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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