Average Errors in DH_f (Kcal.mol^-1)  (home)

Calculated error for various methods

Mol. No.

Molecule

Exp. H.o.F

HF 6-31G

B3LYP

AM1

PM3

PM6

1

Methane

-17.9

6.6

-1.2

6.6

4.9

5.6

2

Acetylene

54.3

9.2

7.6

9.2

-3.6

2.4

3

Ethylene

12.5

5.8

0.8

5.8

4.2

3.3

4

Methylmethylene

90.3

-3.1

-0.2

-3.1

-1.7

-10.0

5

Ethane

-20.2

3.7

-3.3

3.7

2.1

4.4

6

Propyne

44.4

5.8

3.3

5.8

-4.2

1.0

7

Allene

45.6

6.6

-0.7

6.6

1.4

-8.1

8

Cyclopropene

66.2

9.9

3.0

9.9

1.9

-5.3

9

Allyl

40.0

-10.5

-1.7

-10.5

-0.4

-2.1

10

Propene

4.9

4.2

-1.2

4.2

1.5

0.7

11

Cyclopropane

12.7

4.3

-1.3

4.3

3.5

-1.5

12

Propane

-24.8

2.2

-4.4

2.2

1.2

3.9

13

Diacetylene

113.0

5.1

2.5

5.1

-10.6

-2.1

14

Vinylacetylene

72.8

2.5

0.1

2.5

-6.5

-3.7

15

1,3-Butadiene

26.0

5.3

0.4

5.3

5.0

2.5

16

2-Butyne

34.7

3.1

-0.1

3.1

-5.0

0.4

17

Cyclobutene

37.5

6.4

0.8

6.4

0.2

-3.7

18

1,2-Butadiene

38.8

5.2

-2.2

5.2

-0.9

-8.7

19

1-Butyne

39.5

4.7

2.7

4.7

-3.9

1.7

20

Methylenecyclopropane

47.9

3.7

-3.0

3.7

-3.4

-12.1

21

Bicyclobutane

51.9

9.5

2.1

9.5

17.3

7.6

22

Methyl cyclopropene

58.2

6.8

-0.7

6.8

-0.9

-8.1

23

Isobutene

-4.3

4.7

-1.3

4.7

0.9

-0.8

24

trans-2-Butene

-3.0

3.5

-2.3

3.5

-0.8

-0.5

25

cis-2-Butene

-1.9

5.8

-0.2

5.8

-0.7

-0.6

26

1-Butene

-0.2

5.6

0.7

5.6

1.9

1.4

27

Cyclobutane

6.8

2.9

-2.7

2.9

-10.6

-10.3

28

Isobutane

-32.4

3.5

-2.9

3.5

2.8

4.9

29

n-Butane

-30.4

1.8

-4.4

1.8

1.2

4.3

30

Cyclopentadiene

32.1

6.4

1.6

6.4

-0.4

0.0

31

Cyclopentene

8.3

3.0

-0.5

3.0

-5.3

-3.2

32

Isoprene

18.0

7.9

3.0

7.9

4.1

1.3

33

1,trans-3-Pentadiene

18.1

7.3

2.3

7.3

3.1

1.0

34

1,cis-3-Pentadiene

19.1

5.0

-0.7

5.0

1.9

0.4

35

1,4-Pentadiene

25.3

3.8

0.6

3.8

1.2

-1.9

36

Methylene cyclobutane

29.1

3.8

-1.4

3.8

-9.5

-14.0

37

Bicyclo(2.1.0)-pentane

37.3

5.3

-0.4

5.3

0.4

-5.8

38

Spiropentane

44.3

4.0

-1.9

4.0

-1.3

-11.1

39

1,2-Dimethyl cyclopropene

46.4

8.0

0.0

8.0

0.2

-6.1

40

Cyclopentane

-18.3

1.3

-2.9

1.3

-5.7

-1.5

41

2-Methyl-2-butene

-9.9

5.8

-0.9

5.8

-2.3

-2.4

42

trans-2-Pentene

-7.9

2.5

-2.9

2.5

-0.9

0.0

43

cis-2-Pentene

-6.1

3.5

-3.2

3.5

-1.6

-1.0

44

cis-Dimethylcyclopropane

1.3

2.5

-3.4

2.5

0.1

-3.5

45

Neopentane

-40.3

5.4

-0.8

5.4

4.4

5.3

46

n-Pentane

-35.1

0.6

-5.2

0.6

0.6

4.1

47

Benzene

19.8

1.2

-3.0

1.2

