. Author manuscript; available in PMC: 2010 Apr 27.

Published in final edited form as: Biol Magn Reson. 2009 Jun 19;28:233–268. doi: 10.1007/978-0-387-84856-3

Table 3.

EPR parameters from experiment and DFT calculation for S = 1/2 d⁷ model^a

EPR parameter	Experimental^b	Calculated^c
g_x, g_y, g_z	2.042, 2.022, 1.977	2.017, 1.997, 1.940
A_x, A_y, A_z (MHz)	30, 75, 3	52.9, 86.2, 11.4

From Serres et al. (52), Tables 3 and 10.

Of the two components, the major, a (70%), with more poorly resolved ¹⁴N (of NO) hyperfine, is cited.

B3LYP DFT calculation.