Date:Sun Jul 12 11:36:02 2020

Average Unsigned Errors in Predicted Ionization Potential (eV)
(Individual Species)

Set

PM7

No. in set

PM6-D3H4

No. in set

PM6

No. in set

PM6-DH2X

No. in set

PM6-DH+

No. in set

RM1

No. in set

  1 Hydrogen

0.49

226

0.42

226

0.42

226

0.42

226

0.42

226

0.33

163

  3 Lithium

0.50

11

0.86

11

0.86

11

0.86

11

0.85

11

-

-

  4 Beryllium

0.72

6

0.51

6

0.55

6

0.55

6

0.55

6

-

-

  5 Boron

0.42

11

0.32

11

0.32

11

0.32

11

0.32

11

-

-

  6 Carbon

0.48

230

0.41

230

0.41

230

0.41

230

0.41

230

0.35

180

  7 Nitrogen

0.50

43

0.59

43

0.59

43

0.58

43

0.59

43

0.45

40

  8 Oxygen

0.58

72

0.62

72

0.62

72

0.62

72

0.62

72

0.57

64

  9 Fluorine

0.66

68

0.64

67

0.64

67

0.64

67

0.64

67

0.53

51

11 Sodium

0.77

3

0.23

3

0.23

3

0.23

3

0.23

3

-

-

12 Magnesium

0.79

4

0.97

4

0.97

4

0.97

4

0.97

4

-

-

13 Aluminum

0.73

4

0.58

3

0.62

3

0.62

3

0.62

3

-

-

14 Silicon

0.38

11

0.45

11

0.43

11

0.43

11

0.43

11

-

-

15 Phosphorus

0.78

13

0.46

13

0.46

13

0.46

13

0.46

13

0.41

13

16 Sulfur

0.53

46

0.53

46

0.53

46

0.53

46

0.53

46

0.58

45

17 Chlorine

0.47

60

0.44

60

0.43

60

0.43

60

0.44

60

0.59

26

19 Potassium

0.89

3

0.25

3

0.25

3

0.25

3

0.25

3

-

-

20 Calcium

0.52

1

0.73

1

0.73

1

0.73

1

0.73

1

-

-

30 Zinc

0.47

5

0.28

5

0.31

5

0.31

5

0.32

5

-

-

31 Gallium

0.15

3

0.51

3

0.51

3

0.51

3

0.51

3

-

-

32 Germanium

0.85

13

0.70

13

0.70

13

0.70

13

0.70

13

-

-

33 Arsenic

0.61

5

0.69

5

0.69

5

0.69

5

0.69

5

-

-

34 Selenium

0.75

10

0.38

10

0.38

10

0.38

10

0.38

10

-

-

35 Bromine

0.33

33

0.28

33

0.28

33

0.28

33

0.28

33

0.21

15

37 Rubidium

0.55

3

0.19

3

0.18

3

0.18

3

0.18

3

-

-

38 Strontium

0.75

1

0.63

1

0.63

1

0.63

1

0.63

1

-

-

48 Cadmium

0.75

5

0.36

5

0.33

5

0.33

5

0.33

5

-

-

49 Indium

0.33

2

0.64

2

0.64

2

0.64

2

0.64

2

-

-

50 Tin

0.84

14

0.69

14

0.70

14

0.70

14

0.70

14

-

-

51 Antimony

0.56

5

0.46

5

0.45

5

0.45

5

0.45

5

-

-

52 Tellurium

0.92

3

0.43

3

0.43

3

0.43

3

0.43

3

-

-

53 Iodine

0.40

29

0.47

29

0.47

29

0.47

29

0.47

29

0.22

14

55 Cesium

0.72

5

0.58

4

0.58

4

0.58

4

0.58

4

-

-

56 Barium

0.42

1

0.08

1

0.08

1

0.08

1

0.08

1

-

-

80 Mercury

0.69

12

0.54

12

0.51

12

0.51

12

0.51

12

-

-

81 Thallium

0.73

3

0.30

3

0.30

3

0.30

3

0.30

3

-

-

82 Lead

0.89

13

0.51

13

0.53

13

0.53

13

0.53

13

-

-

83 Bismuth

0.75

5

0.99

5

0.99

5

0.99

5

0.99

5

-

-

All elements,
avoiding double counting

0.55

380

0.50

379

0.50

379

0.50

379

0.50

379

0.43

229

Same as above, but
with double counting

0.53

982

0.48

979

0.48

979

0.48

979

0.48

979

0.41

611