3.6

4.4

48

Fulvene

47.5

10.4

5.3

10.4

8.6

6.2

49

1,4-Cyclohexadiene

25.0

3.1

0.9

3.1

-5.6

-6.3

50

1,3-Cyclohexadiene

25.4

3.8

0.2

3.8

-5.1

-5.7

51

(E)-1,3,5-Hexatriene

40.1

3.9

-1.7

3.9

4.9

1.1

52

(Z)-1,3,5-Hexatriene

41.1

4.9

-0.8

4.9

4.5

1.0

53

Cyclohexene

-1.1

1.3

-1.6

1.3

-3.9

-2.9

54

1-Methyl cyclopentene

-1.1

2.4

-1.6

2.4

-6.1

-4.5

55

3-Methyl cyclopentene

2.3

2.1

-1.2

2.1

-5.0

-3.5

56

4-Methyl cyclopentene

3.5

1.0

-2.3

1.0

-6.6

-5.0

57

1,2-Dimethylcyclobutene

19.8

2.3

-4.4

2.3

-3.7

-7.8

58

1,5-Hexadiene

20.1

2.9

0.1

2.9

0.9

-1.7

59

Bicyclopropyl

30.9

5.3

0.9

5.3

5.1

-5.9

60

Cyclohexane

-29.5

0.4

-3.3

0.4

-1.6

2.0

61

2,3-Dimethyl-2-butene

-16.8

7.3

-1.1

7.3

-5.2

-2.9

62

2,3-Dimethyl-1-butene

-15.7

6.7

0.8

6.7

3.3

2.0

63

3-Methyl-2-pentene

-14.8

5.1

-2.3

5.1

-0.8

-1.3

64

4-Methyl-1-pentene

-11.8

3.2

-1.3

3.2

2.5

1.9

65

1-Hexene

-10.1

1.4

-2.8

1.4

1.0

1.3

66

3-Methyl pentane

-41.1

2.9

-3.4

2.9

1.9

5.4

67

n-Hexane

-39.9

-0.5

-6.0

-0.5

-0.1

3.9

68

Toluene

12.0

1.7

-3.4

1.7

2.0

2.2

69

Cycloheptatriene

43.2

6.7

1.2

6.7

-0.8

-5.8

70

Norbornadiene

59.7

9.0

5.0

9.0

-1.0

-2.7

71

1-Methyl cyclohexene

-19.4

11.0

7.4

11.0

4.9

5.4

72

Norbornane

-12.4

2.4

0.1

2.4

-1.4

1.8

73

1,2-Dimethyl cyclopentene

-9.9

2.9

-1.9

2.9

-7.1

-4.9

74

1-Ethyl cyclopentene

-6.0

2.0

-1.7

2.0

-5.4

-3.3

75

Methyl-cyclohexane

-37.0

1.4

-2.3

1.4

0.0

2.8

76

1,1-Dimethyl cyclopentane

-33.1

4.2

0.1

4.2

-2.9

-0.6

77

1,2-trans-Dimethyl cyclopentane

-32.7

2.5

-1.6

2.5

-3.3

-0.6

78

1,3-cis-Dimethyl cyclopentane

-31.9

1.6

-2.4

1.6

-4.1

-1.6

79

1,2-cis-Dimethyl cyclopentane

-31.0

2.9

-1.2

2.9

-3.0

0.0

80

Ethyl cyclopentane

-30.4

1.2

-2.5

1.2

-4.6

-0.9

81

1-Heptene

-14.9

0.2

-3.5

0.2

0.3

1.1

82

2,2-Dimethyl pentane

-49.3

5.2

-0.8

5.2

3.9

6.2

83

2,2,3-Trimethyl butane

-48.7

7.9

1.0

7.9

4.9

6.8

84

2,4-Dimethyl pentane

-48.3

6.8

-0.2

6.8

3.2

5.8

85

3,3-Dimethyl pentane

-48.2

6.7

0.1

6.7

5.3

7.4

86

2,3-Dimethyl pentane

-47.6

5.6

-0.8

5.6

4.2

7.3

87

2-Methyl hexane

-46.6

1.2

-4.4

1.2

1.1

4.9

88

3-Methyl hexane

-46.0

1.9

-4.0

1.9

1.3

5.2

89

3-Ethyl pentane

-45.3

4.6

-1.8

4.6

1.0

5.9

90

n-Heptane

-44.9

-1.5

-6.6

-1.5

-0.6

3.8

91

Styrene

35.3

2.4

-2.2

2.4

3.8

3.0

92

Cyclooctatetraene

70.7

5.4

3.1

