Table 7.

RMSDs, MUEs and Average Errors of all benchmarked DFT methods (in kcal/mol) for complexes with hydrogen bonds or ionic interactions. B3LYP-MM represents results obtained with the correction scheme developed in this work.

Basis Set	Counter- poise corrected	DFT-Method	Hydrogen Bonded Complexes (not charged) (137 data points)			Complexes With Ionic Interactions (542 datapointsd)
			MUEa	RMSDb	Avgc	MUEa	RMSDb	Avgc
LACVP*	no	B3LYP-D3	3.42	3.71	−3.42	3.58	4.36	−3.57
		B3LYP-MM	0.75	0.94	−0.31	0.56	0.95	−0.15
		M06-2X	1.85	2.16	−1.81	2.08	3.07	−2.03
		B3LYP	2.13	2.76	0.14	2.14	2.93	−1.76
	yes	B3LYP-D3	0.82	1.00	−0.51	2.57	3.18	−2.53
		B3LYP-MM	0.55	0.91	0.34	0.52	0.84	0.10
		M06-2X	0.85	1.01	0.53	1.35	2.11	−1.16
		B3LYP	3.13	4.21	3.04	1.53	2.13	−0.71
aug-cc-pVDZ	no	B3LYP-D3	0.64	0.77	−0.45	2.14	2.51	−2.12
		B3LYP-MM	0.37	0.54	0.10	0.38	0.58	0.00
		M06-2X	0.61	0.76	0.25	1.13	1.78	−1.05
		B3LYP	3.10	4.05	3.10	0.91	1.47	−0.31
	yes	B3LYP-D3	0.44	0.56	−0.25	2.05	2.41	−2.04
		B3LYP-MM	0.36	0.51	0.24	0.41	0.64	0.02
		M06-2X	0.63	0.78	0.52	1.09	1.67	−1.05
		B3LYP	3.31	4.20	3.31	0.90	1.44	−0.23

^aMean Unsigned Error.

^bRoot Mean Square Deviation.

^cAverage Error.

^dFor the following levels of theory fewer number of cases were included due to SCF convergence problems: M06-2X/LACVP* with explicit counterpoise correction (11 cases missing); M06-2X/aug-cc-pVDZ with explicit counterpoise correction (3 cases missing).