Research Article
The Electronic Structure of Graphene Nanoislands: A CAS-SCF and NEVPT2 Study
Table 5
Orbital energies (
) and occupancies (
) at RHF level for R_
n.
| | Molecule | Orbital | Orbital | STO-3G | | Symmetry | | |
| | R_2 | HOMO | | | 2.0000 | | LUMO | | | 0.0000 |
| | R_3 | HOMO | | | 2.0000 | | LUMO | | | 0.0000 |
| | R_4 | HOMO | | | 1.0000 | | HOMO-1 | | | 1.0000 |
| | R_5 | HOMO | | | 1.0000 | | HOMO-1 | | | 1.0000 | | HOMO-2 | | | 1.0000 | | HOMO-3 | | | 1.0000 |
| | R_6 | HOMO | | | 1.0000 | | HOMO-1 | | | 1.0000 | | HOMO-2 | | | 1.0000 | | HOMO-3 | | | 1.0000 |
|
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