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

(Home PM7 Accuracy Manual)

Empirical Chemical Name

Expt.

PM7

PM6

CH Methylidyne

142.40

-3.24

-0.95

CH2 Methylene, singlet

99.80

3.08

6.10

CH2 Methylene, triplet

99.80

-20.98

-25.47

CH3 Methyl, cation

261.00

-8.68

-3.70

CH4 Methane

-17.89

3.49

5.60

C2H2 Acetylene

54.34

2.80

2.41

C2H3 Vinyl, cation

266.00

-5.53

-4.49

C2H3 Vinyl

59.60

-1.61

-2.24

C2H4 Ethylene, cation

257.00

-11.31

-10.40

C2H4 Ethylene

12.45

1.41

3.26

C2H4 Methylmethylene

90.30

-11.41

-10.03

C2H5 Ethyl, cation

216.00

-1.51

-0.12

C2H5 Ethyl radical

25.00

-8.08

-7.80

C2H6 Ethane

-20.04

1.84

4.22

C3H3 Cyclopropenyl, cation

257.00

14.21

11.25

C3H3 Propynyl, cation

281.00

-1.13

-0.60

C3H4 Allene

45.63

-8.78

-8.11

C3H4 Cyclopropene

66.20

-2.99

-5.28

C3H4 Propyne

44.39

1.60

0.97

C3H5 Allyl, cation

226.00

2.53

4.17

C3H5 Cyclopropyl, cation

235.00

18.34

15.51

C3H5 Propenyl, cation

237.00

-8.30

-9.39

C3H5 Allyl

40.00

-8.64

-8.73

C3H6 Cyclopropane

12.73

-0.71

-1.48

C3H6 Propene

4.88

-0.69

0.74

C3H7 i-Propyl radical

16.80

-11.01

-11.02

C3H8 Propane

-24.83

1.74

3.86

C4H2 Diacetylene

113.00

-0.29

-2.15

C4H4 Vinylacetylene

72.80

-3.09

-3.68

C4H6 1,2-Butadiene

38.80

-9.82

-8.66

C4H6 1,3-Butadiene

26.01

1.16

2.45

C4H6 1-Butyne

39.50

2.17

1.66

C4H6 2-Butyne

34.70

0.62

0.44

C4H6 Bicyclobutane

51.90

13.64

7.61

C4H6 Cyclobutene

37.45

-0.26

-3.69

C4H6 Methyl cyclopropene

58.20

-5.05

-8.05

C4H6 Methylenecyclopropane

47.92

-9.82

-12.09

C4H7 2-Butenyl, cation

200.00

4.92

4.78

C4H7 Cyclobutyl, cation

213.00

6.62

2.30

C4H8 1-Butene

-0.20

-0.10

1.43

C4H8 cis-2-Butene

-1.86

-2.25

-0.64

C4H8 Cyclobutane

6.78

-9.05

-10.29

C4H8 Isobutene

-4.30

-1.35

-0.75

C4H8 trans-2-Butene

-3.00

-2.08

-0.46

C4H9 Isobutyl, cation

176.00

-12.39

-16.13

C4H9 Isobutyl

4.50

-9.02

-9.52

C4H10 Isobutane

-32.41

3.46

4.90

C4H10 n-Butane, trans

-30.36

2.15

4.32

C5H5 Cyclopentadienyl, anion

21.30

-9.07

-3.75

C5H6 Cyclopentadiene

32.10

0.20

-0.02

C5H8 1,2-Dimethyl cyclopropene

46.40

-2.95

-6.14

C5H8 1,4-Pentadiene

25.30

-2.91

-1.88

C5H8 1,cis-3-Pentadiene

19.10

-0.68

0.40

C5H8 1,trans-3-Pentadiene

18.10

-0.27

1.05

C5H8 Bicyclo(2.1.0)-pentane

37.30

-0.40

-5.83

C5H8 Cyclopentene

8.30

-2.92

-3.22

C5H8 Isoprene

18.00

0.51

