Open Access
Table A.1.
Raw resonance wavelengths (in μm) of C60 buckminsterfullerene IR active normal modes at the DFT and SCC-DFTB levels.
| Exp. | Raw | Raw | Corrected | Residual |
|---|---|---|---|---|
| B3LYP/pc-1 | SCC-DFTB | SCC-DFTB | shift to exp. | |
| 18.9 | 18.7 | 19.8 | 20.7 | +1.8 |
| 17.3 | 17.0 | 14.9 | 16.1 | -1.2 |
| 8.5 | 8.3 | 7.1 | 8.3 | -0.2 |
| 7.0 | 6.9 | 6.0 | 7.0 | 0.0 |
Notes. The corrected SCC-DFTB values are also mentioned, along with the corresponding shifts with respect to experimental data (Krätschmer et al. 1990).
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