Table 4. Mean Absolute Error (MAE) and Standard Deviations (Std. Dev.) at Different Levels of Theory Using the SMD Model and One Explicit Water Molecule with Training Sets 1, 2, and 3^a.

Training Set 1 + SMD + H2O
	G4CEP	AM1	PM6	HF	LSDA	PBE	B3LYP	CAM B3LYP	WB97XD	M062X	B2PLYP
aug-cc-pVDZ
MAE	0.50	0.72	0.89	1.12	0.49	0.91	0.84	0.79	0.77	0.59	0.78
std. dev.	0.29	0.74	0.85	0.87	0.34	0.60	0.60	0.57	0.67	0.61	0.61
aug-cc-pVTZ
MAE				1.01	0.47	0.65	0.71	0.73	0.72	0.63	0.68
std. dev.				0.81	0.33	0.54	0.54	0.48	0.65	0.47	0.61

Training Set 2 + SMD + H2O
	G4CEP	AM1	PM6	HF	LSDA	PBE	B3LYP	CAM B3LYP	WB97XD	M062X	B2PLYP
aug-cc-pVDZ
MAE	0.70	0.85	0.88	1.51	0.51	1.41	0.90	1.01	1.01	0.89	0.85
std. dev.	0.54	0.74	0.85	1.24	0.53	0.91	0.82	0.76	0.87	0.77	0.74
aug-cc-pVTZ
MAE				1.33	0.46	0.91	0.72	0.76	0.78	0.72	0.99
std. dev.				1.04	0.37	0.63	0.54	0.54	0.76	0.52	0.75

Training Set 3 + SMD + H2O
	G4CEP	AM1	PM6	HF	LSDA	PBE	B3LYP	CAM B3LYP	WB97XD	M062X	B2PLYP
aug-cc-pVDZ
MAE	0.51	0.73	0.88	1.14	0.48	1.06	0.96	0.87	0.92	0.57	0.87
std. dev.	0.28	0.74	0.86	1.09	0.46	0.72	0.85	0.68	0.83	0.68	0.76
aug-cc-pVTZ
MAE				1.30	0.77	0.73	0.93	1.15	0.92	0.90	0.70
std. dev.				1.03	0.50	0.57	0.61	0.81	0.83	0.75	0.66

^aThe aug-cc-pVTZ and aug-cc-pVTZ basis sets were used for HF and DFT calculations.