Table 1. Ab initio and optical results.

SO state	Ab initio			Experimental
	Energy (cm−1)	gz	gx,y	Energy (cm−1)*	gz†
jz≈±5/2	0(100)	3.84(8)	0.3(2)	—	3.74(9)
jz≈±3/2	600(100)	2.4(3)	0.3(2)	—	—
jz≈±1/2	4,460(70)	0.25(5)	1.7(1)	4,700(100)	—
—	6,700(100)	—	—	6,060(20)	—
—	7,500(200)	—	—	6,900(200)	—
jz≈±3/2	9,400(100)	3.7(1)	0.1(1)	8,900(500)	—
jz≈±1/2	15,800(600)	1.84(2)	3.5(1)	18,000(1,000)	—

EPR, electron paramagnetic resonance, SOC, spin–orbit coupling; UV/Vis, ultraviolet/visible.

Comparison between average ab initio predictions and average experimental observations of the SOC states for the series 3M, 4M and 5M. S.d.'s are given in brackets.

^*From UV/Vis.

^†From EPR.