The measured HOMO and LUMO energies of the four compounds.
| Th4CN | Py4CN | 3Be4CN | 4Be4CN | |
|---|---|---|---|---|
| IP value (HOMO) (eV) | −5.94 | −6.62 | −6.53 | −6.09 |
| Bandgap (eV) | 2.40 | 2.97 | 3.32 | 2.79 |
| LUMO (eV) | −3.54 | −3.65 | −3.21 | −3.30 |
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