Compound

E_HOMO (eV)

E_LUMO (eV)

∆E (eV)

µ (D)

ΔG˚ (kJ/mol)

A

−4.311

−2.865

1.446

2.7991

−24.8

B

−4.315

−2.912

1.403

1.8939

236.5

C

−4.533

−3.101

1.432

3.1840

78.3

D

−4.213

−2.888

1.325

4.6478

34.2

CNT

−3.761

−2.979

0.782

0.3643

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