Table 4.

Energies of association (E_a) of GFN2-xTB and DFT calculations for top-ranked CB[8]*G0–G1 ligand-receptor complexes in kcal/mol.

CB[8]* Ligand	GFN2-xTB	PBE0	B2PLYP	PWPB95
G0	−38.61	−31.12	−37.68	−33.77
G1	−28.39	−19.57	−21.68	−19.66
G2	−30.34	−18.63	−23.20	−20.30
G3	−35.28	−22.31	−27.55	−24.42
G4	−35.79	−19.12	−24.51	−21.44
G5	−31.26	−22.57	−28.41	−25.15
G6	−28.31	−25.57	−29.70	−28.59
G7	−28.69	−11.53	−15.94	−12.96
G8	−22.46	−20.86	−21.69	−19.87
G9	−24.51	−22.37	−23.54	−21.44