Date:Mon Jul 10 12:42:51 2023

Average Unsigned Errors in Predicted Bond Lengths (Angstroms)
(Individual Species)

Set

PM6-ORG

No. in set

PM6-D3H4

No. in set

PM6-D3H4X

No. in set

PM6

No. in set

PM7

No. in set

Hydrogen

0.015

87

0.029

87

0.029

87

0.028

87

0.026

87

Carbon

0.011

325

0.013

325

0.013

325

0.012

325

0.012

325

Nitrogen

0.033

66

0.033

66

0.052

66

0.034

66

0.031

66

Oxygen

0.018

114

0.021

114

0.032

110

0.021

114

0.020

114

Fluorine

0.019

65

0.031

65

0.032

65

0.032

65

0.027

65

Phosphorus

0.017

49

0.021

49

0.022

49

0.021

49

0.031

49

Sulfur

0.023

65

0.023

65

0.023

65

0.023

65

0.022

65

Chlorine

0.022

49

0.018

49

0.059

45

0.018

49

0.027

49

Bromine

0.024

28

0.031

27

0.052

27

0.030

27

0.021

28

Iodine

0.038

15

0.030

14

0.030

14

0.030

14

0.036

15

All elements,
avoiding double counting

0.018

492

0.020

491

0.026

487

0.020

491

0.020

492

Same as above, but
with double counting

0.017

863

0.021

861

0.027

853

0.021

861

0.020

863