Date:Mon Jul 10 12:42:51 2023

Average Unsigned Errors in Predicted Ionization Potential (eV)
(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

  1 Hydrogen

0.48

160

0.39

160

0.39

160

0.39

160

0.39

160

  6 Carbon

0.47

177

0.40

177

0.40

177

0.40

177

0.40

177

  7 Nitrogen

0.64

40

0.59

40

0.64

40

0.58

40

0.51

40

  8 Oxygen

0.60

63

0.57

63

0.61

63

0.57

63

0.51

63

  9 Fluorine

0.61

51

0.57

51

0.57

51

0.57

51

0.58

51

15 Phosphorus

0.37

8

0.49

8

0.49

8

0.49

8

0.86

8

16 Sulfur

0.64

41

0.56

41

0.56

41

0.56

41

0.55

41

17 Chlorine

0.50

21

0.56

21

0.68

21

0.56

21

0.52

21

35 Bromine

0.35

12

0.23

12

0.23

12

0.23

12

0.26

12

53 Iodine

0.20

12

0.47

12

0.47

12

0.47

12

0.33

12

All elements,
avoiding double counting

0.55

216

0.48

216

0.49

216

0.48

216

0.47

216

Same as above, but
with double counting

0.51

585

0.46

585

0.47

585

0.46

585

0.45

585