. 2018 Apr 18;8(26):14654–14662. doi: 10.1039/c7ra13476b

Calculated bond dissociation energies (BDE) and Wiberg bond index (WBI) of the trigger bonds (cage-NO₂ bonds) in NO₂-1-1 and NO₂-3-1 at the M06-2X, ωB97XD and B3LYP level.

Compounds	WBI			BDE(kJ mol⁻¹)
Methods	M06-2X	ωB97XD	B3LYP	M06-2X	ωB97XD	B3LYP
NO₂-1-1	0.6640	0.6657	0.6852	402.245	447.635	393.573
NO₂-2-1	0.6716	0.6731	0.6916	389.882	358.869	381.905
CL-20	0.9421	0.9460	0.9318	153.092	127.022	148.656

Calculated bond dissociation energies (BDE) and Wiberg bond index (WBI) of the trigger bonds (cage-NO2 bonds) in NO2-1-1 and NO2-3-1 at the M06-2X, ωB97XD and B3LYP level.