The Cartesian coordinates of benzene, carborazine, and borazine are given in Tables , respectively. The important structural parameters selected for three isoelectronic species are listed in Table . The 1.387 Å of C-C bond lengths in benzene obtained by us is within the range of 1.322-1.416 Å measured by Budzianowski and Katrusiak using X-rays in combination with the pressurized freezing technique and is very close to the value of 1.399 Å measured by Tamagawa et al. using electron diffraction. The experimental B-N bond length of borazine is 1.435 Å, Borazine has already been synthesized and thus known to be stable. To examine whether the purely theoretically designed carborazine is also kinetically stable, 50 ps AIMD simulation was performed for it with step size of 1 fs. For the purpose of comparison, the same simulation study was also conducted on borazine. Given that the simulation time is rather limited due to the expensive computational cost, the simulation is maintained at a very high 1000 K by velocity-rescaling thermostat to accelerate sampling of potential energy surface. The map showing superposition of trajectory snapshots is displayed as Figure . It can be seen that neither dissociation nor isomerization occurred for the two isoelectronic species, and the fluctuations caused by molecular thermal vibration of their ring skeletons are limited to a small range. This observation suggests that carborazine has structural stability comparable to borazine, and therefore synthesis via appropriate routes may be feasible in the future. The atomization energy (Ea) of molecules is believed to have close relevance to their thermodynamic stability and thus worth to be investigated. We calculated atomization energy of benzene, carborazine, and borazine, and also listed the values in Table . It can be seen that the three isoelectronic species all show very large atomic energy, indicating that they are difficult to dissociate to atoms once they are formed. Although Ea of carborazine is notably smaller than that of benzene, it is comparable to that of borazine, which is known to be an experimentally stable molecule. This observation further implies that carborazine should be a synthesizable molecule from thermodynamic point of view.