Date: Thu Mar 11 09:02:26 2021

Errors in Heat of Formation

Errors in Calculated Heats of Formation for compounds containing the elements H C N (kcal/mol)

(Home Accuracy Manual)

Empirical

Name

Expt.

PM7

PM6-D3H4

PM6

PM6-DH2X

PM6-DH+

RM1

CNH Hydrogen cyanide

32.30

-2.45

0.94

0.94

0.94

0.94

-1.76
CNH Hydrogen isocyanide

46.40

-7.72

0.16

0.16

0.16

0.16

-3.95
CNH4 CH2-NH2, cation

178.00

3.13

8.34

4.95

4.93

4.93

-5.71
CNH4 CH3-NH.

37.00

-1.83

5.55

0.50

0.49

0.49

2.43
CNH4 CH3NH, anion

30.50

0.83

12.72

7.38

7.36

7.36

9.75
CNH5 Methylamine

-5.50

2.07

11.31

3.10

3.07

3.07

1.27
C2NH3 Acetonitrile

17.70

0.51

7.58

2.81

2.70

2.70

4.06
C2NH3 Methyl isocyanide

39.08

-0.17

10.94

6.39

6.32

6.32

6.85
C2NH5 Ethyleneimine (Azirane)

30.20

2.09

2.44

-0.64

-0.70

-0.70

6.13
C2NH6 Dimethyl nitrogen, anion

24.70

-0.55

16.15

6.16

6.00

6.00

0.67
C2NH7 Dimethylamine

-4.43

0.19

11.42

1.35

1.17

1.17

0.60
C2NH7 Ethylamine

-11.40

0.06

10.21

0.23

0.04

0.04

-0.32
C3NH3 Acrylonitrile

44.10

-0.35

3.09

1.89

1.63

1.63

2.56
C3NH5 Ethyl cyanide

12.10

1.52

10.50

3.92

3.59

3.59

4.72
C3NH7 Cyclopropylamine

18.42

-0.34

1.90

-3.99

-4.30

-4.30

0.30
C3NH9 Isopropylamine

-20.00

2.41

14.80

1.69

1.21

1.21

0.71
C3NH9 n-Propylamine

-16.80

0.58

12.60

1.08

0.68

0.68

0.07
C3NH9 Trimethylamine

-5.67

-0.52

15.78

1.23

0.77

0.77

-0.03
C4NH5 (E)-2-Butenenitrile

33.63

-0.54

6.22

1.52

1.06

1.06

4.04
C4NH5 (Z)-2-Butenenitrile

32.03

1.18

7.87

3.23

2.68

2.68

5.54
C4NH5 3-Butenenitrile

37.70

-0.03

4.21

1.66

1.16

1.16

3.75
C4NH5 Pyrrole

25.90

0.56

-0.75

-0.15

-0.53

-0.53

-2.92
C4NH7 Butanenitrile

7.45

0.99

11.52

3.31

2.75

2.75

4.22
C4NH7 Isobutane nitrile

5.60

2.37

14.19

4.40

3.74

3.74

4.59
C4NH9 Pyrrolidine

-0.80

-4.76

-0.46

-7.13

-7.75

-7.75

-7.22
C4NH11 2-Butylamine

-25.40

3.57

17.81

3.16

2.33

2.33

1.54
C4NH11 2-Methyl-1-propylamine

-23.57

4.32

19.18

4.58

3.74

3.74

2.02
C4NH11 N-Butylamine

-22.70

3.56

17.44

4.34

3.69

3.69

2.46
C4NH11 t-Butylamine

-28.90

4.70

20.50

2.80

1.91

1.91

0.46
C5NH5 Pyridine

34.60

-2.86

-1.27

-0.67

-1.28

-1.28

-4.17
C5NH7 N-Methyl pyrrole

24.60

1.14

4.14

