Table 2. HOMOs, LUMOs, and the HOMO–LUMO Gaps of All of the Designed Dyes (D0, D1, D1T, D1F, and D1P).
| energy level | D0 | D1 | D1T | D1F | D1P |
|---|---|---|---|---|---|
| HOMO | –2.97 | –5.30 | –5.31 | –5.31 | –5.31 |
| LUMO | –5.87 | –3.34 | –3.62 | –3.58 | –3.52 |
| band gap | –2.90 | –1.96 | –1.69 | –1.73 | –1.79 |
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