Date:Sun Jul 12 17:28:18 2020

Average Errors in Heats of Formation and Geometries of Solids, per element

 

Heats of Formation (Kcal/mol)

Geometric Error (Arb. Units)

Element

PM7

No. in set

PM6-D3H4

No. in set

PM7

PM6-D3H4

Hydrogen

10.08

144

27.82

142

23.38

29.56

Helium

0.09

1

0.06

1

0.00

0.00

Lithium

16.46

22

22.27

21

25.73

27.93

Beryllium

12.81

13

35.55

13

24.54

23.16

Boron

9.10

20

25.32

20

21.55

33.66

Carbon

11.73

120

28.03

118

23.37

28.69

Nitrogen

12.99

75

125.69

75

22.67

27.72

Oxygen

15.73

313

119.68

307

24.54

31.37

Fluorine

19.09

54

67.42

51

31.10

39.38

Neon

1.37

1

0.40

1

6.26

71.95

Sodium

13.04

27

54.13

27

25.22

41.24

Magnesium

13.50

21

42.00

21

22.24

24.86

Aluminum

19.08

23

73.83

23

20.64

27.19

Silicon

13.88

30

61.97

30

16.98

26.09

Phosphorus

21.35

27

73.05

27

27.26

33.44

Sulfur

15.80

55

78.32

53

22.65

30.09

Chlorine

16.12

74

61.78

72

27.00

33.50

Argon

0.46

1

0.81

1

28.90

25.79

Potassium

23.16

40

52.66

40

24.43

35.62

Calcium

18.47

18

40.81

18

22.92

22.68

Scandium

3.58

5

49.51

5

28.35

27.99

Titanium

13.35

20

75.22

20

21.46

33.18

Vanadium

14.01

6

106.17

5

29.13

34.77

Chromium

18.47

13

127.11

13

29.92

34.49

Manganese

19.15

14

126.83

14

34.94

33.13

Iron

19.34

18

112.64

17

28.98

41.11

Cobalt

24.05

12

2859.23

3

24.95

75.38

Nickel

8.63

10

39.82

10

29.62

41.00

Copper

11.03

13

36.28

13

24.54

32.99

Zinc

15.86

12

142.89

11

19.18

21.35

Gallium

7.19

7

39.68

7

22.01

33.39

Germanium

6.44

4

11.82

4

22.10

22.56

Arsenic

14.29

9

33.43

9

27.41

34.26

Selenium

10.69

2

15.39

2

27.95

35.26

Bromine

12.21

60

44.07

58

24.81

35.08

Krypton

0.68

1

0.73

1

34.05

55.37

Rubidium

8.50

13

24.78

13

38.79

45.16

Strontium

12.06

14

43.04

14

29.58

34.82

Yttrium

18.86

5

38.43

5

27.48

41.87

Zirconium

19.69

11

127.45

10

24.21

38.38

Niobium

9.96

6

49.41

6

22.81

33.36

Molybdenum

11.46

10

253.68

9

26.58

36.15

Technetium

4.47

1

184.21

1

25.61

44.21

Ruthenium

29.15

5

75.56

5

28.17

46.65

Rhodium

19.04

3

448.95

3

27.90

65.42

Palladium

6.80

4

29.48

4

30.45

30.71

Silver

32.41

10

400.56

9

53.46

81.90

Cadmium

7.07

12

97.32

11

24.89

42.84

Indium

7.40

5

18.99

5

21.85

22.98

Tin

15.20

8

40.31

8

32.12

29.19

Antimony

20.50

8

17.68

8

29.50

35.10

Tellurium

20.93

6

142.39

6

26.94

35.50

Iodine

12.76

56

65.38

55

24.99

36.50

Xenon

9.19

2

41.72

2

44.68

81.58

Cesium

20.01

10

38.92

10

33.49

44.04

Barium

16.84

17

214.75

16

21.30

47.84

Lanthanum

17.50

5

798.63

5

27.85

46.08

Cerium

-

-

-

-

17.25

18.92

Praseodymium

-

-

-

-

20.09

17.84

Neodymium

-

-

-

-

22.84

24.85

Samarium

-

-

-

-

19.23

19.86

Europium

-

-

-

-

19.67

22.78

Gadolinium

-

-

-

-

17.46

22.37

Terbium

-

-

-

-

19.42

22.88

Dysprosium

-

-

-

-

20.94

24.04

Holmium

-

-

-

-

24.31

24.32

Erbium

-

-

-

-

23.00

19.06

Thulium

-

-

-

-

19.30

24.08

Ytterbium

-

-

-

-

21.75

21.77

Lutetium

23.62

3

39.14

2

28.55

24.44

Hafnium

20.87

4

72.81

4

21.98

55.35

Tantalum

23.21

5

133.60

5

36.03

31.88

Tungsten

20.49

14

45.40

12

28.64

36.98

Rhenium

35.03

4

111.70

3

24.15

34.77

Osmium

10.59

3

190.35

3

25.79

30.59

Iridium

11.84

6

2318.05

3

28.21

70.74

Platinum

17.19

6

38.43

6

20.65

28.85

Gold

19.04

7

41.92

7

33.62

42.25

Mercury

14.23

18

62.03

18

26.11

43.52

Thallium

11.24

11

55.57

11

31.79

51.95

Lead

22.50

20

61.90

20

28.68

41.43

Bismuth

19.08

10

21.88

10

35.91

44.17