0.37

-0.43

-0.43

0.85
C5NH9 1,2,3,6-Tetrahydropyridine

7.10

3.68

5.10

0.75

-0.13

-0.13

1.74
C5NH9 2-Cyanobutane

0.58

2.80

16.53

5.08

4.06

4.06

5.33
C5NH9 Butyl cyanide

2.65

0.86

12.95

3.18

2.39

2.39

4.04
C5NH9 t-Butylnitrile

-0.79

2.26

17.99

3.59

2.46

2.46

2.55
C5NH11 Cyclopentylamine

-13.11

0.30

7.36

-1.76

-2.78

-2.78

-4.81
C5NH11 Piperidine

-11.30

-2.54

3.11

-4.84

-5.87

-5.87

-5.26
C5NH13 N-Methyl-n-butylamine

-25.90

5.79

21.84

6.92

6.03

6.03

6.25
C6NH7 1-Cyclopentenecarbonitrile

37.38

-3.02

1.43

-2.78

-3.77

-3.77

-3.03
C6NH7 2-Cyclopentenecarbonitrile

33.90

3.44

5.61

3.28

2.21

2.21

3.11
C6NH7 2-Methyl pyridine

23.65

-1.93

3.54

-0.48

-1.51

-1.51

-2.74
C6NH7 3-Methyl pyridine

24.76

-2.69

3.76

-0.37

-1.37

-1.37

-3.82
C6NH7 4-Methyl pyridine

24.80

-3.51

2.37

-1.78

-2.79

-2.79

-4.06
C6NH7 Aniline

20.80

0.60

2.68

1.34

0.24

0.24

-4.46
C6NH9 2,5-Dimethyl-1H-pyrrole

9.50

-1.96

4.63

-4.02

-5.27

-5.27

-5.92
C6NH9 Cyclopentanecarbonitrile

11.70

-1.01

5.03

-1.06

-2.25

-2.25

-1.35
C6NH13 2-Methylpiperidine

-20.19

4.13

12.78

1.77

0.31

0.31

-1.29
C6NH13 Cyclohexamethylenimine

-10.80

-4.51

2.58

-7.29

-8.90

-8.91

-5.28
C6NH13 Cyclohexanamine

-25.07

4.63

13.32

2.74

1.29

1.29

-0.84
C6NH15 Di-n-propylamine

-27.84

1.72

19.41

2.80

1.66

1.66

2.31
C6NH15 Diiospropylamine

-32.58

1.97

20.68

0.21

-1.51

-1.51

1.98
C6NH15 Triethylamine

-22.06

1.00

19.81

-0.95

-3.13

-3.13

3.30
C7NH5 Phenyl cyanide

51.50

2.03

2.66

3.77

2.52

2.52

2.97
C7NH9 1-Cyclohexenecarbonitrile

24.27

0.84

6.40

0.85

-0.63

-0.63

0.83
C7NH9 2,6-Dimethylpyridine

13.42

-1.76

7.48

-1.14

-2.60

-2.60

-1.95
C7NH9 2-Cyclohexenecarbonitrile

26.22

2.27

5.75

1.99

0.36

0.36

1.94
C7NH9 Benzylamine

20.98

0.12

3.15

-0.12

-1.74

-1.74

-1.15
C7NH9 m-Toluidine

14.60

-3.29

2.44

-3.92

-5.44

-5.44

-7.69
C7NH9 N-Methylaniline

20.10

1.93

6.35

2.33

0.87

0.87

0.50
C7NH9 o-Toluidine

12.70

0.46

7.45

0.85

-0.75

-0.75

-4.68
C7NH9 p-Toluidine

9.99

2.33

8.93

2.48

0.97

0.97

-2.68
C7NH11 Cyanocyclohexane

-0.90

3.89

11.23

3.95

2.29

2.29

2.76
C7NH11 Cyclohexanecarbonitrile

-0.85

3.84

11.17

3.90

2.24

2.24

