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

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Empirical Chemical Name

Expt.

PM7

PM6

CH3Br Bromomethane

-9.10

1.64

3.45

C2H3Br Bromoethylene

18.71

-1.82

-1.37

C2H5Br Bromoethane

-15.20

1.22

2.18

C3H5Br 3-Bromopropene

10.90

0.18

0.31

C3H7Br 1-Bromopropane

-20.50

1.44

2.30

C3H7Br 2-Bromopropane

-23.50

2.19

1.63

C6H5Br Bromobenzene

25.20

0.99

0.45

C10H7Br 1-Bromonaphthalene

41.66

2.58

0.99

C10H7Br 2-Bromonaphthalene

41.97

1.28

-0.22

C12H25Br 1-Bromo-dodecane

-64.50

-0.33

1.39

C16H33Br 1-Bromo-hexadecane

-83.70

-1.54

0.58

CH2Br2 Dibromomethane

-3.53

4.32

6.33

C2H4Br2 1,1-Dibromoethane

-9.80

2.09

2.34

C4H8Br2 1,4-Dibromobutane

-20.55

1.37

1.11

CHBr3 Bromoform

4.40

5.09

7.99

C2H3Br3 1,1,1-Tribromoethane

-1.10

0.77

1.16