Molecular structures were optimized using Gaussian 16 suite of programs at the B97D3 41,42 /def2-SVP computational level. The stationary points on the potential energy surface of the molecules were verified as minima and transition states by evaluating the harmonic vibrational frequencies. The most abundant isolated-pentagon rule (IPR) C70-D5h:1 cage was used in studies. The effect of the oriented external electric field on the energy and structures of the species was studied by applying uniform EF along the main D5 axis of symmetry of C70. A second EF perpendicular to the initial EF, as it is implemented under the Field option of the Gaussian 16 software, was applied to model a gate voltage effect on the energy and geometry. Energy profiles corresponding to the translation of titanium ion inside C70 were studied both by minimum/transition state computations and also by relaxed PES scan approaches to catch all possible minima, Fig. .