Molecule

Gibbs free energy (G)

ionization energy (I)

electron affinity (A)

chemical potential (μ)

energy gap (Eg)

(E)-1,3,3-triphenyltriazene

−858.937192

I = 5.36 eV

A = 2.19 eV

μ = 5.775 eV

Eg = 4.00 eV

[1,3, 3-triphenyltriaz-1-ene]⁺

−858.739828

Egα = 3.70 eV

Egβ = 2.29 eV

[1,3, 3-triphenyltriaz-1-ene]⁻

−859.017924

Egα = 2.67 eV

Egβ = 3.65 eV

(E)-3,3-diisopropyl-1-phenyltriazene

−632.712624

I = 5.31 eV

A = 1.62 eV

μ = 5.685 eV

Eg = 4.44 eV

[3,3-diisopropyl-1-phenyltriaz-1-ene]⁺

−632.518605

Egα = 4.09 eV

Egβ = 2.86 eV

[3,3-diisopropyl-1-phenyltriaz-1-ene]⁻

−632.769930

Egα = 2.86eV

Egβ = 4.27eV

(E)-(4-chlorophenyl)-3-cyclopentyltriazene

−1051.836040

I = 5.56 eV

A = 2.06 eV

μ = 6.0 eV

Eg = 4.38 eV

[1-(4-chlorophenyl)-3-cyclopentyltriaz-1-ene]⁺

−1051.632316

Egα = 4.03 eV

Egβ = 2.91 eV

[1-(4-chlorophenyl)-3-cyclopentyltriaz-1-ene]⁻

−1051.911916

Egα = 2.94 eV

Egβ = 4.33eV