Fig. C.3
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CH4 BEs on a first tested binding site for a growing ΔRLowLevel, going from 3 to 11 Å, for a total radius between 11 and 19 Å. Four different basis set for the high-level treatment are tested, as given in the legend of the plot, within an ONIOM(B3LYP-D3(BJ)/basis set:xtb) framework. See legend Fig. C.1 for the description of each panel.
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