Table 3.

Mean Unsigned and Maximum Absolute Deviation of Geometrical Properties^a of the G2 Set for 61 CHNO-Containing Closed Shell Molecules for Different DFTB Variants^b

	Nc	DFTB2		DFTB3					PBEd	B3LYPd
		γ	γ h	γ	diag		full
parameter setb				calc	calc	fit	calc	fit
r (Å)	223	0.014	0.014	0.014	0.014	0.014	0.014	0.014	0.009	0.004
rmax (Å)	223	0.065	0.067	0.061	0.064	0.064	0.062	0.063	0.060	0.041
a (deg)	187	0.9	0.9	0.9	0.9	0.9	0.9	1.0	0.4	0.4
amax (deg)	187	4.7	6.4	4.9	6.4	6.2	6.6	6.5	1.9	1.9

^abond lengths r, bond angles a, max stands for maximum absolute deviation. Geometric data is compared to the MP2/cc-pVTZ calculations. For details, see Supporting Information.

^bexplanations see Table 1 and Table 2

^cNumber of comparisons

^dBasis set 6-311G(2d,2p)