Date:Sun Jul 12 11:36:02 2020

Average Unsigned Errors in Predicted Heat of Formation (kcal/mol)
(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

7.39

2320

12.23

2320

5.89

2320

11.94

2320

6.49

2320

5.10

1528

  3 Lithium

8.42

83

11.89

83

7.73

83

148.46

83

9.16

83

-

-

  4 Beryllium

12.59

34

9.30

34

6.49

34

6.84

34

6.57

34

-

-

  5 Boron

7.57

116

10.82

116

6.08

116

6.81

116

6.83

116

-

-

  6 Carbon

6.70

2155

12.37

2155

5.81

2155

10.46

2155

6.39

2155

5.13

1570

  7 Nitrogen

7.33

765

10.91

765

5.96

765

38.63

765

6.62

765

5.82

554

  8 Oxygen

8.66

1215

11.10

1215

6.78

1215

83.98

1215

7.38

1215

6.84

825

  9 Fluorine

9.99

344

8.80

344

7.66

344

91.50

344

7.80

344

8.21

178

11 Sodium

7.13

38

7.52

38

6.13

38

6.30

38

6.14

38

-

-

12 Magnesium

19.41

65

11.31

65

10.22

65

11.32

65

11.31

65

-

-

13 Aluminum

16.35

72

10.14

72

7.78

72

8.37

72

8.41

72

-

-

14 Silicon

10.26

97

12.37

97

6.67

97

6.95

97

6.98

97

-

-

15 Phosphorus

10.23

97

11.54

97

8.26

97

8.44

97

8.32

97

15.94

94

16 Sulfur

8.21

328

11.55

328

7.57

328

8.22

328

8.23

328

9.11

194

17 Chlorine

9.63

384

8.94

384

7.34

384

266.03

384

7.63

384

15.40

156

19 Potassium

12.74

41

19.25

41

16.27

41

18.05

41

18.41

41

-

-

20 Calcium

21.40

40

12.69

40

11.92

40

13.28

40

13.41

40

-

-

30 Zinc

10.43

53

15.98

53

9.11

53

9.98

53

9.67

53

-

-

31 Gallium

10.55

45

12.37

45

6.64

45

8.04

45

7.83

45

-

-

32 Germanium

13.02

67

14.69

67

9.81

67

10.33

67

10.41

67

-

-

33 Arsenic

12.95

49

10.76

49

7.02

49

7.12

49

7.12

49

-

-

34 Selenium

9.51

23

6.33

23

4.28

23

5.05

23

5.12

23

-

-

35 Bromine

8.79

191

7.89

191

5.75

191

7.01

191

6.43

191

8.28

57

37 Rubidium

9.81

15

13.68

15

14.04

15

14.06

15

14.06

15

-

-

38 Strontium

30.28

38

11.46

38

8.11

38

9.51

38

9.90

38

-

-

48 Cadmium

10.11

37

10.97

37

4.28

37

5.53

37

5.42

37

-

-

49 Indium

11.02

54

11.14

54

7.78

54

8.41

54

8.75

54

-

-

50 Tin

12.53

77

12.70

77

7.15

77

7.81

77

7.97

77

-

-

51 Antimony

16.08

58

9.34

58

5.96

58

6.25

58

6.32

58

-

-

52 Tellurium

12.99

44

11.10

44

8.24

44

8.33

44

9.64

44

-

-

53 Iodine

12.83

173

12.33

173

9.21

173

26.35

173

10.25

173

3.26

59

55 Cesium

28.62

40

25.49

40

23.50

40

23.98

40

24.64

40

-

-

56 Barium

34.08

9

12.62

9

12.49

9

11.72

9

11.71

9

-

-

80 Mercury

7.96

51

8.29

51

6.93

51

7.33

51

7.38

51

-

-

81 Thallium

16.73

45

14.61

45

10.32

45

11.08

45

11.20

45

-

-

82 Lead

21.10

45

15.94

45

11.16

45

11.73

45

11.83

45

-

-

83 Bismuth

10.74

53

9.28

53

7.84

53

8.27

53

8.13

53

-

-

All elements,
avoiding double counting

8.53

3143

11.38

3143

6.68

3143

39.69

3143

7.17

3143

6.67

1788

Same as above, but
with double counting

8.67

9361

11.62

9361

6.65

9361

37.31

9361

7.26

9361

6.23

5215