For these simulations, Hartree-Fock (HF), Perdew-Burke-Ernzerhof (PBE), and PBE0 functionals are implemented within Gaussian 09. The LanL2DZ basis set is selected for suitability for modelling transition metal systems. The computational time is set to 48 hours to ensure convergence of results, with a 72-hour limit set for geometry optimization of cages encapsulating two cisplatin molecules. Once the energy results do not converge within the specified time, the simulation is repeated until either convergence is achieved, the cage structure deteriorates, or the cisplatin is released. Therefore, the structure is at least ten times repeated to find the energy convergence. Once there is no energy convergence after ten times run, the results have been labelled as "Fail".