Structures of 20 most stable isomers predicted at the level.
Relative concentrations for five most stable isomers on the basis of predictions.
(a) Schlegel diagram of showing the notations of C–C bonds and number indices for carbons (1–44), in which all pentagons are highlighted with gray color. (b) Top view of , in which the calculated charge densities are indicated for 11 types of carbons (A–K).
Energy level diagrams of and .
The total DOS and Ca-PDOS of .
Simulated IR spectrum of .
Relative energies () (in kcal/mol) of isomers obtained from the , , and methods, and the binding energies () (in kcal/mol) and the LUMO-HOMO energy gaps () (in eV) are calculated at the level.
The equilibrium bond lengths (in angstroms) of and the neutral and bivalent anionic forms of at the level.
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