1.34

C5H8 Methylene cyclobutane

29.10

-10.67

-13.98

C5H8 Spiropentane

44.30

-5.82

-11.09

C5H9 Cyclopentyl, cation

188.00

-0.54

-2.29

C5H10 2-Methyl-2-butene

-9.92

-3.55

-2.19

C5H10 cis-2-Pentene

-6.14

-2.75

-1.04

C5H10 cis-Dimethylcyclopropane

1.30

-1.46

-3.46

C5H10 Cyclopentane

-18.30

-1.65

-1.83

C5H10 trans-2-Pentene

-7.90

-1.86

-0.04

C5H11 Neopentyl, anion

3.20

3.88

11.39

C5H12 Isopentane

-36.80

3.34

5.12

C5H12 n-Pentane

-35.10

1.81

4.08

C5H12 Neopentane

-40.30

4.77

5.28

C6H6 Benzene

19.81

3.15

4.38

C6H6 Fulvene

47.50

7.56

6.20

C6H8 (E)-1,3,5-Hexatriene

40.10

-0.09

1.07

C6H8 (Z)-1,3,5-Hexatriene

41.10

0.05

1.00

C6H8 1,3-Cyclohexadiene

25.40

-5.19

-6.09

C6H8 1,4-Cyclohexadiene

25.00

-5.02

-6.27

C6H10 1,2-Dimethylcyclobutene

19.80

-3.34

-7.75

C6H10 1,5-Hexadiene

20.10

-2.92

-1.71

C6H10 1-Methyl cyclopentene

-1.05

-3.72

-4.49

C6H10 3-Methyl cyclopentene

2.31

-2.84

-3.48

C6H10 4-Methyl cyclopentene

3.50

-4.28

-5.04

C6H10 Bicyclopropyl

30.90

-1.42

-5.93

C6H10 Cyclohexene

-1.08

-2.27

-2.93

C6H11 Cyclohexyl, cation

177.00

1.13

-1.12

C6H12 1-Hexene

-10.06

-0.38

1.26

C6H12 2,3-Dimethyl-1-butene

-15.74

0.96

2.09

C6H12 2,3-Dimethyl-2-butene

-16.80

-3.66

-2.93

C6H12 (Z)-3-Methyl-2-pentene

-14.79

-2.22

-0.49

C6H12 4-Methyl-1-pentene

-11.82

0.52

1.88

C6H12 Cyclohexane

-29.49

2.06

1.98

C6H14 2,2-Dimethyl butane

-44.35

5.26

6.34

C6H14 2,3-Dimethyl butane

-42.49

4.41

6.10

C6H14 2-Methyl pentane

-41.66

3.01

4.94

C6H14 3-Methyl pentane

-41.10

3.28

5.43

C6H14 n-Hexane

-39.92

1.57

3.89

C7H7 Benzyl, cation

212.00

13.60

12.47

C7H7 Tropylium, cation

209.00

9.41

6.52

C7H8 Cycloheptatriene

43.20

-4.65

-5.82

C7H8 Norbornadiene

59.70

-0.56

-2.67

C7H8 Toluene

11.99

1.21

2.21

C7H12 1,2-Dimethyl cyclopentene

-9.89

-4.25

-4.91

C7H12 1-Ethyl cyclopentene

-5.98

-2.99

-3.28

C7H12 1-Methyl cyclohexene

-19.42

6.20

5.41

C7H12 Norbornane

-12.40

3.12

1.82

C7H14 1,1-Dimethyl cyclopentane

-33.05

0.29

-0.84

C7H14 1,2-cis-Dimethyl cyclopentane

-30.96

0.13

-0.40

C7H14 1,2-trans-Dimethyl cyclopentane

-32.67

-0.02

-0.63

C7H14 1,3-cis-Dimethyl cyclopentane

-31.93

-0.70

-1.57

C7H14 1-Heptene

-14.89

-0.66

1.09

C7H14 Ethyl cyclopentane

-30.37

-0.84

-0.94

C7H14 Methyl-cyclohexane

-36.99

3.10

2.83

C7H16 2,2,3-Trimethyl butane

-48.69

5.59

6.77

