Table 5.

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

Basis Set	Counter- poise corrected	DFT-Method	Whole Interaction Energy DB (1715 datapointsa)			Conformational Energies DB (700 data points)
			MUEb	RMSDc	Avgd	MUEb	RMSDc	Avgd
LACVP*	no	B3LYP-D3	2.11	2.87	−2.10	0.82	1.10	0.02
		B3LYP-MM	0.41	0.68	−0.04	0.55	0.71	0.05
		M06-2X	1.20	1.97	−0.94	0.78	1.04	0.10
		B3LYP	2.75	3.66	1.35	1.54	2.03	0.32
	yes	B3LYP-D3	1.21	1.91	−0.64		nae
		B3LYP-MM	0.41	0.65	0.18	0.67f	0.87f	−0.03f
		M06-2X	1.20	1.97	−0.94		nae
		B3LYP	3.53	4.87	2.81
aug-cc-pVDZ	no	B3LYP-D3	0.95	1.48	−0.72	0.39	0.49	−0.05
		B3LYP-MM	0.37	0.53	0.09	0.37	0.47	−0.07
		M06-2X	0.73	1.17	−0.30	0.61	0.79	−0.02
		B3LYP	3.11	4.36	2.73	1.57	2.15	0.25
	yes	B3LYP-D3	0.87	1.41	−0.56		nae
		B3LYP-MM	0.32	0.48	0.11	0.38f	0.49f	−0.09f
		M06-2X	0.67	1.08	−0.10		nae
		B3LYP	3.25	4.57	2.89

^aFor the following levels of theory fewer number of cases were included due to SCF convergence problems: B3LYP/aug-cc-pVDZ without counterpoise correction (2 cases missing); M06-2X/LACVP* with explicit counterpoise correction (11 cases missing); M06-2X/aug-cc-pVDZ with explicit counterpoise correction (3 cases missing); M06-2X/aug-cc-pVDZ without counterpoise correction (4 cases missing)

^bMean Unsigned Error.

^cRoot Mean Square Deviation.

^dAverage Error.

^eNo consistent way to apply counterpoise corrections.

^fB3LYP energies were obtained without counterpoise corrections, however, the MM correction part was parametrized with counterpoise corrected interaction energies.