Compound | EHOMO (eV) | ELUMO (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 | -- |