Table 1. Selected distances of DFT gas-phase optimized geometries of the C₆₀@C₆₀H₂₈ host–guest complex and conformer a of the host alone. The TPSS functional does not identify conformer a, so these entries are left blank.

Method	Complex			Host a
	R c (Å)	R p (Å)	R t (Å)	R p (Å)	R t (Å)
PBE+MBD	8.312	12.992	6.303	13.263	6.394
PBE+TS	8.361	12.974	6.337	12.969	6.080
PBE+D3	8.454	12.987	6.286	11.640	6.215
TPSS+D3	8.392	12.748	6.288	—	—
TPSS+D3 a	8.361	12.822	6.303	—	—
B97-D b	8.335	12.798	6.299	11.152	6.216
M06-2L c	8.136	12.703	6.382	11.844	6.322

^a Ref. 136.

^b Ref. 130.

^c Ref. 133.