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Table A.2.
Raw resonance wavelengths (in μm) of dehydrogenated coronene C24 IR active normal modes at the DFT and SCC-DFTB levels.
| Raw | Raw | Corrected |
|---|---|---|
| B3LYP/pc-1 | SCC-DFTB | SCC-DFTB |
| 24.2 | 29.0 | 28.4 |
| 21.8 | 21.4 | 22.1 |
| 12.4 | 11.0 | 12.3 |
| 9.5 | 8.2 | 9.4 |
| 6.5 | 5.8 | 6.8 |
Notes. The corrected SCC-DFTB values are also mentioned.
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