Date: Thu May 07 10:28:09 2015 Errors in Heat of Formation

Errors in Calculated Heats of Formation (kcal/mol)

(Home PM7 Accuracy Manual)

Empirical Chemical Name

Expt.

PM7

PM6

RM1

PM3

AM1

MNDOD

MNDO

Ref.

H Hydrogen, cation

365.72

-58.34

-54.26

-37.80

-12.14

-50.81

-39.05

-39.05

1

H Hydrogen, atom

52.10

0.00

0.00

0.00

0.00

0.00

0.00

0.00

1

H2 Hydrogen

0.00

-32.01

-25.73

-1.90

-13.39

-5.18

0.72

0.72

2

He Helium, atom

0.00

0.00

0.00

-

-

-

0.00

-

1

Li Lithium, cation

163.91

-14.71

-16.89

-

-3.28

-11.62

-13.48

-13.48

3

Li Lithium, 2P(u) 2s(0) 2p(1)

81.20

11.48

3.04

-

1.03

-0.30

22.50

22.50

4

Li Lithium, atom

38.41

0.00

0.00

-

0.00

0.00

0.00

0.00

1

LiH Lithium hydride

33.28

-0.70

9.09

-

8.29

3.90

6.79

14.63

3

Li2 Lithium dimer

51.60

-15.76

-20.58

-

12.05

-2.30

-14.56

3.48

3

Be Beryllium, atom

76.96

0.00

0.00

-

0.00

0.00

0.00

0.00

1

BeH Beryllium hydride, cation

276.40

-45.24

-24.79

-

-23.49

0.28

-37.86

-37.86

5

BeH Beryllium hydride

75.60

-18.88

-6.19

-

6.41

-3.79

-15.94

-15.94

3

BeH2 Beryllium dihydride

30.00

-22.92

13.69

-

20.29

1.86

-24.41

-24.41

5

LiBeH Lithium beryllium hydride

75.80

0.54

0.55

-

4.32

-8.46

-15.56

-15.95

6

Be2 Beryllium, dimer

152.30

2.23

-7.73

-

-15.59

-76.65

-26.89

-26.89

5

B Boron, cation

229.74

-13.29

32.07

-

74.19

-

29.93

29.93

7

B Boron, atom

135.70

-37.24

-5.54

-

-1.33

-

-7.61

-7.61

7

BH Borane(1)

107.40

-4.85

-6.49

-

-9.70

-

-35.34

-35.34

8

BH2 Borane(2)

81.30

-5.88

6.08

-

7.18

-

-15.74

-15.74

9

BH3 Borane

23.90

-0.36

8.86

-

18.39

-

-12.18

-12.18

8

B2 Boron dimer

198.40

-41.22

3.43

-

1.45

-

-5.01

-5.01

8

B2H4 Diborane(4)

45.70

-7.02

11.64

-

0.64

-

-32.02

-32.02

10

B2H6 Diborane

8.50

4.14

5.59

-

3.26

-

-10.35

-10.35

3

B4H10 Tetraborane(10)

15.80

-10.18

-5.42

-

-21.40

-

-5.66

-5.66

3

B5H9 Pentaborane(9)

17.50

7.21

12.74

-

-1.34

-

13.82

13.82

3

B5H11 Pentaborane(11)

24.30

-6.18

-4.76

-

-13.94

-

-8.93

-8.93

11

B6H10 Hexaborane(10)

22.60

1.42

3.36

-

-5.96

-

-3.76

-3.76

3

B10H14 Decaborane(14)

