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| Optimized structure | HOMO (eV) | LUMO (eV) | Gap (eV) |
|---|---|---|---|
|
|
|
3.37 |
|
|
|
0.46 |
|
|
|
0.61 |
|
|
|
0.76 |
|
|
|
1.36 |
|
|
|
0.76 |
|
|
|
2.75 |
|
|
|
2.61 |
