. 2018 Apr 5;3(4):3835–3850. doi: 10.1021/acsomega.8b00142

Table 5. MAE and Standard Deviation of AE for AIBLHiCoS and ChemAxon Predictions vs Experimental pK_a Values Determined Using Both UV-Metric and pH-Metric Experimental Techniques^a.

	method	MAE	σ	outliers
UV-metric	AIBLHiCoS T3 a	0.46	0.53	5
	AIBLHiCoS T3 a,b,d	0.41	0.57	0
	ChemAxon	1.25	0.53	19
pH-metric	AIBLHiCoS	0.29	0.17	0
	AIBLHiCoS T3 a,b,d	0.27	0.10	0
	ChemAxon	1.11	0.43	14

The number of “outliers” corresponds to the number of prediction errors exceeding 0.5 units.

Table 5. MAE and Standard Deviation of AE for AIBLHiCoS and ChemAxon Predictions vs Experimental pKa Values Determined Using Both UV-Metric and pH-Metric Experimental Techniquesa.