. 2015 Aug 11;11(9):4205–4219. doi: 10.1021/acs.jctc.5b00600

Table 4. Statistics for the Root Mean Square Deviations of 26 Structures in Comparison to Experimental X-ray Geometries of the Cambridge Structural Database at Different Levels of Theory^a.

	Root Mean Square Deviation, RMSD (Å)
	MAD	MAX
DFTB3(+D3)^b	0.53 (0.53)	1.56 (1.42)
AM1*^c	0.55	1.34
PM5^d	1.02	5.65
PM6^d	0.61	1.71
B3LYP^e	0.31	0.89
B97-1^e	0.30	0.87

For detailed values, see Table S2 in the Supporting Information.

Numbers with parentheses are obtained with the D3 dispersion model parametrized for DFTB3.⁹⁹ Without dispersion, geometries are optimized with the in-house DFTB code; with dispersion included, geometries are optimized with CHARMM.

Data taken from ref (39).

ABETEH and AYACOS were excluded for PM6, because of unphysical structures after geometry optimization.

Basis set is 6-31+G(d,p); due to extensive computational costs only small molecules are considered.

Table 4. Statistics for the Root Mean Square Deviations of 26 Structures in Comparison to Experimental X-ray Geometries of the Cambridge Structural Database at Different Levels of Theorya.

Table 4. Statistics for the Root Mean Square Deviations of 26 Structures in Comparison to Experimental X-ray Geometries of the Cambridge Structural Database at Different Levels of Theory^a.