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(A–E) PBEsol-D3(BJ)-optimized geometries of the structures involved in the first CO insertion mechanism, depicting the H2 additions to CO that lead to methanol formation (A) and the relevant CO dissociations (B–E), (F) B3LYP-D3(BJ)//PBEsol-D3(BJ)-potential energy surfaces (in kcal mol–1) for the processes involved in the first CO insertion mechanism (pathways A–E). Color-coding: white, H atoms; gray, C atoms; red, O atoms; beige, Si atoms; and orange, Fe atoms.
