV)

5.44

5.22

5.47

4.82

5.01

4.65

4.65

4.87

4.71

Electronegativity χ (eV)

6.72

6.64

6.32

6.40

6.09

6.29

6.31

6.40

6.36

Global Hardness (η)

1.28

1.42

0.85

1.58

1.09

1.64

1.66

1.53

1.65

Chemical Potential (μ)

−6.72

−6.64

−6.32

−6.40

−6.09

−6.29

−6.31

−6.40

−6.36

electrophilic indexe (ω)

17.64

15.52

23.50

12.96

17.01

12.06

11.99

13.39

12.26

Global Softness S (eV)

0.39

0.35

0.59

0.31

0.46

0.31

0.30

0.33

0.31