Table 4. VIPs, AIPs, VEAs and AEAs calculated at the B3LYP/6-311** level (eV).
| Molecules | VIP | AIP | VEA | AEA |
|---|---|---|---|---|
| C5-PyDI | 7.59 | 7.51 | 1.87 | 2.00 |
| C6-PyDI | 7.59 | 7.51 | 1.88 | 2.01 |
| t-C5-PyDI | 7.34 | 7.25 | 1.84 | 1.96 |
| t-C6-PyDI | 7.32 | 7.23 | 1.83 | 1.95 |
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