Solubility is an essential factor for the practical utilization of fullerenes. It is widely recognized that fullerenes are insoluble in water but exhibit high solubility in organic solvents. For example, the solubility of C 60 is 24 g/L in 1,2-dichlorobenzene (ODCB) solution, compared to 1.3 × 10 -11 g/L in water. In this work, we calculated the Gibbs free energy of solvation (∆G sol ) in ODCB and water for our fullerene dataset. The ∆G sol is computed as the electronic energy difference between the fullerene molecule in solvent phase E(solvent) and gas phase E(gas) as given in the equation with other terms in free energies ignored: ∆G sol = E(solvent) -E(gas)