7.10

-1.67

-14.06

-

6.13

-

9.56

9.56

11

C Carbon, cation

430.64

-70.19

-57.77

-48.07

-32.32

-31.81

-41.24

-41.24

7

C Carbon, atom

170.89

0.00

0.00

0.00

0.00

0.00

0.00

0.00

1

CH Methylidyne

142.40

-3.24

-0.95

-2.84

4.43

2.63

1.18

1.18

12

CH2 Methylene, singlet

99.80

3.08

6.10

2.31

13.42

11.05

7.56

7.56

5

CH2 Methylene, triplet

99.80

-20.98

-25.47

-27.55

-27.30

-21.78

-25.19

-25.19

13

CH3 Methyl, cation

261.00

-8.68

-3.70

-15.14

-4.46

-8.66

-17.13

-17.13

14

CH4 Methane

-17.89

3.49

5.60

4.00

4.86

9.10

5.93

5.93

15

LiCH3 Methyl lithium

25.20

-2.26

-4.48

-

0.38

0.01

-21.97

0.82

6

C2H2 Acetylene

54.34

2.80

2.41

-7.90

-3.65

0.44

3.53

3.53

15

C2H3 Vinyl, cation

266.00

-5.53

-4.49

-13.55

-2.09

-4.57

-0.34

-0.34

16

C2H3 Vinyl

59.60

-1.61

-2.24

0.42

3.66

5.15

4.17

4.17

16

C2H4 Ethylene, cation

257.00

-11.31

-10.40

-18.12

-8.30

-13.16

-18.71

-18.71

17

C2H4 Ethylene

12.45

1.41

3.26

2.31

4.16

4.00

2.93

2.93

15

C2H4 Methylmethylene

90.30

-11.41

-10.03

-8.13

-1.68

-2.63

-1.95

-1.95

18

C2H5 Ethyl, cation

216.00

-1.51

-0.12

-3.36

6.45

0.77

3.65

3.65

19

C2H5 Ethyl radical

25.00

-8.08

-7.81

-8.66

-7.69

-6.89

-12.20

-12.20

20

C2H6 Ethane

-20.04

1.84

4.22

2.54

1.88

2.60

0.29

0.29

7

LiC2H Lithium acetylide

64.90

7.01

8.71

-

1.75

9.62

-21.16

6.68

5

LiC2H3 LiCH=CH2

49.70

-6.09

-5.02

-

-2.33

-0.14

-36.15

-2.88

21

LiC2H5 Ethyl lithium

26.20

-8.27

-9.23

-

-4.29

-6.01

-31.82

-5.49

6

B4C2H6 C2B4H6

29.40

28.26

25.83

-

57.47

-

33.14

33.14

9

C3 Carbon, trimer

196.00

-19.86

-18.05

0.00

10.63

16.43

24.30

24.30

5

C3H3 Cyclopropenyl, cation

257.00

14.21

11.25

11.13

12.81

19.37

15.52

15.52

17

C3H3 Propynyl, cation

281.00

-1.13

-0.60

-16.59

-5.69

-7.36

-15.60

-15.60

17

C3H4 Allene

45.63

-8.78

-8.11

-1.53

1.40

0.48

-1.73

-1.73

15

C3H4 Cyclopropene

66.20

-2.99

-5.28

3.16

1.94

8.58

2.07

2.07

15

C3H4 Propyne

44.39

1.60

0.97

-6.32

-4.20

-1.01

-3.03

-3.03

15

C3H5 Allyl, cation

226.00

2.53

4.17

-3.60

6.66

0.18

-4.65

-4.65

17

C3H5 Cyclopropyl, cation

235.00

18.34

15.51

18.45

26.78

25.57

23.86

23.86

17

C3H5 Propenyl, cation

237.00

-8.30

-9.39

-9.04

1.20

-3.36

3.07

3.07

17

C3H5 Allyl

40.00

-8.64

-8.74

-9.69

-8.84

-9.83

-14.66

-14.66

16

C3H6 Cyclopropane

12.73

-0.71

-1.48

4.52

3.50

5.01

-1.55

-1.55

15

C3H6 Propene

4.88

-0.69

0.74

1.16

1.49

1.66

0.07

0.07

15

C3H7 i-Propyl radical

16.80

-11.01

-11.02

-10.54

-11.49

-10.17

-15.46

-15.46

20

C3H8 Propane

-24.83

1.74

3.86

2.22

1.17

0.53

-0.15

-0.15

15

LiC3H7 Isopropyl lithium

24.40

-11.15

-11.56

-

-5.26

-7.01

-34.86

-6.03

6

BC3H9 Trimethylborane

-29.30

5.41

5.08

-

0.77

-

-10.81

-10.81

8

C4 Carbon, tetramer

232.00

16.19

15.62

24.67

29.27

34.08

39.30

39.30

5

C4H2 Diacetylene

113.00

-0.29

-2.15

-17.00

-10.58

-6.96

-9.84

-9.84

22

C4H4 Vinylacetylene

72.80

-3.09

-3.68

-10.69

-6.47

-4.91

-7.26

-7.26

22

C4H6 1,2-Butadiene

38.80

-9.82

-8.66

-2.54

-0.85

-1.73

-5.30

-5.30

15

C4H6 1,3-Butadiene

26.01

1.16

2.45

3.28

4.98

3.86

2.90

2.90

15

C4H6 1-Butyne

39.50

2.17

1.66

-6.08

-3.86

-2.05

-3.40

-3.40

15

C4H6 2-Butyne

34.70

0.62

0.44

-4.89

-4.97

-2.77

-9.85

-9.85

15

C4H6 Bicyclobutane

51.90

13.64

7.61

19.08

17.29

26.15

12.11

12.11

15

C4H6 Cyclobutene

37.45

-0.26

-3.69

-1.62

0.17

8.26

-6.48

-6.48

23

C4H6 Methyl cyclopropene

58.20

-5.05

-8.05

2.16

-0.63

6.56

-4.48

-4.48

15

C4H6 Methylenecyclopropane

47.92

-9.82

-12.09

-2.73

-3.45

-0.31

-10.07

-10.07

15

C4H7 2-Butenyl, cation

200.00

4.92

4.79

2.71

12.52

6.23

6.91

6.91

17

C4H7 Cyclobutyl, cation

213.00

6.62

2.30

1.45

12.55

13.12

8.35

8.35

17

C4H8 1-Butene

-0.20

-0.10

1.43

1.70

1.93

0.56

0.53

0.53

15

C4H8 cis-2-Butene

-1.86

-2.25

-0.64

-0.29

-0.65

-0.30

-2.52

-2.52

15

C4H8 Cyclobutane

6.78

-9.05

-10.29

-11.36

-10.62

-7.82

-18.72

-18.72

15

C4H8 Isobutene

-4.30

-1.35

-0.75

0.63

0.93

3.10

2.25

2.25

15

C4H8 trans-2-Butene

-3.00

-2.08

-0.46

0.46

-0.82

-0.40

-2.13

-2.13

15

C4H9 Isobutyl, cation

176.00

-12.39

-16.13

-7.96

2.70

-1.26

11.92

11.92

17

C4H9 Isobutyl

4.50

-9.02

-9.52

-8.63

-10.45

-7.21

-11.38

-11.38

20

C4H10 Isobutane

-32.41

3.46

4.90

3.00

2.83

2.99

5.58

5.58

15

C4H10 n-Butane, trans

-30.36

2.15

4.32

2.72

1.25

-0.82

0.61

0.61

15

LiC4H9 n-Butyl lithium

9.50

-3.80

-5.08

-

2.18

-4.07

-23.64

0.75

9

LiC4H9 t-Butyl lithium

21.20

