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Table 3 Average R 2 between experimental and predicted p K a for all QSPR models of a certain type and percentages of QSPR models whose R 2 values are in a certain interval

From: Predicting pK a values from EEM atomic charges

QSPR model

3d EEM

3d EEM WO

5d EEM

3d QM

5d QM

Average R2

0.876

0.911

0.913

0.929

0.951

Interval of R2

R2 > 0.9

11%

83%

94%

78%

83%

 

0.9 ≥ R2 > 0.85

83%

17%

6%

6%

17%

 

0.85 ≥ R2 > 0.8

6%

0%

0%

17%

0%

QSPR model

EEM based models

QM based models

Average R2

0.900

0.940

Interval of R2

R2 > 0.9

63%

81%

 

0.9 ≥ R2 > 0.85

35%

13%

 

0.85 ≥ R2 > 0.8

2%

6%