“…In the DFT(MN15)/cc‐pVTZ optimized geometry of the complexes, the bond lengths of small molecules (H 2 , HF, H 2 O and NH 3 ) are found to be slightly increased, compared to those of the free molecules, as shown in Table 5. The bond lengths of H−H, H−F, O−H and N−H are increased by 0.0100, 0.0098, 0.0071 and 0.0046 Å, respectively, which coincides well with previous theoretical reports for HF, [14,37,65] H 2 O [22,33,48] and NH 3 [38,75] . On the other hand, there is a slight decrease of 0.001 Å for the C−H bond length of CH 4 inside the cage, when compared to that of free CH 4 , in agreement with the previous predictions [45,47,48] .…”