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Table 4 Average R 2 between experimental and predicted p K a for all QSPR models using atomic charges calculated by a specific combination of theory level and basis set, or by a specific population analysis

From: Predicting pK a values from EEM atomic charges

QSPR model

3d EEM

3d EEM WO

5d EEM

3d QM

5d QM

Theory level

HF/STO-3G

0.878

0.919

0.918

0.952

0.966

and basis set *

B3LYP/6–31G*

0.889

0.917

0.918

0.967

0.972

Population

MPA

0.889

0.917

0.918

0.967

0.972

analysis **

NPA

0.884

0.907

0.907

0.959

0.968

 

Hirshfeld

0.842

0.884

0.905

0.904

0.948

 

MK

0.867

0.914

0.914

0.845

0.896

 

CHELPG

0.870

0.886

0.906

0.853

0.909

 

AIM

0.865

0.897

0.902

0.961

0.968

  1. *Only QSPR models employing MPA were included in this analysis.
  2. **Only QSPR models using B3LYP/6–31G* were included in this analysis.
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Journal of Cheminformatics

ISSN: 1758-2946

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