-21.10

-20.49

-

-9.52

-9.00

-35.67

-7.06

6

B2C4H6 C4B2H6

70.80

10.58

-0.81

-

36.41

-

-3.20

-3.20

9

C5H5 Cyclopentadienyl, anion

21.30

-9.07

-3.75

2.39

-5.45

3.81

-2.43

-2.43

24

C5H6 Cyclopentadiene

32.10

0.20

-0.02

-0.89

-0.40

4.90

-0.08

-0.08

23

C5H8 1,2-Dimethyl cyclopropene

46.40

-2.95

-6.14

5.04

0.65

8.36

-7.15

-7.15

25

C5H8 1,4-Pentadiene

25.30

-2.91

-1.88

-0.03

1.25

-0.58

-0.69

-0.69

15

C5H8 1,cis-3-Pentadiene

19.10

-0.68

0.40

2.54

1.91

1.79

0.90

0.90

15

C5H8 1,trans-3-Pentadiene

18.10

-0.27

1.05

2.60

3.29

2.46

0.98

0.98

15

C5H8 Bicyclo(2.1.0)-pentane

37.30

-0.40

-5.83

-0.77

0.44

8.69

-7.17

-7.17

25

C5H8 Cyclopentene

8.30

-2.92

-3.22

-4.80

-5.34

-5.39

-8.69

-8.69

23

C5H8 Isoprene

18.00

0.51

1.34

2.48

4.10

5.18

5.34

5.34

26

C5H8 Methylene cyclobutane

29.10

-10.67

-13.98

-11.51

-9.45

-4.03

-18.26

-18.26

27

C5H8 Spiropentane

44.30

-5.82

-11.09

1.31

-1.25

6.09

-10.68

-10.68

15

C5H9 Cyclopentyl, cation

188.00

-0.54

-2.29

-3.03

5.43

-2.14

6.14

6.14

28

C5H10 2-Methyl-2-butene

-9.92

-3.55

-2.19

-1.25

-2.14

-0.03

-0.29

-0.29

7

C5H10 cis-2-Pentene

-6.14

-2.75

-1.04

-0.34

-1.64

-2.87

-2.71

-2.71

29

C5H10 cis-Dimethylcyclopropane

1.30

-1.46

-3.52

1.66

0.47

3.41

-3.46

-3.46

25

C5H10 Cyclopentane

-18.30

-1.65

-1.83

-4.20

-5.65

-10.56

-12.23

-12.23

23

C5H10 trans-2-Pentene

-7.90

-1.86

-0.04

0.65

-0.87

-1.88

-2.35

-2.35

15

C5H11 Neopentyl, anion

3.20

3.88

11.39

-1.86

-7.04

-6.13

-18.42

-18.42

7

C5H12 Isopentane

-36.80

3.34

5.12

3.34

2.49

1.35

6.72

6.72

7

C5H12 n-Pentane

-35.10

1.81

4.08

2.47

0.56

-2.94

0.61

0.61

15

C5H12 Neopentane

-40.30

4.77

5.28

2.28

4.40

7.47

15.63

15.63

15

C6H6 Benzene

19.81

3.15

4.38

3.21

3.58

2.15

1.44

1.44

15

C6H6 Fulvene

47.50

7.56

6.20

5.81

8.65

15.09

6.12

6.12

15

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

40.10

-0.09

1.07

3.44

4.90

2.74

2.39

2.39

7

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

41.10

0.05

1.00

3.63

4.46

2.88

2.69

2.69

7

C6H8 1,3-Cyclohexadiene

25.40

-5.19

-6.07

-6.33

-5.11

-7.98

-10.98

-10.98

15

C6H8 1,4-Cyclohexadiene

25.00

-5.02

-6.27

-6.01

-5.64

-8.07

-10.71

-10.71

26

C6H10 1,2-Dimethylcyclobutene

19.80

-3.34

-7.75

-3.61

-3.71

7.07

-13.46

-13.46

25

C6H10 1,5-Hexadiene

20.10

-2.92

-1.71

0.11

0.90

-2.37

-0.54

-0.54

15

C6H10 1-Methyl cyclopentene

-1.05

-3.72

-4.48

-5.28

-6.06

-4.60

-9.25

-9.25

7

C6H10 3-Methyl cyclopentene

2.31

-2.84

-3.48

-5.21

-5.01

-4.38

-6.04

-6.04

7

C6H10 4-Methyl cyclopentene

3.50

-4.28

-5.04

-6.49

-6.58

-5.87

-6.64

-6.64

7

C6H10 Bicyclopropyl

30.90

-1.42

-5.93

6.52

5.10

8.58

-2.32

-2.32

15

C6H10 Cyclohexene

-1.08

-2.27

-2.93

-4.31

-3.87

-9.04

-8.91

-8.91

15

C6H11 Cyclohexyl, cation

177.00

1.12

-1.12

-0.39

9.00

-2.85

9.81

9.81

28

C6H12 1-Hexene

-10.06

-0.38

1.26

1.54

0.92

-3.31

0.92

0.92

7

C6H12 2,3-Dimethyl-1-butene

-15.74

0.96

2.09

1.79

3.32

5.16

8.46

8.46

7

C6H12 2,3-Dimethyl-2-butene

-16.80

-3.66

-2.93

-2.26

-5.15

2.51

6.41

6.41

7

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

-14.79

-2.22

-0.49

-0.33

-0.79

-0.43

2.34

2.34

7

C6H12 4-Methyl-1-pentene

-11.82

0.52

1.88

1.55

2.49

0.71

6.09

6.09

7

C6H12 Cyclohexane

-29.49

2.06

1.98

-1.35

-1.61

-9.13

-5.35

-5.35

23

C6H14 2,2-Dimethyl butane

-44.35

5.26

6.34

3.32

4.95

6.64

18.23

18.23

7

C6H14 2,3-Dimethyl butane

-42.49

4.41

6.10

3.72

3.18

3.58

14.69

14.69

7

C6H14 2-Methyl pentane

-41.66

3.01

4.94

3.30

1.93

-0.62

7.02

7.02

7

C6H14 3-Methyl pentane

-41.10

3.28

5.43

3.72

2.21

-0.24

8.07

8.07

26

C6H14 n-Hexane

-39.92

1.57

3.89

2.29

-0.06

-4.98

0.71

0.71

15

LiC6H5 Phenyl lithium

54.70

-9.71

-7.05

-

1.22

1.77

-28.88

-0.26

21

BC6H15 Triethylborane

-37.70

-3.95

-2.88

-

-1.40

-

-11.46

-11.46

8

C7H7 Benzyl, cation

212.00

13.60

12.48

4.74

15.34

10.04

5.96

5.96

30

C7H7 Tropylium, cation

209.00

9.41

6.52

6.11

11.92

1.37

-1.41

-1.41

31

C7H8 Cycloheptatriene

43.20

-4.65

-5.82

-4.12

-0.77

-4.98

-9.47

-9.47

23

C7H8 Norbornadiene

59.70

-0.56

-2.67

-9.49

-1.01

7.91

3.10

3.10

25

C7H8 Toluene

11.99

1.21

2.21

1.68

2.04

2.35

1.49

1.49

15

C7H12 1,2-Dimethyl cyclopentene

-9.89

-4.25

-4.91

-5.44

-7.08

-3.79

-8.25

-8.25

7

C7H12 1-Ethyl cyclopentene

-5.98

-2.99

-3.27

-4.90

-5.42

-5.49

-7.99

-7.99

7

C7H12 1-Methyl cyclohexene

-19.42

6.20

5.41

4.51

4.91

1.51

2.30

2.30

7

C7H12 Norbornane

