Table 11. Deviations from B3LYP/aug-cc-pVTZ for Bond Lengths for the Large-Molecules Test Set.

		PBE/6-31+G(d)			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	24	0.046	–0.046	0.089	0.064	–0.038	0.171
rCuO	4	0.026	–0.026	0.043	0.021	–0.002	0.030
rCuS	29	0.052	–0.052	0.110	0.035	+0.029	0.468
overall	116	0.039	–0.039	0.138	0.035	–0.006	0.468