2.71
C7NH13 Hexahydro-1H-pyrrolizine

-0.93

-7.78

-4.06

-13.01

-15.09

-15.09

-13.98
C7NH13 n-Heptanenitrile

-7.40

0.71

16.13

3.26

1.97

1.97

4.11
C7NH17 Isopropylbutylamine

-39.44

5.67

25.44

5.59

3.96

3.96

6.01
C8NH11 1-Norbornylcyanide

17.98

2.58

7.70

1.12

-0.88

-0.88

-5.05
C8NH11 1-Norbornylisocyanide

39.60

-3.35

4.72

-1.76

-3.79

-3.79

-6.65
C8NH11 5-Ethyl-2-methyl-pyridine

8.34

0.15

12.65

2.20

0.44

0.44

-0.65
C8NH11 N,N-Dimethyl aniline

24.02

-0.81

9.33

0.03

-1.95

-1.95

-0.16
C8NH11 N-Ethyl aniline

13.40

0.92

6.58

0.76

-1.23

-1.23

0.79
C8NH15 3-Azabicyclo[3.2.2]nonane

-10.44

-2.09

1.86

-7.38

-10.11

-10.12

-8.69
C8NH15 n-Heptyl cyanide

-12.10

0.29

17.39

2.96

1.42

1.42

3.81
C8NH17 N-(2-Methylpropylidene)-butylamine

-21.80

0.73

24.01

4.72

2.89

2.89

4.18
C8NH19 2-Methyl-N-(2-methylpropyl)-1-propanamine

-43.21

6.11

29.48

6.67

4.52

4.52

5.37
C8NH19 Di-sec-butylamine

-43.88

3.69

26.53

2.79

0.29

0.29

5.17
C8NH19 Dibutylamine

-40.89

4.83

25.72

6.00

4.37

4.37

5.45
C8NH19 N-(2-Methylpropyl)-1-butanamine

-41.80

5.42

27.44

6.30

4.41

4.41

5.06
C8NH19 n-Octylamine

-41.46

1.92

22.40

3.08

1.45

1.44

1.25
C9NH7 Isoquinoline

48.90

-0.31

-0.55

1.16

-0.87

-0.87

-3.71
C9NH7 Quinoline

47.92

1.77

1.08

2.78

0.75

0.75

-2.08
C9NH9 2,6-Dimethylbenzonitrile

34.94

-1.63

8.03

-0.13

-2.50

-2.50

0.93
C9NH11 (1a,2a,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitri

36.20

-1.90

-0.75

-3.43

-6.05

-6.05

-8.50
C9NH11 (1a,2b,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitri

36.60

-2.49

-1.44

-4.01

-6.64

-6.64

-8.78
C9NH11 1,2,3,4-Tetrahydroquinoline

19.60

-2.80

-1.77

-4.86

-7.20

-7.20

-8.67
C9NH11 5,6,7,8-Tetrahydroquinoline

16.96

-4.14

0.99

-3.89

-6.11

-6.12

-7.91
C9NH13 N,N-Dimethyl m-toluidine

17.40

-4.10

10.21

-3.83

-6.26

-6.26

-3.03
C9NH13 N,N-Dimethyl p-toluidine

16.50

-2.16

12.66

-1.39

-3.79

-3.79

-1.92
C9NH13 N-Ethyl m-toluidine

7.29

-2.99

6.84

-3.70

-6.17

-6.17

-2.48
C9NH17 cis-3,7a-H-cis-5,8-H-3,5-Dimethylpyrrolizidine

-15.90

-5.00

4.03

-10.94

-14.21

-14.22

-12.20
C9NH17 Decahydro trans-quinoline

-26.99

-0.37

5.40

-4.47

-7.16

-7.16

-6.71
