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

(Home PM7 Accuracy Manual)

Empirical Chemical Name

Expt.

PM7

PM6

CHCl Chloromethylene

80.00

-5.54

-4.06

CH3Cl Methyl chloride

-20.00

3.46

4.94

CH4Cl CH3ClH(+)

189.00

2.63

-11.96

C2HCl Chloroacetylene

51.10

5.85

2.32

C2H3Cl Chloroethylene

8.60

-3.33

-2.76

C2H5Cl Chloroethane

-26.80

1.27

2.93

C3H5Cl 2-Chloropropene

-5.00

-2.57

-2.34

C3H7Cl 1-Chloropropane

-31.60

0.94

2.64

C3H7Cl 2-Chloropropane

-34.60

-0.64

0.54

C4H9Cl 1-Chloro-2-methylpropane

-38.10

1.09

3.07

C4H9Cl 2-Chloro-2-methylpropane

-43.00

-2.25

-2.03

C5H11Cl 1-Chloropentane

-41.80

1.11

2.93

C6H5Cl Chlorobenzene

13.01

0.06

0.66

C7H7Cl Benzyl chloride

4.50

2.13

4.96

C8H9Cl 1-Chloro-4-ethylbenzene

-0.90

0.59

1.45

C10H7Cl 1-Chloronaphthalene

27.50

2.38

2.89

C10H7Cl 2-Chloronaphthalene

32.80

-2.66

-3.06

CHCl2 CHCl2(+)

212.00

9.98

-1.04

CH2Cl2 Dichloromethane

-22.96

4.75

5.09

C2H2Cl2 1,1-Dichloroethylene

0.60

-0.44

-1.92

C2H2Cl2 cis-Dichloroethylene

1.00

-0.75

-0.08

C2H2Cl2 trans-1,2-Dichloroethylene

1.10

-1.28

-2.50

C2H4Cl2 1,1-Dichloroethane

-30.50

-1.06

-0.48

C2H4Cl2 trans-1,2-Dichloroethane

-30.30

0.38

0.68

C3H6Cl2 1,2-Dichloropropane

-38.90

-1.51

-0.59

C6H4Cl2 1,2-Dichlorobenzene

7.89

-2.03

-0.31

C6H4Cl2 1,3-Dichlorobenzene

6.72

-2.31

-2.58

C6H4Cl2 1,4-Dichlorobenzene

5.88

-1.54

-1.72

CHCl3 Chloroform

-24.66

4.74

3.69

C2HCl3 Trichloroethylene

-2.00

-1.60

-3.10

C2H3Cl3 1,1,1-Trichloroethane

-35.50

-0.81

-1.35

C2H3Cl3 1,2,2-Trichloroethane

-35.42

1.71

2.59

C6H3Cl3 1,2,3-Trichlorobenzene

1.97

-2.79

-0.14

C6H3Cl3 1,2,4-Trichlorobenzene

1.16

-3.21

-2.47

C6H3Cl3 1,3,5-Trichlorobenzene

-0.61

-2.68

-3.99

C2H2Cl4 1,1,2,2-Tetrachloroethane

-37.20

1.13

2.85

C2H2Cl4 1,2,2,2-Tetrachloroethane

-32.42

-4.43

-2.33

C6H2Cl4 1,2,3,4-Tetrachlorobenzene

-6.07

-0.86

2.63

C6H2Cl4 1,2,3,5-Tetrachlorobenzene

-8.34

0.32

1.84

C6H2Cl4 1,2,4,5-Tetrachlorobenzene

-7.80

-0.15

1.46

C2HCl5 Pentachloroethane

-33.90

-4.47

-0.04

C6HCl5 Pentachlorobenzene

-9.56

-2.96

1.25

C6H6Cl6 gamma Hexachlorocyclohexane

-70.70

-5.22

3.46