Ab-initio molecular dynamics (AIMD) was simulated at relatively cheaper ωB97X-D3 28 /6-311G(d) level. The magnetic property calculations and wavefunction analyses in this paper have also been done at the ωB97XD/def2-TZVP level of theory. The atomization energy (Ea) of benzene, carborazine, and borazine was evaluated as ( ) implemented by NBO 7.0.7, 30 the nucleus-independent chemical shifts (NICS) analysis was completed using the continuous set of gauge transformations (CSGT) method, the anisotropy of the induced current density (ACID) plot was generated via the ACID 2.0 program, the current density map and bond current strength analysis were also determined though the continuous transformation of the origin of the current density (CTOCD-DZ2) method by the SYSMOIC package, and the MICD analysis was performed using the GIMIC method. The ACID plots were rendered by POV-ray program and MICD animations were generated with the ParaView program. Molecular orbital (MO), atomic charges except for NPA, Mulliken orbital composition analysis , Mayer bond order (MBO), properties at bond critical point (BCP), localized orbital locator (LOL), multi-center bond order (MCBO), and iso-chemical shielding surface (ICSS) were calculated by the Multiwfn 3.8(dev) code. All density functional theory (DFT) calculations involved in this study were implemented by Gaussian 16 A.03 program, except that AIMD was conducted by ORCA 5.0.4. The molecular structures and isosurface maps were visualized by Visual Molecular Dynamics (VMD) 1.9.3 software.