The relative energies (ΔE, kJ mol⁻¹), relative BDE (ΔBDE*, kJ mol⁻¹), and the deformation energies of the BN-cage skeletons and nitro groups among the mononitro-substituted BN-cage compounds.

Compounds	Methods	NO2-1-1	NO2-1-2	NO2-1-3	NO2-1-4
ΔE	M06-2X	0	24.6	129.7	151.3
	ωB97XD	0	20.3	124.7	149.4
	B3LYP	0	17.2	126.0	152.4
	M06-2X	0	−0.2	−26.0	−18.9
	ωB97XD	0	−0.2	−45.7	−35.8
	B3LYP	0	−1.3	−50.2	−48.1
	M06-2X	0	−4.2	−4.7	−6.1
	ωB97XD	0	−4.3	−5.2	−6.5
	B3LYP	0	−3.2	−3.0	−4.5
ΔBDE*	M06-2X	0	−29.0	−160.4	−176.2
	ωB97XD	0	−24.7	−175.6	−191.6
	B3LYP	0	−22.9	−179.3	−204.9