Table presents energy calculations for the geometry optimization of various empty metallacages using Hartree-Fock (HF) and PBE0 theories with the LanL2DZ basis set. The energy differences between these methods are generally consistent across different metallacages, ranging from approximately 20.441 to 20.969 Hartree (Table ). This difference indicates that PBE0 consistently provides lower energy values than HF, reflecting a generally more accurate description of electronic interactions in metallacage. Similar to the results from energy minimization, PBE0 also proves superior to HF in geometry optimization. The hybrid nature of PBE0, combining Hartree-Fock exchange with PBE correlation, allows it to capture more complex electron correlation effects, thus offering a more reliable estimate of the metallacages' stability and electronic structure. These insights are crucial for evaluating the potential performance of metallacages in applications such as cisplatin encapsulation, where accurate stability predictions are essential. Two distinct sections were examined to investigate the structural characteristics of empty metallacages: (i) Endo-C Cages Geometry Optimization and (ii) Endo-N Cages Geometry Optimization.