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The geometrical structures and properties of the M8O12, M8O12H8, and M8O12H12 clusters are explored using density functional theory with the generalized gradient approximation for all 3d‐metals M from Sc to Zn. It is found that the geometries and total spin magnetic moments of the clusters depended strongly on the 3d‐atom type and the hydrogenation extent. More than the half of all of the 30 clusters...