Table 9. Deviations from B3LYP/aug-cc-pVTZ for Bond Lengths and Angles of the Mixed Ligand Test Set.

		B3LYPa			DFTB3
	number of comparisons, N	mean absolute deviation, MAD	mean signed error, MSE	maximal absolute deviation, MAX	mean absolute deviation, MAD	mean signed error, MSE	maximal absolute deviation, MAX
Cu(I)
rCuN (Å)	3	0.007	–0.007	0.009	0.141	–0.141	0.192
rCuO (Å)	3	0.024	–0.006	0.042	0.142	+0.043	0.174
rCuS (Å)	6	0.017	+0.000	0.038	0.186	+0.149	0.509
angles (deg)	18	2.9	+0.0	8.8	16.4	–2.2	61.3
Cu(II)
rCuN (Å)	41	0.006	–0.005	0.013	0.025	–0.015	0.142
rCuO (Å)	25	0.013	+0.006	0.085	0.056	–0.041	0.277
rCuS (Å)	30	0.005	+0.000	0.016	0.036	–0.029	0.175
angles (deg)	188	0.8	–0.1	9.3	2.5	+0.1	12.8
overall(r)b	108	0.008	–0.001	0.085	0.051	–0.018	0.509
overall(a)c	191	1.0	–0.1	9.3	3.7	–0.1	61.3

^a6-31+G(d,p).

^bOverall statistics for bond lengths (r).

^cOverall statistics for bond angles (a).