C7H16 2,2-Dimethyl pentane

-49.29

4.89

6.17

C7H16 2,3-Dimethyl pentane

-47.62

5.21

7.27

C7H16 2,4-Dimethyl pentane

-48.30

5.36

6.30

C7H16 2-Methyl hexane

-46.60

2.85

4.88

C7H16 3,3-Dimethyl pentane

-48.17

5.80

7.40

C7H16 3-Ethyl pentane

-45.34

3.53

5.94

C7H16 3-Methyl hexane

-45.96

2.95

5.21

C7H16 n-Heptane

-44.85

1.39

3.81

C8H8 Cubane

148.70

-23.06

-42.16

C8H8 Cyclooctatetraene

70.70

-11.07

-12.29

C8H8 Styrene

35.30

1.81

2.92

C8H10 Ethylbenzene

7.15

1.33

3.01

C8H10 m-Xylene

4.14

-0.77

-0.16

C8H10 o-Xylene

4.56

-0.23

1.16

C8H10 p-Xylene

4.31

-0.61

0.36

C8H12 1,5-Cyclooctadiene

13.70

0.00

-0.89

C8H12 4-Vinyl cyclohexene

16.62

-3.59

-4.44

C8H14 1-Octyne

19.29

1.94

1.64

C8H14 2,5-Dimethyl 2,4-hexadiene

-4.59

-5.01

-4.57

C8H14 2-Octyne

15.24

0.37

0.29

C8H14 3,4-Dimethyl-(E,E)-2,4-hexadiene

-0.54

-5.29

-3.23

C8H14 3,4-Dimethyl-(E,Z)-2,4-hexadiene

0.74

-9.47

-7.41

C8H14 3,4-Dimethyl-(Z,Z)-2,4-hexadiene

-0.92

-8.59

-6.05

C8H14 3-Octyne

14.94

1.24

1.26

C8H14 4-Octyne

14.36

1.66

1.45

C8H14 Bicyclo(2.2.2)-octane

-24.10

0.85

-1.38

C8H16 1-Octene

-19.82

-0.83

1.02

C8H16 Ethylcyclohexane

-41.05

2.58

2.76

C8H18 2,2,3,3-Tetramethyl butane

-53.99

6.62

7.39

C8H18 2,2,3,3-Tetramethylbutane

-53.83

6.46

7.23

C8H18 2,2,3-Trimethyl pentane

-52.60

4.90

6.43

C8H18 2,2,4-Trimethyl pentane

-53.57

4.40

5.48

C8H18 2,2-Dimethyl hexane

-53.71

4.16

5.59

C8H18 2,3,3-Trimethyl pentane

-51.73

5.43

7.02

C8H18 2,3,4-Trimethyl pentane

-51.97

6.31

7.49

C8H18 2,3-Dimethyl hexane

-51.13

3.50

5.70

C8H18 2,4-Dimethyl hexane

-52.44

3.85

5.87

C8H18 2,5-Dimethyl hexane

-53.21

4.02

5.79

C8H18 2-Methyl heptane

-51.50

2.64

4.78

C8H18 3,3-Dimethyl hexane

-52.61

4.96

6.70

C8H18 3,4-Dimethyl hexane

-50.91

4.45

6.48

C8H18 3-Ethyl hexane

-50.40

3.29

6.14

C8H18 3-Ethyl-2-methyl pentane

-50.48

4.13

6.57

C8H18 3-Ethyl-3-methyl pentane

-51.38

6.94

8.61

C8H18 3-Methyl heptane

-50.82

2.67

5.07

C8H18 4-Methyl heptane

-50.69

2.47

4.87

C8H18 n-Octane

-49.86

1.30

3.82

C9H10 alpha-Methyl styrene

28.27

-1.31

-0.05

C9H10 Cyclopropyl benzene

36.02

1.49

-0.12

C9H18 1,3,5-Trimethyl cyclohexane

-51.48

4.77

4.27

C9H18 cis-cis-trans-1,3,5-Trimethyl cyclohexane

-49.37

3.95

3.37

C9H20 3,3-Diethylpentane

-55.41

5.17

8.17

C9H20 n-Nonane

-54.66

1.00

3.62

C10H8 Azulene

73.50

