Molecules

Homo eV

Lumo eV

Homo-lumo gap ∆(eV)

Chemical hardness (η)

Dipole moment µ (Debye)

fac-cis

−8.2584

−2.2746

5.9838

2.9919

7.6920

mer-cis

−8.2682

−2.5070

5.7612

2.8806

6.3862

mer-trans

−7.7153

−2.2888

5.4265

2.7133

12.5112