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Selecting the saturated graphene fragment as a model of graphene, we have investigated seven popular density functionals, including ωB97X‐D, B97‐D, B‐LYP‐D3, M05‐2X, M06‐2X, M11‐L, and N12, for their performance in describing the adsorption of aromatic molecules on graphene. The best performing functionals are B97‐D, B‐LYP‐D3, and ωB97X‐D. M05‐2X, M06‐2X, and M11‐L significantly underestimate the...
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