Why could lithium atom in optimized endohedral fullerene Li@C20 have an unrealistic charge (+15,74)?

I optimized endohedral fullerene Li@C20 using DFT/B3LYP in Gaussian 09. 6-31G++(d,p) basis set was used in calculations. Total energy of structure is correct and there is the same information in...

07 January 2023 8,375 8 View