Open Access

Table B.1

Energies (eV) of optical absorption bands of buckminsterfullerene C60 at the TD-DFT(BLYP/pc-2) and TD-DFTB(reduced matrix) level.

Raw Raw Corrected
Exp. BLYP/pc-2 TD-DFTB TD-DFTB
3.02 3.38 3.35 3.31
3.81 4.27 4.42 4.37
4.90 5.26 5.33 5.27
5.96 5.83 5.74 5.67

Notes. Experimental values are from Bauernschmitt et al. (1998) and Smith (1996).

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