. 2017 Jun 12;2(6):2594–2606. doi: 10.1021/acsomega.7b00595

Table 6. Error Comparison of def2-TZVP versus CP(PPP) for Prediction of ⁵⁷Fe Mössbauer |ΔE_Q| Parameters.

	Def2-TZVP				CP(PPP)
	MAE^a (mm s^–1)	std. dev.^b (mm s^–1)	largest deviation^c (mm s^–1)	% error^d	MAE^a (mm s^–1)	std. dev.^b (mm s^–1)	largest deviation^c (mm s^–1)	% error^d
training set	0.12	0.14	0.32	4.9	0.15	0.20	0.40	5.9
β-diketiminate complexes	0.27	0.36	0.84	11.0	0.28	0.35	0.70	11.1
non-β-diketiminate complexes	0.35	0.47	0.91	14.0	0.45	0.52	0.96	18.1
all compounds	0.30	0.40	0.91	12.0	0.33	0.41	0.96	13.4

MAE between predicted and experimental values.

Standard deviation of errors between predicted and experimental values.

Largest deviation between predicted and experimental values.

Average percent error between predicted and experimental values.

Table 6. Error Comparison of def2-TZVP versus CP(PPP) for Prediction of 57Fe Mössbauer |ΔEQ| Parameters.