Date:Wed May 06 16:37:22 2015

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

No. in set

PM7

PM6

All solids,

14.92

670

559.05

670

22.42

33.30

Hydrogen

10.04

144

44.17

144

19.81

29.34

Helium

0.10

1

0.00

1

0.00

0.00

Lithium

16.19

22

31.89

22

22.26

27.25

Beryllium

12.58

13

60.35

13

22.71

22.18

Boron

8.65

20

24.16

20

18.38

32.58

Carbon

12.23

120

2503.92

120

19.97

28.34

Nitrogen

12.73

75

42.30

75

19.46

27.14

Oxygen

15.19

313

1065.89

313

20.50

31.39

Fluorine

21.33

54

107.35

54

27.72

38.04

Neon

1.52

1

0.08

1

0.00

71.31

Sodium

12.67

27

49.62

27

21.85

39.98

Magnesium

12.80

21

50.78

21

19.78

23.10

Aluminum

17.73

23

67.62

23

19.19

27.18

Silicon

14.27

30

60.90

30

16.40

25.90

Phosphorus

22.40

27

73.67

27

25.14

32.86

Sulfur

15.18

55

151.42

55

20.17

29.54

Chlorine

15.29

74

77.68

74

22.52

32.58

Argon

0.55

1

0.14

1

23.83

23.82

Potassium

22.47

40

48.56

40

20.51

33.69

Calcium

19.72

18

47.23

18

19.46

21.14

Scandium

4.32

5

52.61

5

24.68

24.48

Titanium

17.07

20

67.83

20

19.89

30.14

Vanadium

9.20

6

110.14

6

26.37

31.48

Chromium

13.98

13

168.68

13

25.26

32.71

Manganese

18.51

14

131.30

14

33.79

30.18

Iron

23.27

18

101.12

18

25.88

35.42

Cobalt

23.94

12

26731.42

12

21.12

74.32

Nickel

8.67

10

47.02

10

28.72

37.42

Copper

12.12

13

39.30

13

20.21

34.51

Zinc

15.71

12

130.47

12

18.32

25.97

Gallium

7.57

7

41.46

7

20.83

30.73

Germanium

6.71

4

10.61

4

20.72

21.94

Arsenic

12.64

9

30.71

9

25.56

35.76

Selenium

10.74

2

16.61

2

24.16

34.50

Bromine

11.95

60

51.91

60

21.47

32.96

Krypton

0.92

1

0.01

1

31.43

55.06

Rubidium

9.50

13

25.08

13

34.05

43.71

Strontium

13.18

14

46.73

14

25.37

32.24

Yttrium

18.29

5

37.57

5

16.95

35.86

Zirconium

19.25

11

201.01

11

21.03

40.57

Niobium

10.24

6

49.64

6

22.54

31.62

Molybdenum

11.17

10

285.77

10

21.81

36.60

Technetium

4.48

1

188.13

1

21.41

36.55

Ruthenium

14.89

5

78.10

5

24.35

47.46

Rhodium

19.54

3

243.17

3

22.04

59.02

Palladium

6.66

4

33.78

4

28.64

30.16

Silver

30.04

10

556.73

10

50.00

81.48

Cadmium

7.55

12

87.93

12

21.63

40.84

Indium

7.10

5

17.21

5

20.37

21.93

Tin

15.52

8

40.87

8

29.17

28.55

Antimony

18.84

8

17.01

8

26.86

32.72

Tellurium

18.60

6

138.16

6

20.78

35.66

Iodine

12.84

56

64.07

56

21.51

35.15

Xenon

8.76

2

44.33

2

41.18

78.89

Cesium

19.48

10

36.81

10

26.62

40.98

Barium

15.97

17

196.96

17

16.99

45.95

Lanthanum

20.61

5

792.27

5

25.03

45.39

Cerium

-

-

-

-

14.47

17.97

Praseodymium

-

-

-

-

15.37

16.50

Neodymium

-

-

-

-

17.88

22.69

Samarium

-

-

-

-

15.39

17.93

Europium

-

-

-

-

15.06

22.82

Gadolinium

-

-

-

-

26.08

21.68

Terbium

-

-

-

-

15.45

20.67

Dysprosium

-

-

-

-

18.82

22.19

Holmium

-

-

-

-

22.63

24.04

Erbium

-

-

-

-

18.00

18.69

Thulium

-

-

-

-

15.87

22.56

Ytterbium

-

-

-

-

19.40

18.47

Lutetium

21.91

3

270.57

3

25.33

27.73

Hafnium

20.23

4

70.08

4

19.68

54.24

Tantalum

21.87

5

120.43

5

33.30

30.84

Tungsten

20.61

14

105.74

14

24.51

40.18

Rhenium

22.39

4

216.62

4

18.93

31.34

Osmium

10.84

3

211.12

3

23.13

25.05

Iridium

10.55

6

753.69

6

20.78

62.47

Platinum

17.94

6

39.03

6

18.84

29.52

Gold

20.84

7

39.49

7

33.26

40.07

Mercury

14.23

18

58.09

18

25.08

42.71

Thallium

12.50

11

50.10

11

24.96

49.65

Lead

21.49

20

59.34

20

21.83

38.84

Bismuth

19.44

10

21.71

10

31.66

41.23