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The energy of HOMOs, LUMOs, and Egap at B3LYP/6–31 G (d, p) level of theory for the compounds Di (i = 1–6) and R. In the parenthesis, the experimental values are given.
| Dye | EHOMO | ELUMO | Egap |
|---|---|---|---|
| R | -5.01 (-5.07) | -2.88 (-2.88) | 2.13 (2.19) |
| D1 | -5.20 | -3.33 | 1.87 |
| D2 | -5.15 | -3.40 | 1.76 |
| D3 | -5.20 | -3.25 | 1.96 |
| D4 | -5.16 | -3.41 | 1.75 |
| D5 | -5.16 | -3.73 | 1.43 |
| D6 | -5.03 | -3.50 | 1.53 |
