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• Energy data of all the structures presented in the studied reaction mechanisms, Imaginary vibrational frequencies corresponding to all the located transition states, Cartesian coordinates corresponding to all the located structures in the studied reaction mechanisms, B3LYP/6-31+G(d,p) (LANL2DZ for Re augmented by f polarization functions with exponent 0.869) optimized structures of transition states related to the processes [Re(OH)(CO)₃(bipy)] + COS and [Re(SH)(CO)₃(bipy)] + CS₂ and to the hydrogen migration at TS2-B, and of the species not shown in Fig. 3
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