Table 2. Top row: g, D, and E values for compounds 1–6 based on fittings of reduced magnetization data. Bottom rows: calculated values for g, D, and E based on CASSCF and NEVPT2 methods, as labelled.

		[Co(MST)]	[Co(MST)(OH2)]	[Fe(MST)]	[Fe(MST)(OH2)]	[Ni(MST)]	[Ni(MST)(OH2)]
PHI	g	2.24	2.40	2.19	2.37	2.67	2.81
	D	33	24	–31	8.7	–276	–209
	|E|	0.2	0.001	4.7	2.4	2.1	1.8
CASSCF	g	2.24	2.25	2.09	2.10	2.48	2.51
	D	37.8	25.4	–30.1	6.6	–434.1	–185.7
	E	0.7	0.1	0.15	0.23	0.6	0.007
NEVPT2	g	2.17	2.18	2.10	2.08	2.44	2.41
	D	30.4	20.7	–28.6	6.0	–428.9	–131.3
	E	0.6	0.05	0.16	0.14	0.001	0.007