C9NH19 2,2,6,6-Tetramethyl piperidine

-38.22

1.78

20.38

-3.87

-7.34

-7.38

-5.46
C10NH9 2-Methyl-quinoline

38.03

1.64

4.69

1.79

-0.69

-0.69

-1.64
C10NH9 4-Methyl-quinoline

38.74

1.03

5.13

2.01

-0.56

-0.56

-1.88
C10NH9 6-Methyl-quinoline

38.48

1.48

5.17

2.13

-0.33

-0.33

-2.18
C10NH9 8-Methyl-quinoline

40.08

0.40

4.48

1.53

-1.06

-1.06

-3.34
C10NH11 2,4,6-Trimethyl-benzonitrile

25.43

-2.47

11.17

-1.70

-4.52

-4.52

0.81
C10NH11 2,4,6-Trimethylphenyl isocyanide

56.60

-15.26

2.45

-10.44

-13.21

-13.21

-9.95
C10NH15 N,N-Diethyl aniline

14.80

-5.47

7.63

-5.38

-8.78

-8.77

-2.46
C10NH19 n-Nonyl cyanide

-21.90

-0.10

20.30

2.77

0.73

0.73

3.63
C11NH11 2,6-Dimethyl quinoline

28.90

1.12

8.68

1.05

-1.87

-1.87

-2.02
C11NH11 2,7-Dimethyl quinoline

29.11

0.68

7.96

0.35

-2.57

-2.57

-2.27
C11NH15 1-Adamantyl cyanide

-1.80

2.60

5.10

-1.96

-5.78

-5.78

-11.32
C11NH15 1-Adamantyl isocyanide

17.48

-0.82

4.32

-2.71

-6.48

-6.48

-9.47
C11NH17 2-Methyl-6-t-butylaniline

-10.70

4.32

27.43

4.19

0.14

0.14

-1.07
C11NH21 n-Undecanenitrile

-27.10

0.00

22.05

2.97

0.68

0.69

3.84
C12NH9 Carbazole

50.10

5.97

0.28

3.23

-0.13

-0.13

-2.46
C12NH11 2-Biphenylamine

44.08

-0.43

-0.32

0.54

-3.15

-3.18

-5.73
C12NH11 Biphenylamine

48.20

2.12

-1.13

1.40

-1.81

-1.83

-2.07
C12NH23 2-n-Butyl-2-methylhexanenitrile

-31.84

0.34

28.82

3.61

-0.36

-0.37

4.31
C13NH9 6,7-Benzoquinoline

58.20

5.96

4.26

6.61

2.94

2.94

0.12
C13NH9 a-Benzoquinoline

59.85

4.11

1.59

4.52

0.83

0.83

-1.99
C13NH9 Acridine

65.46

6.24

2.60

5.45

1.90

1.90

-0.01
C13NH9 Benzo[f]quinoline

55.90

8.66

6.53

8.80

5.09

5.09

2.80
C13NH9 Phenanthridine

57.48

6.68

4.98

7.33

3.66

3.66

0.84
C13NH11 N-Methylcarbazole

47.60

8.13

7.57

6.18

2.09

2.10

2.99
C13NH15 1,2,3,4-Tetrahydro-N-methylcarbazole

22.30

3.47

7.87

0.20

-4.14

-4.14

-3.12
C14NH13 9-Ethyl-9H-carbazole

40.56

7.32

8.14

5.35

0.46

0.48

3.45
C14NH27 Tetradecanenitrile

-41.78

-0.63

26.38

2.64

-0.39

-0.39

3.54
C16NH35 Dioctylamine

-76.53

-0.35

33.75

1.61

-2.02

-2.02

1.14
C18NH15 Triphenylamine

78.10

1.30

-4.16

1.88

-4.95

-4.96

-2.30
C24NH51 Trioctylamine

-114.00

0.26

51.95

4.35

-2.32

-2.31

4.96
