C36 fullerenes and quasi-fullerenes: computational search through 598 cages

C36 is computed at the SAM1 level and partially also at the HF/4-31G and B3LYP/6-31G∗ levels. Altogether 598 cages are generated by a topological Stone–Wales treatment. Three cages contribute by more than 10% to the high-temperature equilibrium isomeric mixture – two conventional fullerenes with D2d and C2v symmetries and a Cs quasi-fullerene containing one four-membered ring.