5.63

2.70

C10H8 Naphthalene

36.05

3.67

4.03

C10H10 1,4-Dicyclopropylbuta-1,3-diyne

134.30

5.21

-2.78

C10H10 1-Butynl benzene

59.42

3.97

3.32

C10H10 2a,4a,6a,6b-Tetrahydrocyclopentapentalene

53.10

-0.87

-5.89

C10H10 Bulvalene

79.85

-9.71

-17.78

C10H10 Diisopropenyldiacetylene

118.10

-0.41

-3.00

C10H10 Tricyclo[6.2.0.0]deca-1(8),2,6-triene

74.00

-2.52

-11.83

C10H12 1,2,6,7-Cyclodecatetraene

85.11

-23.31

-23.82

C10H12 Dispiro[2.2.2.2]deca-4,9-diene

72.30

-8.22

-16.09

C10H12 Tetralin

6.22

-1.49

-1.98

C10H14 (1-Methylpropyl) benzene

-4.17

2.69

4.76

C10H14 (2-Methylpropyl) benzene

-5.15

2.42

4.01

C10H14 1,2,3,4-Tetramethyl benzene

-8.61

-1.94

-1.26

C10H14 1,2,3,4-Tetramethylfulvene

19.90

-3.76

-5.11

C10H14 1,2,3,5-Tetramethyl benzene

-10.33

-3.22

-1.87

C10H14 1,2,4,5-Tetramethyl benzene

-11.30

-1.62

-0.59

C10H14 tert-Butyl benzene

-5.42

4.19

5.51

C10H14 Tetrahydrotriquinacene

3.00

-3.58

-8.52

C10H16 1,2,3,4,5-Pentamethyl-1,3-cyclopentadiene

-5.90

-5.62

-6.00

C10H16 Adamantane

-31.90

3.26

-1.27

C10H16 Camphene

-6.80

5.10

3.11

C10H16 Perhydrotriquinacene

-24.46

-2.00

-6.80

C10H18 1-Methyl-4-(1-methylethyl)-cyclohexene

-26.48

0.55

-0.54

C10H18 4-Methyl-1-(1-methylethyl)-cyclohexene

-26.58

-2.62

-2.96

C10H18 cis-Decalin

-40.45

6.55

4.30

C10H18 Spiro(4-5)decane

-34.68

-2.44

-4.64

C10H18 trans-Decalin

-43.54

3.12

1.27

C10H20 (E)-2,2,5,5-Tetramethyl-3-hexene

-39.90

3.21

4.10

C10H20 (Z)-2,2,5,5-Tetramethyl-3-hexene

-30.30

0.85

0.39

C10H20 1-Decene

-29.78

-1.08

0.98

C10H20 Butyl cyclohexane

-50.95

2.25

2.64

C10H20 Pentyl cyclopentane

-45.15

-1.48

-1.24

C10H22 2,2,5,5-Tetramethylhexane

-68.00

7.04

7.89

C10H22 3,3,4,4-Tetramethylhexane

-63.46

9.92

11.36

C10H22 n-Decane

-59.67

0.91

3.62

C11H16 Pentamethylbenzene

-16.10

-2.90

-2.06

C11H22 1,1,4-Trimethylcycloheptane

-50.26

2.49

1.53

C11H22 Hexyl cyclopentane

-50.07

-1.66

-1.32

C11H22 Pentyl cyclohexane

-55.88

2.01

2.55

C11H24 Undecane

-64.60

0.74

3.55

C12H8 Acenaphthylene

61.60

10.55

8.78

C12H8 Biphenylene

100.48

5.79

-2.14

C12H10 Acenaphthene

37.40

1.11

-0.45

C12H10 Biphenyl

43.53

2.07

3.49

C12H18 Hexamethylbenzene

-18.50

-6.12

-5.37

C12H24 Hexylcyclohexane

-60.80

1.79

2.43

C12H26 n-Duodecane

-69.24

0.28

3.19

C13H10 Fluorene

41.83

7.19

5.93

C13H28 Tri-t-butylmethane

-56.20

6.74