-12.40

3.12

1.81

-5.74

-1.39

-2.13

1.87

1.87

32

C7H14 1,1-Dimethyl cyclopentane

-33.05

0.29

-0.84

-4.37

-2.91

-3.98

2.97

2.97

7

C7H14 1,2-cis-Dimethyl cyclopentane

-30.96

0.13

-0.40

-3.57

-3.02

-6.43

-1.44

-1.44

7

C7H14 1,2-trans-Dimethyl cyclopentane

-32.67

-0.02

-0.63

-2.99

-3.32

-6.60

-1.93

-1.93

7

C7H14 1,3-cis-Dimethyl cyclopentane

-31.93

-0.70

-1.57

-3.88

-4.08

-7.49

-3.40

-3.40

7

C7H14 1-Heptene

-14.89

-0.66

1.09

1.38

0.32

-5.34

1.02

1.02

7

C7H14 Ethyl cyclopentane

-30.37

-0.84

-0.94

-3.55

-4.60

-10.04

-6.31

-6.31

7

C7H14 Methyl-cyclohexane

-36.99

3.10

2.84

-0.53

0.03

-6.79

0.70

0.70

7

C7H16 2,2,3-Trimethyl butane

-48.69

5.59

6.76

3.59

4.91

8.54

26.53

26.53

7

C7H16 2,2-Dimethyl pentane

-49.29

4.89

6.17

3.47

3.86

4.81

18.86

18.86

7

C7H16 2,3-Dimethyl pentane

-47.62

5.21

7.26

5.18

4.21

2.89

15.59

15.59

7

C7H16 2,4-Dimethyl pentane

-48.30

5.36

6.29

5.48

3.20

3.13

15.10

15.10

7

C7H16 2-Methyl hexane

-46.60

2.85

4.87

3.25

1.43

-2.54

7.26

7.26

7

C7H16 3,3-Dimethyl pentane

-48.17

5.80

7.40

4.70

4.43

5.91

21.19

21.19

7

C7H16 3-Ethyl pentane

-45.34

3.53

6.22

5.10

2.64

-1.20

10.07

10.07

7

C7H16 3-Methyl hexane

-45.96

2.95

5.21

3.73

1.24

-2.20

8.41

8.41

7

C7H16 n-Heptane

-44.85

1.39

3.81

2.23

-0.56

-6.91

0.92

0.92

15

C8H8 Cubane

148.70

-23.06

-42.16

-48.64

-35.04

2.41

-49.75

-49.75

15

C8H8 Cyclooctatetraene

70.70

-11.07

-12.29

-8.74

-4.13

-7.30

-14.62

-14.62

26

C8H8 Styrene

35.30

1.81

2.92

2.57

3.81

3.33

3.62

3.62

15

C8H10 Ethylbenzene

7.15

1.33

3.01

2.03

2.22

1.42

1.50

1.50

15

C8H10 m-Xylene

4.14

-0.77

-0.16

0.17

0.57

2.62

1.67

1.67

15

C8H10 o-Xylene

4.56

-0.23

1.16

0.10

0.88

2.78

3.67

3.67

15

C8H10 p-Xylene

4.31

-0.61

0.36

0.04

0.38

2.40

1.32

1.32

15

C8H12 1,5-Cyclooctadiene

13.70

0.00

-0.89

3.57

3.08

-3.31

-2.43

-2.43

7

C8H12 4-Vinyl cyclohexene

16.62

-3.59

-4.44

-4.50

-1.86

-6.94

-3.57

-3.57

7

C8H14 1-Octyne

19.29

1.94

1.64

-6.00

-5.39

-9.29

-2.24

-2.24

7

C8H14 2,5-Dimethyl 2,4-hexadiene

-4.59

-5.01

-4.57

-0.71

-3.86

1.49

4.62

4.62

7

C8H14 2-Octyne

15.24

0.37

0.30

-5.20

-6.34

-9.79

-9.96

-9.96

7

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

-0.54

-5.29

-3.23

-1.12

-0.94

0.69

7.26

7.26

7

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

0.74

-9.47

-7.41

-4.94

-6.16

-0.60

-2.64

-2.64

7

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

-0.92

-8.59

-6.05

-3.93

-3.88

0.47

-0.77

-0.77

7

C8H14 3-Octyne

14.94

1.24

1.26

-4.56

-5.14

-8.54

-10.20

-10.20

7

C8H14 4-Octyne

14.36

1.66

1.45

-4.16

-4.60

-8.02

-9.73

-9.73

7

C8H14 Bicyclo(2.2.2)-octane

-24.10

0.85

-1.38

-8.24

-3.79

-12.05

-2.36

-2.36

32

C8H14 Bicyclo-2,2,2-octane

-23.70

0.45

-1.78

-8.64

-4.19

-12.45

-2.75

-2.75

7

C8H16 1-Octene

-19.82

-0.83

1.02

1.32

-0.18

-7.27

1.23

1.23

7

C8H16 Ethylcyclohexane

-41.05

2.58

2.76

-0.44

-0.64

-8.76

1.54

1.54

7

C8H18 2,2,3,3-Tetramethyl butane

-53.99

6.62

7.39

3.49

6.61

14.02

41.30

41.30

7

C8H18 2,2,3,3-Tetramethylbutane

-53.83

6.46

7.23

3.33

6.47

13.86

41.14

41.14

15

C8H18 2,2,3-Trimethyl pentane

-52.60

4.90

6.43

3.21

3.64

6.47

28.07

28.07

7

C8H18 2,2,4-Trimethyl pentane

-53.57

4.40

5.41

3.19

3.68

5.78

24.34

24.34

7

C8H18 2,2-Dimethyl hexane

-53.71

4.16

5.59

2.92

2.84

2.38

18.60

18.60

7

C8H18 2,3,3-Trimethyl pentane

-51.73

5.43

7.01

3.27

3.88

6.90

29.44

29.44

7

C8H18 2,3,4-Trimethyl pentane

-51.97

6.31

7.49

5.79

4.42

5.29

23.15

23.15

7

C8H18 2,3-Dimethyl hexane

-51.13

3.50

5.69

3.85

2.30

-0.44

14.58

14.58

7

C8H18 2,4-Dimethyl hexane

-52.44

3.85

5.87

4.43

1.97

0.13

14.95

14.95

7

C8H18 2,5-Dimethyl hexane

-53.21

4.02

5.79

4.21

2.45

-0.15

13.84

13.84

7

C8H18 2-Methyl heptane

-51.50

2.64

4.77

3.16

0.90

-4.50

7.43

7.43

7

C8H18 3,3-Dimethyl hexane

-52.61

4.96

6.70

4.34

3.58

3.62

21.39

21.39

7

C8H18 3,4-Dimethyl hexane

-50.91

4.45

6.48

4.55

1.88

1.39

19.31

19.31

7

C8H18 3-Ethyl hexane

-50.40

3.29

6.14

5.28

0.57

-2.96

10.61

10.61

7

C8H18 3-Ethyl-2-methyl pentane

-50.48

4.13

6.63

5.24

3.00

1.13

18.97

18.97

7

C8H18 3-Ethyl-3-methyl pentane

-51.38

6.94

8.62

6.50

4.42

5.55

25.67

25.67

7

C8H18 3-Methyl heptane

-50.82

2.67

5.07

3.60

0.66

-4.20

8.57

8.57

7

C8H18 4-Methyl heptane

-50.69

2.47

4.86

3.58

0.45

-4.29

8.61

8.61

7

C8H18 n-Octane

-49.86

1.30

3.82

2.25

-0.99

-8.76

1.20

1.20

15

Li4C8H20 Li(I)4(Et)4 (ETHYLI)

