Average Errors in Predicted Ionization Potential of Molecular Species (eV)

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     Element PM7 No. in setPM6No. in set
  1 Hydrogen 0.49

225

0.43

225

  3 Lithium 0.70

11

0.85

11

  4 Beryllium 0.81

7

0.52

7

  5 Boron 0.42

11

0.31

11

  6 Carbon 0.48

229

0.41

229

  7 Nitrogen 0.50

43

0.59

43

  8 Oxygen 0.58

72

0.62

72

  9 Fluorine 0.65

68

0.64

67

11 Sodium 0.77

3

0.23

3

12 Magnesium 0.79

4

0.97

4

13 Aluminium 0.74

4

0.62

3

14 Silicon 0.33

11

0.43

11

15 Phosphorus 0.69

12

0.47

12

16 Sulfur 0.53

46

0.53

46

17 Chlorine 0.46

61

0.43

61

19 Potassium 0.89

3

0.25

3

20 Calcium 0.68

1

0.74

1

22 Titanium 0.35

1

0.09

1

30 Zinc 0.49

5

0.32

5

31 Gallium 0.15

3

0.52

3

32 Germanium 0.85

13

0.70

13

33 Arsenic 0.42

5

0.69

5

34 Selenium 0.75

10

0.38

10

35 Bromine 0.32

33

0.28

33

37 Rubidium 0.55

3

0.18

3

38 Strontium 0.75

1

0.63

1

48 Cadmium 0.75

5

0.33

5

49 Indium 0.33

2

0.63

2

50 Tin 0.84

14

0.70

14

51 Antimony 0.56

5

0.44

5

52 Tellurium 0.86

3

0.43

3

53 Iodine 0.40

29

0.47

29

55 Cesium 0.73

5

0.58

4

56 Barium 0.42

1

0.08

1

80 Mercury 0.69

12

0.51

12

81 Thallium 0.69

3

0.30

3

82 Lead 0.95

13

0.52

13

83 Bismuth 1.06

5

0.98

5

All elements,
avoiding double counting
0.55

381

0.50

380

Same as above, but
with double counting
0.53

982

0.48

979