All the DFT calculations were performed with Gaussian 16 package. The B3LYP hybrid functional together with D3 dispersion correction and 6-31G* basis set were employed for geometry optimization of all 5770 fullerene isomers. The maximum force tolerance was set to 0.02 eV/ Å. Subsequently, single-point calculations at singlet state were carried out with B3LYP functional and 6-311G* basis set to determine the energies and electronic properties. The continuum solvation model based on density (SMD) was used to obtain the solvation energy. The dielectric constants of water and ODCB solvents are set as 78 and 10, respectively.