CN2H2 Diazomethane

71.00

-15.03

-11.60

-12.98

-13.05

-13.05

-11.93
CN2H2 N=N-CH2-

79.00

14.87

18.52

17.14

17.13

17.13

22.22
CN2H6 Methylhydrazine

22.60

-8.16

-0.49

-8.54

-8.70

-8.70

-1.35
C2N2H8 1,1-Dimethylhydrazine

20.00

-7.18

5.02

-7.50

-7.95

-7.95

-1.80
C2N2H8 1,2-Dimethylhydrazine

22.00

-8.47

1.05

-8.83

-9.21

-9.21

-1.43
C2N2H8 Ethylenediamine

-4.10

1.00

8.68

-0.49

-1.02

-1.06

-1.27
C3N2H4 1H-Pyrazole

42.90

1.89

-0.59

-0.07

-0.39

-0.39

-0.05
C3N2H4 Imidazole

31.76

1.46

1.77

2.27

1.96

1.96

-3.81
C3N2H10 1,2-Propanediamine

-12.81

1.50

11.99

-0.33

-1.24

-1.19

-1.79
C4N2H2 Fumaronitrile

81.30

-3.72

-2.14

-1.55

-2.10

-2.10

0.00
C4N2H4 1,3-Diazine

47.00

-6.80

-2.44

-1.88

-2.37

-2.37

-8.04
C4N2H4 Pyrazine

46.90

-2.55

0.06

0.65

0.13

0.13

-6.25
C4N2H4 Pyridazine

66.50

-13.35

-11.84

-11.32

-11.84

-11.84

-15.94
C4N2H4 Succinonitrile

50.11

-1.37

3.29

0.76

0.09

0.09

3.07
C4N2H6 2-Methyl-1H-imidazole

21.50

2.26

6.07

1.95

1.22

1.22

-3.24
C4N2H8 (Dimethylamino) acetonitrile

27.34

0.88

12.77

2.29

1.34

1.34

2.43
C4N2H8 1,4,5,6-Tetrahydropyrimidine

13.20

-0.82

4.43

0.12

-0.71

-0.71

-2.74
C4N2H10 Piperazine

6.00

-0.79

1.34

-4.63

-5.64

-5.64

-5.47
C5N2H6 2-Aminopyridine

28.23

-0.05

3.54

2.34

1.33

1.33

-5.92
C5N2H6 3-Aminopyridine

34.46

-3.04

-0.19

-1.79

-2.76

-2.76

-10.39
C5N2H6 4-Aminopyridine

31.05

-3.20

-0.29

-1.61

-2.59

-2.59

-9.43
C5N2H6 Dimethyl propanedinitrile

47.12

-1.95

8.59

-0.35

-1.61

-1.61

-1.37
C5N2H8 2-Ethyl-1H-imidazole

16.30

2.51

8.29

2.63

1.44

1.44

-2.91
C5N2H10 Diethylcyanamide

15.20

3.86

18.11

5.76

4.43

4.43

4.54
C5N2H12 Butylmethyldiazene

18.86

-5.19

12.83

-1.43

-2.48

-2.48

1.35
C5N2H14 N,N-Dimethyl-1,3-propanediamine

-8.29

1.70

19.28

2.02

0.68

0.68

0.87
C6N2H4 2-Cyanopyridine

67.09

0.38

1.14

2.14

1.01

1.01

-2.07
C6N2H4 3-Cyanopyridine

66.42

-2.48

-0.88

0.24

-0.89

-0.89

-3.45
C6N2H4 4-Cyanopyridine

67.76

-2.86

-1.65

-0.54

-1.68

-1.68

-3.97
C6N2H8 2,3-Dimethyl pyrazine

30.11

-4.24

8.24

-1.63

-3.08

-3.08

-6.94
C6N2H8 Hexanedinitrile

35.70

0.36

8.83

3.24

2.08

2.08

6.12
C6N2H8 Phenylhydrazine

48.49

-4.84

-4.97

-6.64

