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Interaction energy curves in the gas phase as a function of distance for cation–water (left) and cation–cation (right). The top panel illustrates the orientation of the water molecule with respect to the cation (blue) and the distance r used in the interaction energy scan. The curves are color-coded to indicate the employed method: gray for revPBE-D3, red for revPBE, and dashed green for CCSD(T). Note that the Eint is aligned to zero at the largest distance for all cases.
