Fig. C.1

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(top panel) NH3 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. 4 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; (middle panel) Relative BE difference with respect to BE at ΔRLowLevel equal to 11 Å, each series being treated independently; and (bottom panel) Relative BE discrepancies relative to BE at B3LYP-D3(BJ)/aug-cc-pVTZ high level of theory, with ΔRLowLevel equal to 11 Å.
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