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Relative energy and LUMO-HOMO energy gap (eV) of C76N2
| Isomers | Energy | L-H gap |
| 25,78-C76N2 | 0 | 3.4578 |
| 49,78-C76N2 | 0.1910 | 3.5315 |
| 28,78-C76N2 | 0.1949 | 3.4883 |
| 24,78-C76N2 | 0.2201 | 3.4749 |
| 6,78-C76N2 | 0.4185 | 3.4804 |
| 7,78-C76N2 | 0.5220 | 3.4461 |
| 48,78-C76N2 | 0.6620 | 3.5040 |
| 71,78-C76N2 | 0.6708 | 3.4325 |
| 68,78-C76N2 | 0.7798 | 3.3710 |
| 29,30-C76N2 | 2.4413 | 3.5174 |
| 70,71-C76N2 | 3.0077 | 3.5430 |
| 69,78-C76N2 | 3.3090 | 3.1795 |
| 73,78-C76N2 | 3.5660 | 3.5516 |
| 52,53-C76N2 | 4.0588 | 3.4670 |
| 47,48-C76N2 | 4.1177 | 3.6110 |
| 1,10-C76N2 | 4.8244 | 3.3802 |
