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Lowest-energy configurations of bare [Mo3S13]2––H2 and TM[Mo3S13]2––H2 (TM = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) clusters. Turquoise, yellow, and red spheres denote Mo, S, and H, respectively. Light gray, gray, dark gray, pink, violet, slate blue, blue, and royal blue spheres represent Sc, Ti, V, Cr, Mn, Fe, Co, and Ni, respectively.
