Errors in Calculated Heats of Formation  for Species containing H C I (kcal/mol)

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Empirical Chemical Name

Expt.

PM7

PM6

CH3I Methyl iodide

3.40

0.20

4.14

C2H5I Iodoethane

-2.00

0.17

3.28

C3H5I 3-Iodo-1-propene

23.80

-2.79

-0.85

C3H5I E-1-Iodo-1-propene

22.26

-3.48

-1.13

C3H5I Z-1-Iodo-1-propene

20.66

-0.83

0.52

C3H7I 1-Iodopropane

-7.10

0.17

3.13

C3H7I 2-Iodopropane

-9.80

1.84

3.12

C4H9I 1-Butyl iodide

-12.00

0.07

3.09

C4H9I tert-Butyl iodide

-17.20

2.67

1.40

C6H5I Iodobenzene

39.40

-0.64

0.63

C6H11I Iodocyclohexane

-11.94

-1.09

-1.80

C7H7I Benzyl iodide

25.10

4.55

6.90

C7H7I m-Iodotoluene

31.90

-3.17

-2.03

C7H7I o-Iodotoluene

31.70

-2.12

-1.62

C7H7I p-Iodotoluene

29.10

-0.18

0.64

C10H7I 1-Iodonaphthalene

55.90

1.65

0.90

C10H7I 2-Iodonaphthalene

56.20

-0.29

-0.12

CH2I2 Diiodomethane

27.00

-1.61

2.70

C2H2I2 E-1,2-Diiodoethene

49.56

-4.49

-1.67

C2H2I2 Z-1,2-Diiodoethene

49.56

-2.82

-0.38

C2H4I2 1,2-Diiodoethane

17.50

-1.26

0.78

C3H6I2 1,2-Diiodopropane

8.50

2.02

2.11

C3H6I2 1,3-Diiodopropane

10.80

0.05

3.60

C4H8I2 1,2-Diiodobutane

2.90

2.34

4.35

C4H8I2 1,4-Diiodobutane

6.93

-1.81

1.90

C6H4I2 1,2-Diiodobenzene

60.00

-1.83

-1.71

CHI3 Iodoform

50.40

-0.04

3.88