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Table B.2

Fullerene isomers included in the calculations.

NC niso (a) sym (b) ΔE (c) NC niso (a) sym (b) ΔE (c)
C40 38 D2C2 0.0 C42 45 D3C2 0.0
C44 75 D2C2 0.0 C46 109 C2C2 0.0
89 D2D2 0.7 108 (d) Cs 2.0
72 D3hC1 7.8 103 C1C1 5.9
107 CsCs 6.0
114 C1C1 6.2
116 C2C2 7.6
99 CsCs 7.4
C48 171 C2C2 0.0 C50 270 D3C2 0.0
199 C2C1 2.6 271 D5hC5h 5.6
196 C1C1 2.9 266 CsCs 8.2
197 CsCs 5.2

Notes. The spectra of all listed neutral and cation isomers have been calculated, except for C 108. For each value of NC, they are listed in order of increasing values of formation energies given by Sun et al. (2005). (a) Isomer number from Fowler & Manolopoulos (1995). (b)Point group symmetry: (1) neutral; (2) radical cation. (c)Relative electronic energy (kcal mol−1). (d) The cation spectrum was not calculated.

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