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| Compound | HOMO–LUMO gap | E ST(v) | E ST(a) | SD(C) | SD(N) | SD(E) |
|---|---|---|---|---|---|---|
| Me2im | 5.86 | 4.30 | 3.75 | 82.8 | 5.5 | 5.5 |
| NOHC | 5.61 | 3.84 | 3.47 | 83.9 | 5.8 | 5.3 |
| NSHC | 4.62 | 3.34 | 2.92 | 79.4 | 5.5 | 9.0 |
| NSeHC | 4.28 | 3.07 | 2.66 | 78.4 | 5.4 | 10.1 |
| NTeHC | 3.73 | 2.67 | 2.27 | 75.4 | 4.7 | 13.0 |