-32.20

22.73

6.37

-

-29.94

20.74

-2273.35

20.80

9

C9H10 alpha-Methyl styrene

28.27

-1.31

-0.05

-0.11

2.76

4.16

2.18

2.18

7

C9H10 Cyclopropyl benzene

36.02

1.49

-0.12

5.22

6.24

8.15

1.52

1.52

7

C9H18 1,3,5-Trimethyl cyclohexane

-51.48

4.77

4.28

0.67

2.87

-2.59

12.53

12.53

7

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

-49.37

3.95

3.37

0.26

1.92

-3.23

11.62

11.62

7

C9H20 3,3-Diethylpentane

-55.41

5.17

8.18

6.26

3.75

3.81

27.49

27.49

15

C9H20 n-Nonane

-54.66

1.00

3.62

2.05

-1.62

-10.82

1.28

1.28

15

BC9H21 Tri-isopropylborane

-60.10

-1.33

-0.08

-

9.68

-

10.49

10.49

15

BC9H21 Tripropylborane

-56.60

-0.03

1.77

-

2.03

-

-6.59

-6.59

33

C10H8 Azulene

73.50

5.63

2.70

6.41

7.73

10.79

-1.50

-1.50

15

C10H8 Naphthalene

36.05

3.67

4.03

1.84

4.51

4.42

2.15

2.15

15

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

134.30

5.21

-2.78

0.90

3.98

6.92

-16.61

-16.61

7

C10H10 1-Butynl benzene

59.42

3.97

3.32

-2.56

-0.01

-0.53

-7.45

-7.45

7

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

53.10

-0.87

-5.89

-9.97

-4.67

3.01

-5.53

-5.53

7

C10H10 Bulvalene

79.85

-9.71

-17.78

-9.96

-3.12

-4.56

-16.46

-16.46

7

C10H10 Diisopropenyldiacetylene

118.10

-0.41

-3.00

-10.11

-3.36

-0.78

-15.14

-15.14

7

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

74.00

-2.52

-11.83

-6.58

-2.58

14.91

-19.92

-19.92

7

C10H12 1,2,6,7-Cyclodecatetraene

85.11

-23.31

-23.81

-8.48

-5.44

-13.65

-17.34

-17.34

7

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

72.30

-8.22

-16.10

-5.59

-1.15

5.10

-7.21

-7.21

7

C10H12 Tetralin

6.22

-1.49

-1.98

-4.30

-2.28

-6.13

-4.97

-4.97

7

C10H14 (1-Methylpropyl) benzene

-4.17

2.69

4.76

3.17

4.04

2.75

8.86

8.86

7

C10H14 (2-Methylpropyl) benzene

-5.15

2.42

4.00

2.87

3.86

2.61

8.80

8.80

7

C10H14 1,2,3,4-Tetramethyl benzene

-8.61

-1.94

-1.26

-2.07

-2.57

6.45

12.34

12.34

7

C10H14 1,2,3,4-Tetramethylfulvene

19.90

-3.76

-5.11

-4.10

-2.57

10.33

0.12

0.12

7

C10H14 1,2,3,5-Tetramethyl benzene

-10.33

-3.22

-1.98

-2.18

-1.10

3.87

7.25

7.25

7

C10H14 1,2,4,5-Tetramethyl benzene

-11.30

-1.62

-0.58

-1.23

-1.21

5.89

8.13

8.13

7

C10H14 tert-Butyl benzene

-5.42

4.19

5.51

2.75

5.63

9.40

21.04

21.04

7

C10H14 Tetrahydrotriquinacene

3.00

-3.58

-8.51

-13.04

-10.53

-11.65

-13.78

-13.78

7

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

-5.90

-5.62

-6.00

-6.30

-6.13

6.16

-0.57

-0.57

7

C10H16 Adamantane

-31.90

3.26

-1.27

-12.22

-2.87

-11.44

5.38

5.38

34

C10H16 Camphene

-6.80

5.10

3.11

-3.77

5.01

12.17

21.39

21.39

7

C10H16 Perhydrotriquinacene

-24.46

-2.00

-6.80

-11.93

-10.69

-16.03

-14.39

-14.39

7

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

-26.48

0.55

-0.54

-0.67

-1.15

-2.18

8.14

8.14

7

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

-26.58

-2.62

-2.96

-5.06

-2.71

-5.82

2.83

2.83

7

C10H18 cis-Decalin

-40.45

6.55

4.31

0.26

3.19

-10.04

3.21

3.21

7

C10H18 Spiro(4-5)decane

-34.68

-2.44

-4.64

-9.38

-7.79

-15.13

-2.60

-2.60

7

C10H18 trans-Decalin

-43.54

3.12

1.27

-3.61

-1.08

-12.84

1.62

1.62

7

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

-39.90

3.21

4.10

0.74

5.76

10.74

29.51

29.51

7

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

-30.30

0.85

0.12

1.10

0.99

9.35

29.97

29.97

7

C10H20 1-Decene

-29.78

-1.08

0.98

1.29

-1.09

-11.03

1.74

1.74

7

C10H20 Butyl cyclohexane

-50.95

2.25

2.63

-0.36

-1.87

-12.50

2.26

2.26

7

C10H20 Pentyl cyclopentane

-45.15

-1.48

-1.24

-3.72

-6.15

-15.85

-5.58

-5.58

7

C10H22 2,2,5,5-Tetramethylhexane

-68.00

7.04

7.89

4.22

6.27

10.32

37.34

37.34

7

C10H22 3,3,4,4-Tetramethylhexane

-63.46

9.92

11.36

6.80

7.58

13.81

51.66

51.66

7

C10H22 n-Decane

-59.67

0.91

3.62

2.07

-2.04

-12.67

1.57

1.57

7

C11H16 Pentamethylbenzene

-16.10

-2.90

-2.06

-3.27

-3.20

7.35

16.17

16.17

7

C11H22 1,1,4-Trimethylcycloheptane

-50.26

2.49

1.53

2.84

0.53

-4.40

23.81

23.81

7

C11H22 Hexyl cyclopentane

-50.07

-1.66

-1.32

-3.77

-6.66

-17.75

-5.35

-5.35

7

C11H22 Pentyl cyclohexane

-55.88

2.01

2.54

-0.44

-2.37

-14.41

2.43

2.43

7

C11H24 Undecane

-64.60

0.74

3.55

2.01

-2.55

-14.60

1.77

1.77

7

C12H8 Acenaphthylene

61.60

10.55

8.78

5.82

11.39

19.00

5.39

5.39

7

C12H8 Biphenylene

100.48

5.79

-2.14

4.06

9.21

19.74

-5.87

-5.87

7

C12H10 Acenaphthene

37.40

1.11

-0.45

-2.86

1.30

5.05

-4.41

-4.41

7

C12H10 Biphenyl

43.53

2.07

3.49

1.33

4.40

3.94

2.43

2.43

15

C12H18 Hexamethylbenzene

-18.50

-6.12

-5.36

-7.37

-7.22

6.79

18.56

18.56

7

C12H24 Hexylcyclohexane

-60.80

1.79

2.43

-0.49

-2.92

-16.41

2.60

2.60

7

C12H26 n-Duodecane

-69.24

0.28

3.19

1.65

-3.34

-16.82

1.69

1.69

15

BC12H27 Tri-isobutylborane

-67.00

-1.86

-5.65

-

13.20

-

69.69

69.69

15

BC12H27 Tri-s-butylborane

-58.00

-17.86

-15.40

-

-7.68

-

-0.74

-0.74

15

BC12H27 Tributylborane

-68.60

-4.59

-2.58

-

-3.31

-

-7.91

-7.91

15

C13H10 Fluorene

41.83

7.19

5.93

3.65

7.04

12.38

2.98

2.98

7

C13H28 Tri-t-butylmethane

-56.20

6.74

4.00

7.95

6.10

22.75

88.57

88.57

7

C13H28 Tridecane

-74.45

0.38

3.39

1.87

-3.57

-18.47

2.17

2.17

7

C14H10 Anthracene

55.20

5.18

4.29

1.25

6.30

7.56

3.48

3.48

15

C14H10 Diphenylethyne

92.00

8.61

7.66

1.25

6.10

5.66

-2.58

-2.58

7

C14H10 Phenanthrene

49.50

5.08

4.78

1.32

5.37

7.78

6.00

6.00

15

C14H12 9,10-Dihydro-phenanthrene

37.07

0.04

-0.34

-3.28

0.92

1.36

1.07

1.07

7

C14H12 9-Methyl-9H-fluorene

35.38

7.95

7.29

4.15

8.72

14.98

6.82

6.82

7

C14H12 Octalene

131.80

-26.44

-28.46

-21.48

-11.17

-14.00

-25.69

-25.69

7

C14H12 Stilbene

53.36

6.35

7.33

7.41

7.62

7.35

9.93

9.93

7

C14H14 1,2,3,4-Tetrahydrophenanthrene

22.07

0.68

-0.51

-3.87

0.08

-2.14

-0.29

-0.29

7

C14H14 4,4'-Dimethylbiphenyl

26.60

-0.51

0.63

-0.50

2.56

5.51

3.70

3.70

7

C14H14 Bibenzyl

32.41

2.01

3.65

3.32

4.44

2.15

5.14

5.14

7

C14H16 1,4,5,8-Tetramethynaphthalene

19.50

-3.95

-4.22

-2.97

-2.54

6.60

11.77

11.77

7

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

-8.90

-4.05

-6.45

-10.17

-6.49

-12.79

-9.75

-9.75

7

C14H20 Diadamantane

-34.87

2.80

-5.08

-22.35

-3.81

-14.07

11.26

11.26

7

C14H24 1,3,5,7-Tetramethyladamantane

-68.00

8.83

2.79

-10.02

7.92

10.04

45.15

45.15

7

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

-40.22

-7.03

-6.18

-5.12

-6.96

8.65

59.39

59.39

7

C14H28 Cyclotetradecane

-57.18

-7.88

-7.34

-1.43

-14.12

-29.32

3.98

3.98

7

C14H28 n-Nonylcyclopentane

-64.85

-2.19

-1.55

-3.97

-8.18

-23.56

-4.73

-4.73

7

C14H28 Octylcyclohexane

-70.65

1.43

2.27

-0.64

-3.94

-20.28

3.00

3.00

7

C14H30 3,3,4,4-Tetraethylhexane

-63.46

5.98

7.11

9.03

0.01

10.10

69.64

69.64

7

C14H30 Octamethylhexane

-59.35

5.08

4.59

0.87

4.85

25.91

106.03

106.03

7

C14H30 Tetradecane

-79.38

0.21

3.32

1.81

-4.07

-20.40

2.38

2.38

7

C15H12 4-Methylphenanthrene

46.80

3.37

3.12

0.87

5.46

9.39

10.00

10.00

7

C15H22 1-Methyldiadamantane

-39.85

1.85

-6.00

-23.29

-3.05

-10.15

21.76

21.76

7

C15H22 3-Methyladamantane

-37.60

0.26

-7.25

-24.12

-5.21

-14.61

14.86

14.86

7

C15H22 4-Methyldiadamantane

-43.53

3.94

-4.53

-22.21

-1.53

-9.12

20.49

20.49

7

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

-24.90

0.79

0.64

-4.95

3.01

10.89

25.39

25.39

7

C15H30 n-Nonylcyclohexane

-75.58

1.26

2.20

-0.72

-4.44

-22.22

3.21

3.21

7

C15H32 Pentadecane

-84.81

0.54

3.75

2.25

-4.08

-21.83

3.09

