Figure 5. Interaction energies of C70 in [N]cycloparaphenyleneacetylene (6≤N≤8).

The sample was selected to cover a broad spectrum of geometrical motifs and hence the individual geometries are not necessarily energy minima. However, all geometries are stationary points of the potential energy surface. The energies are calculated with respect to relaxed fragments (see Supplementary Data 1). DQMC is the diffusion quantum Monte-Carlo method (not given for system 7), whereas MBD and TS are the MBD model and TS method calculated on top of the PBE functional, respectively. Δ denotes the energy difference between MBD and TS in kcal mol⁻¹. Numerical values are presented in Supplementary Table 2.