Table 5. DFTB3 Statistics of Different Bond Types in Comparison to Experimental X-ray Geometries of the Cambridge Structural Database.

		DFTB3 Statistics (Å)
bond type	number of comparisons, N	maximal absolute deviation, MAX	mean signed error, MSE	mean absolute deviation, MAD
rCuC	3	0.068	+0.029	0.031
rCuN	37	0.217	+0.021	0.055
rCuO	25	0.231	+0.026	0.063
rCuP	3	0.237	+0.186	0.186
rCuS	18	0.090	+0.049	0.057
all	86	0.237	+0.034	0.061