3.09

7

C16H10 Fluoranthene

69.78

9.20

6.94

3.20

10.05

17.96

2.80

2.80

7

C16H10 Pyrene

53.94

8.65

7.54

2.25

10.02

13.22

6.55

6.55

7

C16H14 2,7-Dimethylphenanthrene

34.20

0.79

0.03

-2.25

1.85

7.69

5.70

5.70

7

C16H14 4,5,9,10-Tetrahydropyrene

21.60

5.69

3.53

-0.46

6.91

7.20

3.79

3.79

7

C16H14 9,10-Dimethylphenanthrene

40.00

-0.07

-0.38

-3.54

0.63

7.92

13.82

13.82

7

C16H16 (2.2)Metaparacyclophane

52.18

-8.87

-5.69

-6.93

2.71

1.43

10.38

10.38

7

C16H16 [2.2]Metacyclophane

40.70

0.91

4.32

4.43

11.82

8.78

17.88

17.88

7

C16H16 [2.2]Paracyclophane

58.48

-10.85

-7.52

-9.03

1.95

1.36

8.06

8.06

7

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

9.73

-0.10

-3.99

-9.26

-0.27

-5.32

-0.52

-0.52

7

C16H28 Tricyclo[8.2.2.2]-hexadecane

-36.40

3.60

-2.43

6.72

-3.26

-15.72

20.56

20.56

7

C16H32 1-Hexadecene

-59.37

-2.10

0.55

0.92

-4.10

-22.60

2.99

2.99

7

C16H32 Decylcyclohexane

-80.51

1.08

2.12

-0.78

-4.94

-24.15

3.42

3.42

7

C16H32 n-Undecylcyclopentane

-74.70

-2.54

-1.71

-4.11

-9.20

-27.45

-4.36

-4.36

7

C17H34 n-Dodecylcyclopentane

-79.63

-2.72

-1.78

-4.18

-9.71

-29.39

-4.16

-4.16

7

C17H34 Undecylcyclohexane

-85.43

0.90

2.04

-0.86

-5.47

-26.09

3.60

3.60

7

C17H36 Heptadecane

-94.15

-0.33

3.08

1.60

-5.60

-26.21

2.98

2.98

7

C18H14 p-Terphenyl

66.60

1.40

3.29

0.08

5.85

6.33

3.98

3.98

7

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

68.00

-9.37

-3.75

-2.86

3.23

3.38

4.52

4.52

7

C18H18 3,4,5,6-Tetramethylphenanthrene

38.30

-9.96

-7.71

-11.70

-3.06

4.27

10.58

10.58

7

C18H20 [3.3]Paracyclophane

30.92

-12.16

-7.34

-6.14

-1.30

-4.45

5.97

5.97

7

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

13.70

4.62

9.08

4.67

13.98

21.41

56.47

56.47

7

C18H36 Dodecylcyclohexane

-90.36

0.73

1.97

-0.90

-5.95

-28.02

3.83

3.83

7

C18H36 n-Tridecylcyclopentane

-84.55

-2.91

-1.87

-4.23

-10.22

-31.31

-3.94

-3.94

7

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

-59.90

4.40

0.27

11.64

-1.41

32.30

130.20

130.20

7

C18H38 Octadecane

-99.08

-0.50

3.01

1.53

-6.11

-28.14

3.18

3.18

7

BC18H15 Triphenylborane

63.90

-6.66

0.48

-

11.68

-

-2.45

-2.45

9

BC18H33 Tricyclohexylborane

-60.30

-15.60

-18.44

-

-12.84

-

-11.17

-11.17

9

BC18H39 Tri-n-hexylborane

-94.40

-9.71

-6.81

-

-10.14

-

-10.45

-10.45

15

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

61.90

-3.61

-1.56

-0.59

5.26

2.99

5.96

5.96

7

C19H38 n-Tetradecylcyclopentane

-89.48

-3.07

-1.94

-4.31

-10.73

-33.26

-3.76

-3.76

7

C19H38 n-Tridecylcyclohexane

-95.28

0.55

1.89

-0.97

-6.48

-29.96

4.02

4.02

7

C19H40 Nonadecane

-104.00

-0.68

2.92

1.46

-6.62

-30.08

3.38

3.38

7

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

76.90

2.72

3.16

-5.92

7.94

14.74

10.16

10.16

7

C20H16 3,9-Dimethylbenz[a]anthracene

45.10

8.60

7.00

3.84

10.25

17.49

14.00

14.00

7

C20H16 5,6-Dimethyl chrysene

62.70

-2.36

-2.35

-6.91

0.02

8.45

13.54

13.54

7

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

66.30

-2.62

-2.60

-6.34

0.48

8.73

13.31

13.31

7

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

3.40

8.66

6.63

0.34

16.77

40.67

51.18

51.18

7

C20H30 Hexacyclopropylethane

111.50

3.38

-10.88

32.52

30.43

56.95

70.40

70.40

7

C20H36 Tetra-tert-butyltetrahedrane

6.20

19.05

9.96

30.67

34.12

73.16

74.67

74.67

7

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

-71.60

-9.91

-8.89

-7.44

-14.35

-23.49

35.58

35.58

7

C20H40 Tetradecylcyclohexane

-100.21

0.37

1.82

-1.03

-6.98

-31.89

4.23

4.23

7

C20H42 Eicosane

-108.93

-0.85

2.85

1.41

-7.13

-32.01

3.59

3.59

7

C21H26 1,8-Paracyclophane

6.90

-3.04

2.30

3.09

4.79

-2.42

16.08

16.08

7

C21H42 Hexadecylcyclopentane

-99.33

-2.23

-1.18

-2.69

-11.93

-35.35

-1.71

-1.71

7

C21H42 Pentadecylcyclohexane

-105.14

0.90

2.44

-0.15

-6.95

-32.79

5.33

5.33

7

BC21H45 Tri-n-heptylborane

-108.70

-10.74

-7.52

-

-12.14

-

-10.32

-10.32

15

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

26.60

-3.63

0.05

-4.76

1.89

4.37

38.17

38.17

7

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

-50.40

-3.97

-2.42

-2.98

2.31

6.46

68.17

68.17

7

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

-58.40

4.46

6.53

6.47

11.32

15.07

77.16

77.16

7

C22H44 n-Hexadecylcyclohexane

-110.06

0.01

1.66

-1.18

-7.99

-35.76

4.63

4.63

7

C24H18 p-Quaterphenyl

91.40

-1.05

1.35

-2.91

5.56

6.99

3.84

3.84

7

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

10.40

-2.30

2.88

-3.52

6.90

2.45

53.27

53.27

7

C24H32 6,6'-Paracyclophane

-18.50

2.89

8.06

11.12

7.79

-3.42

21.02

21.02

7

BC24H51 Tri-n-octylborane

-123.00

-11.76

-8.23

-

-14.15

-

-10.19

-10.19

15

C25H20 Tetraphenylmethane

93.90

2.91

11.11

3.78

20.75

23.50

41.17

41.17

7

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

95.40

5.98

7.79

3.74

14.50

27.05

13.55

13.55

35

C26H22 1,1,1,2-Tetraphenylethane

87.30

2.47

11.54

7.37

20.51

23.27

44.14

44.14

7

C26H22 1,1,2,2-Tetraphenylethane

85.40

0.52

8.99

7.07

15.13

16.11

27.95

27.95

7

C26H26 Pentacyclo hexacosa nonane

78.00

-14.09

-5.81

-5.95

11.62

12.23

28.21

28.21

7

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

-33.30

2.91

8.10

0.09

14.55

32.25

91.20

91.20

7

C26H54 11-n-butyl docosane

-141.80

2.57

6.92

7.16

-6.04

-34.99

17.45

17.45

7

C26H54 5-n-butyl docosane

-140.40

1.27

5.52

5.73

-7.44

-36.35

16.06

16.06

7

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

94.30

-0.44

2.90

-4.09

15.63

34.08

35.53

35.53

35

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

16.60

-6.01

-1.35

5.21

5.96

-1.64

73.04

73.04

7

C31H64 11-Decyl heneicosane

-167.30

1.24

6.83

6.63

-8.50

-44.61

18.55

18.55

7

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

-60.60

1.35

11.94

6.63

18.02

33.80

121.62

121.62

7

C32H66 Dotriacontane

-166.50

-4.51

0.38

-0.95

-14.76

-56.77

4.47

4.47

7

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

-50.80

-15.22

-1.88

-6.62

2.58

13.32

107.21

107.21

7

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

-58.60

-24.39

-10.56

-11.06

-9.61

1.82

103.58

103.58

7

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

-58.60

-21.23

-5.59

-5.27

-2.91

7.44

102.80

102.80

7

N Nitrogen, cation

448.30

-10.30

-4.76

-2.56

-29.01

-30.96

-30.85

-30.85

7

N Nitrogen, atom

113.00

0.00

0.00

0.00

0.00

0.00

0.00

0.00

1

NH2 Amidogen

45.50

-3.06

-1.08

-1.45

-10.09

-7.09

-8.49

-8.49

5

NH3 Ammonia

-11.00

6.74

7.86

3.90

7.93

3.71

4.62

4.62

5

NH4 Ammonium, cation

155.00

-0.19

-3.10

-15.64

-1.60

-4.43

9.63

9.63

36

LiNH2 LiNH2

8.40

9.62

1.89

-

11.21

-3.82

-3.39

-5.23

6

BNH6 BH3-NH3

-11.70

-12.84

-6.66

-

-19.53

-

-11.07

-11.07

9

CN Cyanide

104.00

-0.24

-1.86

4.94

24.00

10.37

25.27

25.27

5

CNH Hydrogen cyanide

32.30

-2.45

0.94

-1.76

0.64

-1.31

3.00

3.00

5

CNH Hydrogen isocyanide

46.40

-7.72

0.16

-3.95

10.19

2.42

21.47

21.47

37

CNH4 CH2-NH2, cation

178.00

3.13

4.95

-5.71

7.32

-1.76

8.76

8.76

20

CNH4 CH3-NH.

37.00

-1.83

0.50

2.43

-9.76

-2.90

-4.31

-4.31

20

CNH4 CH3NH, anion

30.50

0.83

7.38

9.75

-8.37

3.29

-6.40

-6.40

24

CNH5 Methylamine

-5.50

2.07

3.10

1.27

0.29

-1.91

-2.07

-2.07

15

LiCN Lithium isocyanide

32.60

-4.53

-1.55

-

11.91

3.93

4.96

6.13

21

C2NH3 Acetonitrile

17.70

0.51

2.81

4.06

5.56

1.55

1.50

1.50

7

C2NH3 Methyl isocyanide

39.08

-0.17

6.39

6.85

15.58

11.27

21.23

21.23

7

C2NH5 Ethyleneimine (Azirane)

