On accuracy of the 13C NMR chemical shift GIAO calculations of fullerene C60 derivatives at PBE/3ζ approach

► The GIAO-PBE/3ζ method reproduces the 13C NMR chemical shifts of sp2-fullerene atoms. ► This method overestimates some δ(13C) values on 10 ppm of sp2-fullerene carbons. ► GIAO method well reproduces the 13C NMR chemical shifts of C60H2, C61H2 and C59N.