Table 1:

List of the calculated (DFT) and experimental geometric parameters (after fitting) for the bcTol, AMUPol and bcTol-M biradicals. Euler angles are given in degrees with respect to the first g-tensor, using the rotation convention (active rotation) of Easyspin, v5.2

Biradical	g-tensor [gx, gy, gz]	g-tensor relative orientation (α,β,γ) (degrees)	14N hyperfine coupling (MHz)	Dipolar coupling / J- exchange interaction (MHz)	Dipolar orientation (ϕ,θ) (degrees)	La,b (× 103)
bcTol (DFT)	[2.00923, 2.00625, 2.0022]	[57, 46.6,118]	-	34.5 / −12	[170, 81]	5.2
(exp)	[2.00915, 2.0061, 2.00216] ±2.10−4	[67, 56,120] ±[10,10,5]	[20 18 103] ±2	34 ± 1 / −14 ±1.5	[170, 81]	5.8
AMUPol (DFT)	[2.00923 2.00626 2.00214]	[48, 59, 120]	n.c.	35.1 / −11	[167, 78]	6.5
(exp)	[2.00925,2.00619,2.00212] ±2.10−4	[58, 57, 126] ±[5,10,5]	[20 18 103] ±2	35 ± 2 / −16 ± 2	[167, 78]	6.4
bcTol-M (DFT)	[2.00923,2.00625, 2.0022]	[59, 79, 120]	n.c.	35.5 / −14	[169, 73]	7.2
(exp)	[2.00925, 2.00618, 2.00218] ±2.10−4	[58, 81,134] ±[5,10,10]	[20 18 103] ±2	36 ± 2 / −21 ± 2	[169, 73]	7.2-7.8