-8.06

-8.06

-3.10
C6N2H12 3(Dimethylamino) propanenitrile

21.60

-5.65

10.00

-3.81

-5.30

-5.30

-2.19
C6N2H12 Tetramethyldiazetine

35.90

9.18

22.58

3.62

1.67

1.67

1.22
C6N2H12 Triethylenediamine

11.50

-0.66

2.17

-6.38

-8.31

-8.31

-8.30
C6N2H14 1,2-Diisopropyldiazene

8.60

-1.87

18.56

-0.56

-2.29

-2.29

0.97
C6N2H14 Dipropyldiazene

12.40

-4.16

15.55

-0.57

-1.90

-1.90

2.28
C7N2H6 1H-Benzimidazole

43.43

8.07

6.14

7.68

6.05

6.05

-0.24
C7N2H6 1H-Indazole

58.08

4.99

0.34

2.00

0.36

0.36

0.27
C7N2H10 1-Methyl-1-phenylhydrazine

50.38

-4.56

-0.43

-6.67

-8.60

-8.60

-2.69
C7N2H10 t-Butylmalononitrile

30.29

3.39

18.14

4.86

2.55

2.55

3.94
C7N2H10 Trimethyl pyrazine

17.80

-3.01

12.80

-0.38

-2.21

-2.21

-6.02
C7N2H12 1-Piperidineacetonitrile

19.80

3.11

9.91

1.75

-0.26

-0.26

0.03
C7N2H14 3,3,5,5-Tetramethyl-1-pyrazoline

9.40

-4.14

12.93

-6.73

-9.39

-9.39

-11.23
C8N2H4 m-Dicyanobenzene

86.69

-0.46

0.16

1.81

0.01

0.01

0.89
C8N2H4 o-Dicyanobenzene

87.83

-0.01

0.57

2.29

0.33

0.33

0.90
C8N2H4 p-Dicyanobenzene

85.64

0.39

1.08

2.73

0.93

0.93

1.96
C8N2H6 Phthalazine

78.85

-9.44

-9.35

-7.71

-9.59

-9.59

-13.67
C8N2H6 Quinazoline

58.10

-0.09

2.07

3.74

1.88

1.88

-4.14
C8N2H6 Quinoxaline

57.43

5.65

5.70

7.36

5.46

5.46

-1.02
C8N2H12 n-Pentylmalonodinitrile

32.45

-1.09

11.97

1.52

-0.40

-0.40

1.77
C8N2H12 Tetramethylbutanedinitrile

24.05

1.35

21.51

3.52

0.40

0.40

1.99
C8N2H12 Tetramethylpyrazine

13.10

-6.39

15.02

-3.90

-6.29

-6.29

-8.89
C8N2H14 1,4-Dimethyl-2,3-diaza-bicyclo[2.2.2]oct-2-ene

22.08

-7.34

3.53

-11.05

-13.73

-13.73

-19.54
C8N2H16 3,4,5,6-Tetrahydro-3,3,6,6-tetramethylpyridazin

10.00

-12.08

7.53

-13.82

-16.96

-16.96

-19.51
C8N2H18 Di-n-butyldiazene

2.19

-3.78

19.06

-0.15

-1.96

-1.97

2.57
C8N2H18 Di-tert-butyldiazene

-8.70

2.64

30.40

2.35

-0.59

-0.59

1.61
C8N2H20 1,2-Dibutylhydrazine

-14.20

-4.62

13.83

-5.98

-8.35

-8.36

2.32
C9N2H8 3-Quinolinamine

49.81

-0.44

-0.01

-0.50

-2.92

-2.92

-10.23
C9N2H8 5-Quinolinamine

50.33

-1.52

-0.23

-1.01

-3.55

-3.55

-10.09
C9N2H8 6-Quinolinamine

49.26

-1.13

-0.83

-1.31

-3.74

-3.74

-10.39
C9N2H8 8-Quinolinamine

44.84

1.85

