Table 3.

Comparison of the predicted partition coefficients using tautomers

ID	logP	B3LYP		B3PW91		B97D		M11		O3LYP		PBE0		ωB97		ωB97X-D		MP2
	Expt.	DZa	TZ	DZ	TZc	DZ	TZ	DZ	TZ	DZ	TZ	DZ	TZ	DZ	TZ	DZ	TZ	DZ	TZ
SM02	4.09	3.24	3.11	3.18	3.09	3.11	2.78	3.00	2.91	3.26	3.16	3.15	3.06	3.12	3.01	2.92	2.77	2.81	2.68
SM04	3.98	2.18	2.06	2.06	1.99	2.22	2.11	1.90	1.81	2.76	2.53	2.03	1.96	2.05	1.95	2.04	1.96	2.24	2.08
SM07	3.21	2.84	2.73	2.74	2.66	2.88	2.78	2.59	2.51	2.82	2.73	2.70	2.63	2.73	2.63	2.72	2.63	2.87	2.74
SM08	3.10	2.13	2.03	2.04	1.98	2.29	2.18	1.79	1.73	2.20	2.12	2.01	1.96	2.05	1.97	1.96	1.90	2.39	2.29
SM09	3.03	2.35	2.23	2.26	2.20	2.04	1.82	2.06	1.90	2.36	2.30	2.23	2.17	2.20	2.02	1.74	1.66	1.88	1.75
SM11	2.10	1.05	0.92	0.98	0.88	1.10	0.98	0.85	0.75	1.05	0.96	0.95	0.86	0.95	0.82	0.94	0.84	1.13	1.00
SM12	3.83	3.08	2.96	3.01	2.93	2.84	2.52	2.85	2.77	3.08	3.01	2.98	2.91	2.95	2.85	2.66	2.51	2.63	2.50
SM13	2.92	2.67	2.56	2.58	2.52	2.22	2.11	1.90	1.79	2.70	2.65	2.31	2.18	2.03	1.93	2.01	1.94	2.17	2.06
SM14	1.95	1.95	1.81	1.85	1.75	2.00	1.88	1.68	1.59	1.93	1.82	1.81	1.72	1.82	1.70	1.81	1.71	1.94	1.79
SM15	3.07	1.88	1.77	1.79	1.73	1.96	1.86	1.60	1.54	1.88	1.81	1.75	1.70	1.75	1.67	1.74	1.68	1.87	1.77
SM16	2.62	1.80	1.63	1.75	1.63	1.89	1.74	1.61	1.47	1.84	1.71	1.73	1.61	1.74	1.59	1.70	1.57	1.59	1.68
	MSDb	−0.79	−0.92	−0.88	−0.96	−0.85	−1.01	−1.10	−1.19	−0.73	−0.83	−0.93	−1.01	−0.96	−1.07	−1.06	−1.16	−0.94	−1.05
	MAD	0.79	0.92	0.88	0.96	0.86	1.01	1.10	1.19	0.73	0.83	0.93	1.01	0.96	1.07	1.06	1.16	0.94	1.05
	RSME	0.92	1.03	0.99	1.06	0.96	1.11	1.18	1.27	0.82	0.91	1.04	1.11	1.05	1.15	1.15	1.24	1.05	1.15

^aThe columns labeled DZ and TZ correspond to the cc-pVDZ and cc-pVTZ basis sets

^bThe mean signed deviation (MSD), mean absolute deviation (MAD), and root mean square error (RMSE) of the predicted logP is with respect to experiment

^cThe predictions correspond to the submission ID: DYXBT