Heats of Formation (Kcal/mol)

Geometric Error (Arb. Units)

Element

PM7

No. in set

PM6-D3H4

No. in set

PM7

PM6-D3H4

Hydrogen

10.41

144

28.47

142

23.55

30.25

Helium

0.09

1

0.06

1

0.00

0.00

Lithium

16.63

22

22.37

21

26.46

28.08

Beryllium

12.98

13

35.59

13

25.94

23.19

Boron

9.46

20

25.50

20

22.52

33.73

Carbon

11.97

120

28.36

118

23.52

29.27

Nitrogen

13.37

75

126.54

75

22.81

28.51

Oxygen

16.29

313

120.06

307

25.02

31.92

Fluorine

19.42

54

67.89

51

31.77

39.57

Neon

1.54

1

0.40

1

6.16

71.97

Sodium

13.18

27

56.03

27

25.43

42.05

Magnesium

16.24

21

42.07

21

23.82

25.15

Aluminum

18.91

23

73.85

23

20.78

27.42

Silicon

13.99

30

61.93

30

17.14

26.28

Phosphorus

20.57

27

73.55

27

27.74

34.00

Sulfur

15.83

55

77.86

53

22.76

30.41

Chlorine

19.44

74

61.93

72

27.41

33.94

Argon

0.46

1

0.81

1

29.25

25.79

Potassium

23.28

40

52.62

40

24.62

35.49

Calcium

18.55

18

40.84

18

22.99

23.28

Scandium

3.67

5

49.49

5

28.37

28.11

Titanium

17.29

20

75.20

20

23.67

33.58

Vanadium

13.74

6

106.63

5

29.34

35.04

Chromium

21.32

13

126.41

13

31.04

34.45

Manganese

20.39

14

127.14

14

35.72

33.28

Iron

19.97

18

113.70

17

30.54

41.88

Cobalt

22.78

12

2856.05

3

25.20

75.13

Nickel

7.57

10

40.61

10

30.24

41.18

Copper

11.05

13

34.88

13

24.76

34.48

Zinc

15.69

12

142.88

11

19.91

21.77

Gallium

10.50

7

39.68

7

22.89

33.34

Germanium

6.62

4

11.82

4

22.00

22.42

Arsenic

15.18

9

33.44

9

27.47

34.19

Selenium

10.70

2

15.39

2

28.05

35.59

Bromine

12.45

60

45.02

58

24.81

35.90

Krypton

0.68

1

0.73

1

34.06

55.12

Rubidium

9.44

13

25.55

13

39.12

44.94

Strontium

12.06

14

43.02

14

29.95

35.35

Yttrium

16.87

5

45.30

5

27.91

43.64

Zirconium

19.95

11

127.34

10

24.54

38.52

Niobium

10.12

6

49.38

6

23.71

33.58

Molybdenum

12.61

10

253.70

9

26.66

36.45

Technetium

4.51

1

184.20

1

26.32

44.19

Ruthenium

73.58

5

75.31

5

30.35

46.72

Rhodium

19.13

3

449.16

3

28.59

65.43

Palladium

6.77

4

29.06

4

30.49

31.76

Silver

33.81

10

400.65

9

54.37

82.46

Cadmium

7.26

12

97.32

11

24.91

42.76

Indium

8.48

5

18.99

5

22.27

23.22

Tin

15.36

8

40.32

8

33.24

29.04

Antimony

18.37

8

17.79

8

30.43

35.58

Tellurium

21.38

6

142.39

6

28.44

35.64

Iodine

13.04

56

65.56

55

25.32

36.98

Xenon

9.13

2

41.72

2

44.75

81.98

Cesium

20.09

10

38.79

10

33.48

43.97

Barium

17.02

17

218.80

16

21.91

47.72

Lanthanum

17.99

5

798.64

5

28.60

46.27

Cerium

-

-

-

-

17.22

19.48

Praseodymium

-

-

-

-

20.21

18.70

Neodymium

-

-

-

-

22.80

25.48

Samarium

-

-

-

-

19.26

20.02

Europium

-

-

-

-

19.61

22.87

Gadolinium

-

-

-

-

17.43

23.02

Terbium

-

-

-

-

19.38

22.95

Dysprosium

-

-

-

-

20.89

24.37

Holmium

-

-

-

-

24.34

24.60

Erbium

-

-

-

-

23.05

19.08

Thulium

-

-

-

-

19.21

24.03

Ytterbium

-

-

-

-

21.68

22.33

Lutetium

23.73

3

39.14

2

28.79

25.42

Hafnium

20.91

4

72.81

4

22.03

55.78

Tantalum

23.24

5

133.61

5

36.01

32.20

Tungsten

21.91

14

49.69

12

30.07

37.58

Rhenium

34.87

4

110.34

3

24.32

34.64

Osmium

10.38

3

190.43

3

25.88

31.09

Iridium

12.10

6

2318.62

3

29.02

71.66

Platinum

17.10

6

38.48

6

21.17

29.62

Gold

19.10

7

41.91

7

33.97

43.24

Mercury

14.23

18

62.06

18

26.04

44.02

Thallium

11.04

11

55.57

11

32.90

51.94

Lead

22.24

20

61.91

20

30.17

41.42

Bismuth

19.23

10

21.90

10

35.88

44.50