30.20

2.09

-0.64

6.13

1.37

2.89

-5.15

-5.15

15

C2NH6 Dimethyl nitrogen, anion

24.70

-0.55

6.16

0.67

-16.89

-2.38

-16.20

-16.20

24

C2NH7 Dimethylamine

-4.43

0.19

1.35

0.60

-3.50

-1.23

-2.24

-2.24

15

C2NH7 Ethylamine

-11.40

0.06

0.23

-0.32

-1.16

-3.78

-1.88

-1.88

15

B2C2NH11 N,N-Dimethylamine diborane

-27.90

7.57

13.64

-

6.18

-

20.62

20.62

15

C3NH3 Acrylonitrile

44.10

-0.35

1.89

2.56

6.02

0.82

-0.30

-0.30

15

C3NH5 Ethyl cyanide

12.10

1.52

3.92

4.72

6.41

0.88

1.62

1.62

22

C3NH7 Cyclopropylamine

18.42

-0.34

-3.99

0.30

0.23

0.09

-3.07

-3.07

7

C3NH9 Isopropylamine

-20.00

2.41

1.69

0.71

1.22

0.71

3.61

3.61

15

C3NH9 n-Propylamine

-16.80

0.58

1.08

0.07

-1.12

-5.33

-1.47

-1.47

15

C3NH9 Trimethylamine

-5.67

-0.52

1.23

-0.03

-5.25

3.91

2.84

2.84

15

BC3NH12 Trimethyamine-Borane adduct

-20.30

-12.34

-5.94

-

-1.41

-

26.46

26.46

8

BC3NH12 Trimethylborane-Ammonia adduct

-54.10

0.91

3.13

-

-12.46

-

1.58

1.58

8

C4NH5 (E)-2-Butenenitrile

33.63

-0.54

1.52

4.04

6.54

1.45

0.18

0.18

7

C4NH5 (Z)-2-Butenenitrile

32.03

1.18

3.23

5.54

8.69

3.55

2.06

2.06

7

C4NH5 3-Butenenitrile

37.70

-0.03

1.66

3.75

6.60

0.55

1.50

1.50

7

C4NH5 Pyrrole

25.90

0.56

-0.15

-2.92

1.15

13.92

6.48

6.48

15

C4NH7 Butanenitrile

7.45

0.99

3.31

4.22

5.62

-1.37

1.42

1.42

7

C4NH7 Isobutane nitrile

5.60

2.37

4.40

4.59

7.74

2.81

5.65

5.65

26

C4NH9 Pyrrolidine

-0.80

-4.76

-7.13

-7.22

-11.26

-9.69

-15.09

-15.09

15

C4NH11 2-Butylamine

-25.40

3.57

3.16

1.54

2.13

-0.22

4.99

4.99

7

C4NH11 2-Methyl-1-propylamine

-23.57

4.32

4.58

2.02

2.05

-1.40

4.30

4.30

7

C4NH11 N-Butylamine

-22.70

3.56

4.34

2.46

0.74

-4.51

-0.39

-0.39

7

C4NH11 t-Butylamine

-28.90

4.70

2.80

0.46

3.64

7.51

13.38

13.38

15

C5NH5 Pyridine

34.60

-2.86

-0.67

-4.17

-4.30

-2.63

-5.86

-5.86

15

C5NH7 N-Methyl pyrrole

24.60

1.14

0.37

0.85

1.21

19.71

7.61

7.61

26

C5NH9 1,2,3,6-Tetrahydropyridine

7.10

3.68

0.75

1.74

-0.14

-0.27

-1.02

-1.02

7

C5NH9 2-Cyanobutane

0.58

2.80

5.08

5.33

7.98

1.76

7.23

7.23

7

C5NH9 Butyl cyanide

2.65

0.86

3.18

4.04

5.02

-3.41

1.47

1.47

7

C5NH9 t-Butylnitrile

-0.79

2.26

3.59

2.55

8.52

6.30

13.26

13.26

7

C5NH11 Cyclopentylamine

-13.11

0.30

-1.76

-4.81

-4.75

-9.64

-9.44

-9.44

7

C5NH11 Piperidine

-11.30

-2.54

-4.84

-5.26

-7.54

-10.55

-7.31

-7.31

26

C5NH13 N-Methyl-n-butylamine

-25.90

5.79

6.92

6.25

1.34

0.39

4.17

4.17

7

C6NH7 1-Cyclopentenecarbonitrile

37.38

-3.02

-2.78

-3.03

-0.20

-4.63

-8.84

-8.84

7

C6NH7 2-Cyclopentenecarbonitrile

33.90

3.44

3.28

3.11

6.38

1.98

0.98

0.98

7

C6NH7 2-Methyl pyridine

23.65

-1.93

-0.48

-2.74

-2.57

1.96

-3.99

-3.99

7

C6NH7 3-Methyl pyridine

24.76

-2.69

-0.37

-3.82

-3.98

-0.76

-4.37

-4.37

7

C6NH7 4-Methyl pyridine

24.80

-3.51

-1.78

-4.06

-4.10

-0.72

-4.03

-4.03

7

C6NH7 Aniline

20.80

0.60

1.34

-4.46

4.88

0.61

5.05

5.05

15

C6NH9 2,5-Dimethyl-1H-pyrrole

9.50

-1.96

-4.02

-5.92

-2.71

13.77

0.61

0.61

7

C6NH9 Cyclopentanecarbonitrile

11.70

-1.01

-1.06

-1.35

1.29

-8.15

-6.26

-6.26

7

C6NH13 2-Methylpiperidine

-20.19

4.13

1.77

-1.29

-2.53

-3.05

-1.39

-1.39

7

C6NH13 Cyclohexamethylenimine

-10.80

-4.51

-7.29

-5.28

-8.90

-15.10

-6.93

-6.93

7

C6NH13 Cyclohexanamine

-25.07

4.63

2.74

-0.84

0.37

-6.88

-0.75

-0.75

7

C6NH15 Di-n-propylamine

-27.84

1.72

2.80

2.31

-2.47

-3.78

0.60

0.60

7

C6NH15 Diiospropylamine

-32.58

1.97

0.21

1.98

-0.61

6.80

12.27

12.27

7

C6NH15 Triethylamine

-22.06

1.00

-0.95

3.30

-6.66

3.71

7.26

7.26

15

BC6NH18 Trimethylborane-Trimethylamine

-52.60

-3.55

2.32

-

-3.81

-

43.88

43.88

8

C7NH5 Phenyl cyanide

51.50

2.03

3.77

2.97

6.89

1.79

0.38

0.38

15

C7NH9 1-Cyclohexenecarbonitrile

24.27

0.84

0.85

0.83

5.05

-3.94

-3.27

-3.27

7

C7NH9 2,6-Dimethylpyridine

13.42

-1.76

-1.14

-1.95

-1.48

6.03

-2.78

-2.78

7

C7NH9 2-Cyclohexenecarbonitrile

26.22

2.27

1.99

1.94

6.83

-2.32

0.33

0.33

7

C7NH9 Benzylamine

20.98

0.12

-0.12

-1.15

-1.12

-3.86

-1.54

-1.54

7

C7NH9 m-Toluidine

14.60

-3.29

-3.92

-7.69

-2.69

-1.68

-0.51

-0.51

7

C7NH9 N-Methylaniline

20.10

1.93

2.33

0.50

0.98

4.03

4.43

4.43

7

C7NH9 o-Toluidine

12.70

0.46

0.85

-4.68

0.39

0.42

3.37

3.37

7

C7NH9 p-Toluidine

9.99

2.33

2.48

-2.68

1.96

2.87

3.74

3.74

7

C7NH11 Cyanocyclohexane

-0.90

3.89

3.95

2.76

6.83

-5.13

2.63

2.63

7

C7NH11 Cyclohexanecarbonitrile

-0.85

3.84

3.90

2.71

6.78

-5.18

2.58

2.58

7

C7NH13 Hexahydro-1H-pyrrolizine

-0.93

-7.78

-13.01

-13.98

-18.91

-9.69

-19.18

-19.18

7

C7NH13 n-Heptanenitrile

-7.40

0.71

3.26

4.11

4.22

-7.07

2.08

2.08

7

C7NH17 Isopropylbutylamine

-39.44

5.67

5.59

6.01

2.49

3.29

10.53

10.53

7

C8NH11 1-Norbornylcyanide

17.98

2.58

1.12

-5.05

4.69

0.51

6.27

6.27

7

C8NH11 1-Norbornylisocyanide

39.60

-3.35

-1.76

-6.65

11.10

8.71

23.46

23.46

7

C8NH11 5-Ethyl-2-methyl-pyridine

8.34

0.15

2.20

-0.65

-0.44

3.89

0.17

0.17

7

C8NH11 N,N-Dimethyl aniline

24.02

-0.81

0.03

-0.16

-4.09

6.99

9.39

9.39

7

C8NH11 N-Ethyl aniline

13.40

0.92

0.76

0.79

0.38

4.17

6.10

6.10

7

C8NH15 3-Azabicyclo[3.2.2]nonane

-10.44

-2.09

-7.38

-8.69

-7.85

-16.05

-3.44

-3.44

7

C8NH15 n-Heptyl cyanide

-12.10

0.29

2.96

3.81

3.49

-9.23

2.05

2.05

7

C8NH17 N-(2-Methylpropylidene)-butylamine

-21.80

0.73

4.72

4.18

-0.12

-0.64

6.57

6.57

7

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

-43.21

6.11

6.67

5.37

2.61

2.12

14.77

14.77

7

C8NH19 Di-sec-butylamine

-43.88

3.69

2.79

5.17

1.38

6.61

17.26

17.26

