Label

E (au)

Dipole

(debye)

Rel. E (eV)

Size [nm]

UVVIS

lambda_max

E HOMO (eV)

E LUMO (eV)

Band gap

Si₉O₁₂D

−3508.809

13.10

0.00

0.582628

521.06

−6.33991

−4.04944

2.29048

Si₉O₁₂E

−3508.718

5.73

2.48

0.566746

435.83

−7.14633

−4.30199

2.84433

Si₉O₁₂B

−3508.713

1.59

2.61

0.593898

462.70

−7.86963

−4.38847

3.48116

Si₉O₁₂F

−3508.650

8.50

4.32

0.593296

495.66

−7.17001

−5.17457

1.99544

Si₉O₁₂H

−3508.636

1.00

4.70

0.566265

339.22

−8.42085

−4.56284

3.85801

Si₉O₁₂G

−3508.635

0.75

4.73

0.566545

306.33

−8.38434

−4.00138

4.38296

Si₉O₁₂C

−3508.627

0.53

4.94

0.566423

312.11

−8.57179

−4.40047

4.17132

Si₉O₁₂A

−3508.045

4.75

20.79

0.554920

589.87

−5.90535

−3.77692

2.12843