Fig. 1. Computed relative Gibbs free energies in kcal mol⁻¹ and the optimized geometries of the transition states involved in the B–H activation at the PBE0-D3(BJ)/def2-TZVP+SMD(HFIP)//TPSS-D3(BJ)/def2-SVP level of theory. (a) First B–H activation transition states at the B3 and B4 positions. (b) Second B–H activation transition states at the B4 and B6 positions. Irrelevant hydrogen atoms in the transition states are omitted for clarity and the bond lengths are given in Å.