4.02

C13H28 Tridecane

-74.45

0.38

3.39

C14H10 Anthracene

55.20

5.18

4.29

C14H10 Diphenylethyne

92.00

8.61

7.66

C14H10 Phenanthrene

49.50

5.08

4.78

C14H12 9,10-Dihydro-phenanthrene

37.07

0.04

-0.34

C14H12 9-Methyl-9H-fluorene

35.38

7.95

7.29

C14H12 Octalene

131.80

-26.44

-28.46

C14H12 Stilbene

53.36

6.35

7.33

C14H14 1,2,3,4-Tetrahydrophenanthrene

22.07

0.68

-0.51

C14H14 4,4'-Dimethylbiphenyl

26.60

-0.51

0.64

C14H14 Bibenzyl

32.41

2.01

3.65

C14H16 1,4,5,8-Tetramethynaphthalene

19.50

-3.95

-4.22

C14H18 1,2,3,4,5,6,7,8-Octahydro-anthracene

-8.90

-4.05

-6.45

C14H20 Diadamantane

-34.87

2.80

-5.08

C14H24 1,3,5,7-Tetramethyladamantane

-68.00

8.83

2.79

C14H28 (E)-3,4-Di-tert-butyl-3-hexene

-40.22

-7.03

-5.88

C14H28 Cyclotetradecane

-57.18

-7.88

-7.34

C14H28 n-Nonylcyclopentane

-64.85

-2.19

-1.54

C14H28 Octylcyclohexane

-70.65

1.43

2.28

C14H30 3,3,4,4-Tetraethylhexane

-63.46

5.98

7.10

C14H30 Octamethylhexane

-59.35

5.08

4.57

C14H30 Tetradecane

-79.38

0.21

3.32

C15H12 4-Methylphenanthrene

46.80

3.37

3.11

C15H22 1-Methyldiadamantane

-39.85

1.85

-6.00

C15H22 3-Methyladamantane

-37.60

0.26

-7.25

C15H22 4-Methyldiadamantane

-43.53

3.94

-4.53

C15H22 6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-

-24.90

0.79

0.64

C15H30 n-Nonylcyclohexane

-75.58

1.26

2.21

C15H32 Pentadecane

-84.81

0.54

3.75

C16H10 Fluoranthene

69.78

9.20

6.94

C16H10 Pyrene

53.94

8.65

7.54

C16H14 2,7-Dimethylphenanthrene

34.20

0.79

0.03

C16H14 4,5,9,10-Tetrahydropyrene

21.60

5.69

3.53

C16H14 9,10-Dimethylphenanthrene

40.00

-0.06

-0.15

C16H16 (2.2)Metaparacyclophane

52.18

-8.87

-5.69

C16H16 [2.2]Metacyclophane

40.70

0.91

4.32

C16H16 [2.2]Paracyclophane

58.48

-10.85

-7.52

C16H18 1,2,3,6,7,8-Hexahydropyrene

9.73

-0.10

-4.00

C16H28 Tricyclo[8.2.2.2]-hexadecane

-36.40

3.60

-2.41

C16H32 1-Hexadecene

-59.37

-2.10

0.55

C16H32 Decylcyclohexane

-80.51

1.08

2.13

C16H32 n-Undecylcyclopentane

-74.70

-2.54

-1.71

C17H34 n-Dodecylcyclopentane

-79.63

-2.72

-1.78

C17H34 Undecylcyclohexane

-85.43

0.90

2.04

C17H36 Heptadecane

-94.15

-0.33

3.08

C18H14 p-Terphenyl

66.60

1.40

3.29

C18H18 2,5-Diphenyl-1,5-hexadiene

68.00

-9.31

-2.99

C18H18 3,4,5,6-Tetramethylphenanthrene

38.30

-9.96

-7.71

C18H20 [3.3]Paracyclophane

30.92

-12.16

-7.34

C18H22 1,1'-(1,1,2,2-Tetramethyl-1,2-ethanediyl)bis-be

