391325.fig.007
Figure 7: The potential energy surface (kcal/mol) of the insertion reaction of Cl into Ti-T8 with the structures of the exohedral (Axial) and endohedral (Endo) complexes and the transition state (TS) connecting them at the B3LYP/6-311+G(d)+ZPC and HF/6-311+G(d)+ZPC (in parentheses) levels.