3.19

3.18

0.57

0.59

-7.42
C9N2H18 2-(Diethylamino)-pentanenitrile

-1.10

1.65

23.42

3.38

0.04

0.04

4.73
C10N2H8 2,2-Bipyridyl

69.10

-2.65

-3.09

-0.93

-3.42

-3.42

-8.15
C10N2H8 2,4-Bipyridyl

67.93

-1.33

-0.72

0.82

-1.68

-1.69

-5.97
C10N2H8 4,4'-Bipyridine

70.05

-6.05

-5.53

-2.95

-5.58

-5.59

-9.72
C10N2H10 2,3-Dimethyl quinoxaline

41.32

2.62

11.62

3.87

0.99

0.99

-2.47
C10N2H12 alpha N,N-dimethylamino phenylacetonitrile

52.66

-5.76

5.69

-4.30

-7.25

-7.25

-3.01
C10N2H16 Ethyl(1,1-dimethylpropyl)malonodinitrile

14.64

5.79

30.35

8.95

4.73

4.73

6.15
C10N2H16 Meso-2,3-diethyl-2,3-dimethylsuccinodinitrile

15.31

2.90

27.93

6.44

2.15

2.15

4.18
C10N2H16 Methyl(1,1,2-trimethylpropyl)malonodinitrile

18.96

3.52

30.09

6.13

1.70

1.70

4.04
C12N2H8 Phenazine

80.90

5.32

1.92

4.74

1.35

1.35

-3.88
C12N2H8 Phenazone

89.90

-3.66

-6.31

-3.85

-7.33

-7.33

-12.70
C12N2H10 cis-Azobenzene

107.70

-17.67

-19.24

-15.75

-19.49

-19.52

-21.17
C12N2H10 Diphenyl diazene

96.90

-1.56

-3.62

-0.99

-3.92

-3.92

-2.94
C12N2H12 4,4'-Dimethyl-2,2'-bipyridine

50.02

-4.19

3.90

-3.35

-6.73

-6.73

-8.29
C12N2H20 1,(1-Piperidinyl) cyclohexanecarbonitrile

0.84

4.06

14.29

0.10

-4.73

-4.73

-3.91
C13N2H16 a-Phenyl-1-piperidineacetonitrile

45.43

3.13

5.52

1.72

-3.14

-3.15

-1.37
C18N2H12 2,2'-Biquinoline

101.80

0.78

-4.19

0.38

-5.20

-5.20

-8.91
C20N2H36 Tetraisobutylsuccinonitrile

-26.70

-6.48

42.45

1.97

-9.51

-10.30

6.59
C3N3H3 1,3,5-Triazine

53.98

-4.53

4.61

5.10

4.73

4.73

-4.37
C5N3H Ethylenetricarbonitrile

124.40

-7.62

-6.12

-5.07

-6.17

-6.17

-5.19
C5N3H3 1,1,1-Ethanetricarbonitrile

100.97

-6.19

-0.98

-4.71

-6.08

-6.08

-7.21
C9N3H3 1,3,5-Tricyanobenzene

121.80

-0.99

-0.41

1.79

-0.59

-0.59

0.36
C11N3H7 1,1,1-Tricyano-2-phenyl ethane

129.24

-4.59

-4.78

-2.94

-6.59

-6.59

-5.54
C15N3H11 2,2',6',2'-Terpyridine

94.30

6.50

4.40

8.35

3.71

3.72

-3.50
CN4H2 1-H Tetrazole

76.60

-1.55

3.51

3.78

3.61

3.61

-1.03
CN4H2 2-H-Tetrazole

79.95

-3.60

-0.30

-0.04

-0.20

-0.20

-2.32
C6N4H12 1,3,5,7-Tetraazaadamantane

47.60

-16.19

-12.25

-19.63

-22.15

-22.16

-21.97
C3N6H6 Melamine

12.40

20.07

34.64

30.09

28.49

28.49

4.57