13.70

4.62

9.08

C18H36 Dodecylcyclohexane

-90.36

0.73

1.98

C18H36 n-Tridecylcyclopentane

-84.55

-2.91

-1.86

C18H38 1,1,2,2-Tetra-t-butylethane

-59.90

4.40

0.28

C18H38 Octadecane

-99.08

-0.50

3.01

C19H20 2,6-Diphenyl-1,6-heptadiene

61.90

-3.61

-1.56

C19H38 n-Tetradecylcyclopentane

-89.48

-3.07

-1.94

C19H38 n-Tridecylcyclohexane

-95.28

0.55

1.90

C19H40 Nonadecane

-104.00

-0.68

2.92

C20H14 9,10-Dihydro-9,10[1',2']benzanthracene

76.90

2.72

3.16

C20H16 3,9-Dimethylbenz[a]anthracene

45.10

8.60

7.00

C20H16 5,6-Dimethyl chrysene

62.70

-2.36

-2.38

C20H16 9,10-Dimethyl-1,2-benzanthracene

66.30

-2.62

-2.61

C20H30 1,3,5-Tri-tert-butyl pentalene

3.40

8.66

6.63

C20H30 Hexacyclopropylethane

111.50

3.38

-10.88

C20H36 Tetra-tert-butyltetrahedrane

6.20

19.05

9.98

C20H38 Meso-3,4-dicyclohexyl-2,5-dimethylhexane

-71.60

-9.91

-8.89

C20H40 Tetradecylcyclohexane

-100.21

0.37

1.82

C20H42 Eicosane

-108.93

-0.85

2.86

C21H26 1,8-Paracyclophane

6.90

-3.04

2.30

C21H42 Hexadecylcyclopentane

-99.33

-2.23

-1.18

C21H42 Pentadecylcyclohexane

-105.14

0.90

2.44

C22H26 1,1'-Diphenyl-1,1'-bicyclopentyl

26.60

-3.63

0.05

C22H38 DL-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl

-50.40

-3.97

-2.42

C22H38 Meso-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetrameth

-58.40

4.46

6.52

C22H44 n-Hexadecylcyclohexane

-110.06

0.01

1.66

C24H18 p-Quaterphenyl

91.40

-1.05

1.35

C24H30 1,1'-Diphenyl-1,1'-bicyclohexyl

10.40

-2.30

2.88

C24H32 6,6'-Paracyclophane

-18.50

2.89

8.06

C25H20 Tetraphenylmethane

93.90

2.91

11.10

C26H18 9,9'-Bi-9H-fluorene

95.40

5.98

7.79

C26H22 1,1,1,2-Tetraphenylethane

87.30

2.47

11.53

C26H22 1,1,2,2-Tetraphenylethane

85.40

0.52

9.00

C26H26 Pentacyclo hexacosa nonane

78.00

-14.09

-5.81

C26H38 2,3-Dimethyl-2,3-bis(4-t-butylphenyl)butane

-33.30

2.91

8.10

C26H54 11-n-butyl docosane

-141.80

2.58

6.91

C26H54 5-n-butyl docosane

-140.40

1.27

5.52

C28H22 9,9'-Dimethyl-9,9'-bifluorene

94.30

-0.44

2.87

C28H38 1,1-Diphenyl-1,1-bicyclooctyl

16.60

-6.01

-1.36

C31H64 11-Decyl heneicosane

-167.30

1.24

6.83

C32H50 2,4,5,7-Tetramethyl-4,5-bis(4-t-butylphenyl) oc

-60.60

1.35

11.91

C32H66 Dotriacontane

-166.50

-4.51

0.38

C34H54 4,5-Dipropyl-4,5-bis(4-t-butylphenyl) octane

-50.80

-15.22

-1.88

C38H62 5,6-Dibutyl-5,6-bis(4-tert-butylphenyl)decane

-58.60

-21.23

-5.61