Correction to “Density Functional Calculations for Prediction of ⁵⁷Fe Mossbauer Isomer Shifts and Quadrupole Splittings in β-Diketiminate Complexes”

In the publication, there were several errors in Table 12. In the column for S, the first six entries should have been 0, 1, 2, 0, 1, and 2 (since 0, 1, and 2 are the possible values of S for each of the high-spin iron(II) compounds L^tBuFeCH₃ and ^MeL^Me,MeFe(η⁵-Ind)). The correct values of S were used for the computations, and therefore the paper’s interpretations and conclusions are the same. We regret this error.

Table 12. Comparison of Computed ⁵⁷Fe Mössbauer Parameters for Various Spin States for Three β-Diketiminate Complexes.

compound	Sa	exp. δb	calc. δ def2-TZVP (mm s–1)c	calc. δ CP(PPP)/def2-TZVP (mm s–1)d	exp. |ΔEQ| (mm s–1)e	calc. |ΔEQ| def2-TZVP (mm s–1)f	calc. |ΔEQ| CP(PPP)/ def2-TZVP (mm s–1)g	T (K)h	ref j
LtBuFeCH3	0		0.22	0.24		1.11	1.40	80	21
	1		0.39	0.40		2.33	2.28
	2	0.48	0.47	0.48	1.74	2.14	2.10
MeLMe,MeFe(η5-Ind)k	0		0.58	0.58		3.70	3.91	80	22
	1	0.68	0.70	0.70	1.07	1.02	0.89
	2		0.79	0.80		2.15	2.23
MeLMe,MeFe(CO)3	1/2	0.12	0.12	0.13	0.77	0.79	0.89	80	19
	3/2		0.49	0.50		1.11	1.09