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| Inh. | Charge | E HOMO/(eV) | E LUMO/(eV) | η/(eV) | χ/(eV) | ΔN |
|---|---|---|---|---|---|---|
| HASI | 0 | −4.6845 | −0.1311 | 2.2767 | 2.4078 | 0.5298 |
| AA | 0 | −5.9014 | −2.1909 | 1.8552 | 4.0462 | 0.2085 |
| SDBS | 0 | −5.7762 | −2.0349 | 1.8706 | 3.9055 | 0.2444 |
| SDP | 0 | −5.7917 | −1.8783 | 1.9567 | 3.8350 | 0.2517 |
| AA | −1 | 0.1996 | 2.7049 | 1.2527 | −0.1996 | 2.0035 |
| SDBS | −1 | −1.0811 | 1.8883 | 1.4847 | 1.0811 | 1.2591 |
| SDP | −1 | −0.3738 | 4.4561 | 2.4149 | 0.3738 | 0.9206 |
