. 2015 Aug 28;143(8):084123. doi: 10.1063/1.4929335

TABLE I.

Parameters with the highest likelihood for the DFTB3/CPE-D3 models parameterized from interaction energies. Models marked with (pol) are parametrized using additional polarization data for a set of 87 neutral molecules.

Method (au)	DFTB3	DFTB3i-D3^a	DFTB3/CPE(U)-D3*^b^,^c	DFTB3/CPE(U)-D3^c	DFTB3/CPE(ζ)-D3	DFTB3/CPE(q)-D3	DFTB3/CPE(ζ)-D3 (pol)	DFTB3/CPE(q)-D3 (pol)
a₁		0.5719	0.5719	0.1227	0.3772	0.3942	0.3863	0.3045
a₂		3.6017	3.6017	5.2156	4.3174	3.7047	3.5912	0.0000
s₈		0.5883	0.5883	0.0166	0.0179	0.0139	0.0128	4.1738
H Z			1.8557	2.1040	1.3356	2.2551	2.3933	2.8005
H B			0.0000	0.0000	0.0000	0.8566	0.0000	0.4084
H r_l			0.0624	0.1398	0.1315	0.3796	0.1449	0.4029
H r_u			5.1978	4.5281	5.3714	0.3796	2.2003	0.4030
C Z			1.6133	1.8292	1.2331	1.4783	2.4025	1.9271
C B			0.0000	0.0000	0.0000	0.0048	0.0000	0.0111
C r_l			2.2399	3.0349	2.1469	1.0862	0.4482	1.5431
C r_u			6.9382	5.8196	6.5002	2.3530	1.6382	1.9163
N Z			2.1914	2.4847	5.3497	2.0292	28.867	2.1352
N B			0.0000	0.0000	0.0000	0.3238	0.0000	0.2542
N r_l			6.2019	6.3024	5.8490	1.6511	6.0026	2.0131
N r_u			6.2023	6.3027	5.8496	2.2921	6.0028	2.0321
O Z			1.9061	2.1612	53.419	4.3227	58.602	9.7552
O B			0.0000	0.0000	0.0000	0.0451	0.0000	0.0965
O r_l			3.0359	3.0606	3.5507	3.4832	3.4609	3.4807
O r_u			3.7043	3.6479	3.6175	3.6050	4.3822	3.5745
S Z			1.4545	1.6491	1.4068	3.2853	1.4895	2.9192
S B			0.0000	0.0000	0.0000	1.8661	0.0000	1.7258
S r_l			3.0731	3.2127	3.1834	17.555	2.4655	16.577
S r_u			3.0731	3.2127	3.1836	1884.98	2.4659	2752.47
No. of parameters	0	3	11	14	18	23	18	23

^{^a}

D3 parameters from Gerit et al.

^{^b}

The D3 parameters are not fitted for this model.

^{^c}

The values of Z for each element is set to the value of the Hubbard U times the globally fitted constant.