Energy* (a.u.)

Dipole (Debye)

Volume (ų)

E_HOMO (eV)

E_LUMO (eV)

SAHA-B

−880.321846

5.50

281.35

−8.83

1.60

SAHA-A

−880.342772

5.65

281.11

−8.74

1.56

SAHA-C

−880.346274

4.67

281.40

−8.17

1.58

SAHA-D

−880.365679

6.64

280.86

−8.30

1.54