5.4

-4.1

-12.3

93

Cubane

148.7

9.2

2.3

9.2

-35.0

-42.2

94

m-Xylene

4.1

2.1

-3.7

2.1

0.6

-0.2

95

p-Xylene

4.3

2.0

-3.8

2.0

0.4

0.4

96

o-Xylene

4.6

2.3

-3.8

2.3

0.9

1.2

97

Ethylbenzene

7.2

0.6

-4.0

0.6

2.2

3.0

98

1,5-Cyclooctadiene

13.7

17.1

13.3

17.1

3.1

-0.9

99

4-Vinyl cyclohexene

16.6

2.9

1.7

2.9

-1.9

-4.4

100

Bicyclo(2.2.2)-octane

-24.1

3.3

1.4

3.3

-3.8

-1.4

101

2,5-Dimethyl 2,4-hexadiene

-4.6

5.5

-2.9

5.5

-3.9

-4.6

102

3,4-Dimethyl-(Z,Z)-2,4-hexadiene

-0.9

5.7

-0.7

5.7

-3.9

-6.1

103

3,4-Dimethyl-(E,E)-2,4-hexadiene

-0.5

7.4

-0.9

7.4

-3.8

-5.8

104

3,4-Dimethyl-(E,Z)-2,4-hexadiene

0.7

5.2

-1.7

5.2

-5.1

-7.4

105

4-Octyne

14.4

-0.7

-2.1

-0.7

-4.6

1.5

106

3-Octyne

14.9

-1.1

-2.5

-1.1

-5.2

1.3

107

2-Octyne

15.2

-1.4

-2.9

-1.4

-6.4

0.3

108

1-Octyne

19.3

0.9

0.5

0.9

-5.4

1.6

109

Ethylcyclohexane

-41.1

0.8

-2.8

0.8

-0.8

2.8

110

1-Octene

-19.8

-0.8

-4.2

-0.8

-0.2

1.0

111

2,2,3,3-Tetramethyl butane

-54.0

11.8

4.5

11.8

6.6

7.4

112

2,2-Dimethyl hexane

-53.7

3.7

-2.0

3.7

2.8

5.6

113

2,2,4-Trimethyl pentane

-53.6

7.4

0.4

7.4

3.0

5.4

114

2,5-Dimethyl hexane

-53.2

2.9

-2.7

2.9

2.4

5.8

115

3,3-Dimethyl hexane

-52.6

5.5

-0.8

5.5

3.6

6.7

116

2,4-Dimethyl hexane

-52.4

3.4

-2.5

3.4

2.0

5.9

117

2,3,4-Trimethyl pentane

-52.0

8.2

1.4

8.2

4.4

7.5

118

2,2,3-Trimethyl pentane

-51.7

6.9

0.0

6.9

2.9

5.6

119

2-Methyl heptane

-51.5

0.1

-5.0

0.1

0.6

4.8

120

3-Ethyl-3-methyl pentane

-51.4

9.3

2.1

9.3

4.4

8.6

121

2,3-Dimethyl hexane

-51.1

3.2

-2.8

3.2

2.3

5.7

122

3,4-Dimethyl hexane

-50.9

5.8

-0.9

5.8

1.9

6.5

123

3-Methyl heptane

-50.8

0.9

-4.6

0.9

0.7

5.1

124

4-Methyl heptane

-50.7

0.9

-4.7

0.9

0.6

4.9

125

3-Ethyl-2-methyl pentane

-50.5

6.6

-0.1

6.6

1.3

6.6

126

3-Ethyl hexane

-50.4

3.8

-2.2

3.8

2.3

5.9

127

n-Octane

-49.9

-2.4

-7.1

-2.4

-1.0

3.8

128

alpha-Methyl styrene

28.3

2.7

-2.2

2.7

2.6

0.0

129

Cyclopropyl benzene

36.0

3.9

0.3

3.9

6.2

0.4

130

1,3,5-Trimethyl cyclohexane

-51.5

3.0

-0.5

3.0

2.9

4.3

131

cis-cis-trans-1,3,5-Trimethyl cyclohexane

-49.4

3.2

-0.5

3.2

1.9

3.4

132

3,3-Diethylpentane

-55.4

8.0

0.9

8.0

3.7

8.2

133

n-Nonane

-54.7

-3.5

-7.8

-3.5

-1.6

3.6

134

Naphthalene

36.1

0.1

-4.9

0.1

4.5

4.0

135

Azulene

73.5

8.1

-8.1

8.1

7.7

2.7

136

2a,4a,6a,6b-Tetrahydrocyclopentapentalene