The net charge (e) on the nitro groups in the B(N)-mononitro(dinitro)-substituted BN-cage compounds at the M06-2X/6-311++G**, ωB97XD/6-311++G**, and B3LYP/6-311++G** levels.

Compounds	Substitution positions	Net charge
		M06-2X	ωB97XD	B3LYP
B-mononitro-substitution	B	−0.652	−0.627	−0.740
N-mononitro-substitution	N	−0.536	−0.497	−0.504
B-dinitro-substitution	B	−0.426	−0.388	−0.696
	B	−0.426	−0.388	−0.696
N-dinitro-substitution	N	−0.360	−0.322	−0.349
	N	−0.344	−0.317	−0.349