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| structure | HOMO (eV) | LUMO (eV) | Eg (eV) | EFL (eV) | QNBO (e) |
|---|---|---|---|---|---|
| Ca12O12 | –5.1114 | –0.9938 | 4.1176 | –3.0526 | |
| CO2@Ca12O12 | –5.3900 | –1.2109 | 4.1791 | –3.3005 | –0.722 |
| SO2@Ca12O12 | –5.4012 | –1.2204 | 4.1808 | –3.3108 | –0.532 |
| NO2@Ca12O12 | –5.6023 | –3.5753 | 2.0270 | –4.5888 | –0.125 |
