Comparison of Mössbauer parameters between experiment and DFT models (BP86/def2-TZVP or B3LYP/def2-TZVP).

Compound	Functional	Spin state	Rel. energy (kcal mol−1)	δ (mm s−1)	|ΔEQ| (mm s−1)
8	Exp.	1/2		0.13	2.13
		3/2		0.51	1.75
	BP86	1/2	0	0.12	2.04
		3/2	9	0.48	1.83
	B3LYP	1/2	2	0.24	1.76
		3/2	0	0.67	1.36
LFeNN(SiMe3)2 (ref. 55)	Exp.	1/2		0.22	1.99
		3/2		0.46	1.16
	BP86	1/2	0	0.14	1.93
		3/2	9	0.51	1.72
		5/2	31	0.61	3.69
	B3LYP	1/2	1
		3/2	0
		5/2	15