. 2015 Jan 17;72(5):885–896. doi: 10.1007/s00018-014-1825-7

Table 3.

Experimental and B3LYP/EPRII g-tensor and hfccs values for the cation and neutral radical species

	g ^a_iso	AN^b₇	AN^b_7′	AH^b_7′	AH^b_CH3	AH^b_arom
Experimental	2.0035	0.83	0.48	0.66	0.88	0.20
B3LYP/EPRII
Cation	2.0035	0.71	0.46	−0.56	0.79^c	−0.26^d
Neutral	2.0037	0.34	0.81	–	0.49^c	−0.25^d

For atom numbering see Fig. 5

^aEstimated error ±0.001

^bCoupling constants are given in mT; estimated error ±0.03 mT

^chfcc average value for methyl protons are reported

^dhfcc average value for aromatic protons are reported. hfcc for H₃, H_3′, H₅, H_5′ are as follows: −0.27, −0.25, −0.26, −0.26 (for the cation species) and −0.19, −0.29, −0.17, −0.34 (for the neutral species)