Geometry optimization and frequency analysis for C 18 Br 6 were conducted at the ωB97XD /def2-TZVP level of theory in the gas phase. Gaussian 16 (A.03) program was employed for these density functional theory (DFT) calculations. The anisotropy of induced current density (AICD) analysis was realized by the AICD code based on the output file of Gaussian program, and the maps were generated by POV-Ray render. The gauge-including magnetically induced current (GIMIC) analysis was finished via GIMIC code based on the formatted check point file of Gaussian program, and the map and animation were rendered by ParaView visualization program. All other electronic structure and wavefunction analyses were performed by Multiwfn 3.8(dev) code based on the results of the ωB97XD/def2-TZVP calculations. The isosurfaces of various real space functions were rendered by Visual Molecular Dynamics (VMD) software based on the cube files exported from the Multiwfn. The color-filled maps of various real space functions were plotted directly via the Multiwfn code. For convenience of visualization, the molecules wrapped under all isosurfaces are placed on XY-plane and presented at a 45º angle relative to the screen.