7

C8NH19 Dibutylamine

-40.89

4.83

6.00

5.45

-0.25

-4.36

4.26

4.26

7

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

-41.80

5.42

6.30

5.06

1.10

-1.27

8.94

8.94

7

C8NH19 n-Octylamine

-41.46

1.92

3.08

1.25

-2.23

-13.18

-0.52

-0.52

7

C9NH7 Isoquinoline

48.90

-0.31

1.16

-3.71

-1.83

1.15

-3.74

-3.74

7

C9NH7 Quinoline

47.92

1.77

2.78

-2.08

-0.49

4.16

-3.30

-3.30

7

C9NH9 2,6-Dimethylbenzonitrile

34.94

-1.63

-0.13

0.93

6.92

4.71

5.59

5.59

7

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

36.20

-1.90

-3.43

-8.50

3.05

-5.79

3.49

3.49

7

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

36.60

-2.49

-4.01

-8.78

2.86

-6.13

3.46

3.46

7

C9NH11 1,2,3,4-Tetrahydroquinoline

19.60

-2.80

-4.86

-8.67

-5.97

-4.40

-5.52

-5.52

7

C9NH11 5,6,7,8-Tetrahydroquinoline

16.96

-4.14

-3.89

-7.91

-6.31

-5.87

-10.02

-10.02

7

C9NH13 N,N-Dimethyl m-toluidine

17.40

-4.10

-3.83

-3.03

-6.74

6.15

8.75

8.75

7

C9NH13 N,N-Dimethyl p-toluidine

16.50

-2.16

-1.39

-1.92

-5.84

6.93

8.84

8.84

7

C9NH13 N-Ethyl m-toluidine

7.29

-2.99

-3.70

-2.48

-2.80

2.83

4.45

4.45

7

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

-15.90

-5.00

-10.94

-12.20

-15.87

-2.00

-10.01

-10.01

7

C9NH17 Decahydro trans-quinoline

-26.99

-0.37

-4.47

-6.71

-5.70

-12.06

0.11

0.11

7

C9NH19 2,2,6,6-Tetramethyl piperidine

-38.22

1.78

-3.87

-5.46

-2.30

8.62

24.23

24.23

7

C10NH9 2-Methyl-quinoline

38.03

1.64

1.79

-1.64

0.25

7.87

-2.36

-2.36

7

C10NH9 4-Methyl-quinoline

38.74

1.03

2.01

-1.88

0.17

6.34

0.18

0.18

7

C10NH9 6-Methyl-quinoline

38.48

1.48

2.13

-2.18

-0.55

5.83

-1.56

-1.56

7

C10NH9 8-Methyl-quinoline

40.08

0.40

1.53

-3.34

-0.75

4.88

-2.02

-2.02

7

C10NH11 2,4,6-Trimethyl-benzonitrile

25.43

-2.47

-1.70

0.81

6.95

6.46

7.56

7.56

7

C10NH11 2,4,6-Trimethylphenyl isocyanide

56.60

-15.26

-10.44

-9.95

4.15

5.95

15.00

15.00

7

C10NH15 N,N-Diethyl aniline

14.80

-5.47

-5.38

-2.46

-6.26

4.85

5.92

5.92

7

C10NH19 n-Nonyl cyanide

-21.90

-0.10

2.77

3.63

2.43

-13.15

2.41

2.41

7

C11NH11 2,6-Dimethyl quinoline

28.90

1.12

1.05

-2.02

-0.10

9.24

-0.93

-0.93

7

C11NH11 2,7-Dimethyl quinoline

29.11

0.68

0.35

-2.27

-0.33

9.12

-1.10

-1.10

7

C11NH15 1-Adamantyl cyanide

-1.80

2.60

-1.96

-11.32

4.17

-7.10

13.17

13.17

7

C11NH15 1-Adamantyl isocyanide

17.48

-0.82

-2.71

-9.47

13.53

6.71

32.52

32.52

7

C11NH17 2-Methyl-6-t-butylaniline

-10.70

4.32

4.19

-1.07

6.55

10.83

30.37

30.37

7

C11NH21 n-Undecanenitrile

-27.10

0.00

2.97

3.84

2.20

-14.80

2.88

2.88

7

C12NH9 Carbazole

50.10

5.97

3.23

-2.46

4.89

17.66

4.06

4.06

7

C12NH11 2-Biphenylamine

44.08

-0.43

0.54

-5.72

2.86

2.07

3.70

3.70

7

C12NH11 Biphenylamine

48.20

2.12

1.40

-2.07

3.02

8.20

7.83

7.83

7

C12NH23 2-n-Butyl-2-methylhexanenitrile

-31.84

0.34

3.61

4.29

5.59

-4.72

24.55

24.55

7

C13NH9 6,7-Benzoquinoline

58.20

5.96

6.61

0.12

2.76

9.67

2.29

2.29

7

C13NH9 a-Benzoquinoline

59.85

4.11

4.52

-1.99

2.55

8.27

-0.03

-0.03

7

C13NH9 Acridine

65.46

6.24

5.45

-0.01

3.77

11.55

-1.27

-1.27

7

C13NH9 Benzo[f]quinoline

55.90

8.66

8.80

2.80

6.03

13.11

5.49

5.49

7

C13NH9 Phenanthridine

57.48

6.68

7.33

0.84

3.48

10.39

3.01

3.01

7

C13NH11 N-Methylcarbazole

47.60

8.13

6.18

2.99

5.13

25.03

8.41

8.41

7

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

22.30

3.47

0.20

-3.12

-0.21

16.12

0.55

0.55

7

C14NH13 9-Ethyl-9H-carbazole

40.56

7.32

5.35

3.45

6.08

25.87

10.46

10.46

7

C14NH27 Tetradecanenitrile

-41.78

-0.63

2.64

3.54

0.58

-20.70

3.39

3.39

7

C16NH35 Dioctylamine

-76.53

-0.35

1.61

1.14

-8.09

-23.63

2.04

2.04

7

C18NH15 Triphenylamine

78.10

1.30

1.88

-2.30

6.17

20.08

15.65

15.65

7

C24NH51 Trioctylamine

-114.00

0.26

4.35

4.96

-10.73

-25.62

14.59

14.59

7

N2 Nitrogen

0.00

32.99

40.57

31.79

17.55

11.15

8.26

8.26

2

N2H2 Diazene

36.00

7.51

12.18

11.62

1.73

-4.47

-4.17

-4.17

38

N2H4 Hydrazine

22.80

-7.49

-7.57

-0.33

-2.16

-9.15

-8.65

-8.65

5

CN2H2 Diazomethane

71.00

-15.03

-12.98

-11.93

-10.00

-8.40

-3.77

-3.77

15

CN2H2 N=N-CH2-

79.00

14.87

17.14

22.22

12.65

7.80

-6.62

-6.62

39

CN2H6 Methylhydrazine

22.60

-8.16

-8.54

-1.35

-4.72

-5.29

-8.25

-8.25

15

C2N2 Cyanogen

73.80

-2.31

0.36

-0.57

3.64

-5.90

-7.25

-7.25

15

C2N2H8 1,1-Dimethylhydrazine

20.00

-7.18

-7.50

-1.80

-4.93

3.96

-1.91

-1.91

15

C2N2H8 1,2-Dimethylhydrazine

22.00

-8.47

-8.83

-1.43

-6.46

-0.51

-7.02

-7.02

15

C2N2H8 Ethylenediamine

-4.10

1.00

-0.49

-1.27

-2.15

-9.14

-1.78

-1.78

7

C3N2H4 1H-Pyrazole

42.90

1.89

-0.07

-0.05

5.87

22.59

2.42

2.42

7

C3N2H4 Imidazole

31.76

1.46

2.27

-3.81

-0.51

19.02

1.43

1.43

7

C3N2H10 1,2-Propanediamine

-12.81

1.50

-0.33

-1.79

-0.50

-6.29

2.17

2.17

7

C4N2 Dicyanoacetylene

126.50

0.11

1.67

-3.95

1.50

-6.77

-15.16

-15.16

15

C4N2H2 Fumaronitrile

81.30

-3.72

-1.55

0.00

4.63

-5.34

-6.62

-6.62

15

C4N2H4 1,3-Diazine

47.00

-6.80

-1.88

-8.04

-9.10

-3.16

-12.10

-12.10

15

C4N2H4 Pyrazine

46.90

-2.55

0.65

-6.25

-7.65

-2.75

-9.22

-9.22

15

C4N2H4 Pyridazine

66.50

-13.35

-11.32

-15.94

-10.58

-11.25

-22.96

-22.96

15

C4N2H4 Succinonitrile

50.11

-1.37

0.76

3.07

7.13

-4.90

-1.28

-1.28

7

C4N2H6 2-Methyl-1H-imidazole

21.50

2.26

1.95

-3.24

-0.31

21.25

-0.02

-0.02

7

C4N2H8 (Dimethylamino) acetonitrile

27.34

0.88

2.29

2.43

-0.39

4.93

4.17

4.17

7

C4N2H8 1,4,5,6-Tetrahydropyrimidine

13.20

-0.82

0.12

-2.74

-3.58

-0.79

-4.27

-4.27

7

C4N2H10 Piperazine

6.00

-0.79

-4.63

-5.47

-9.97

-8.53

-8.89

-8.89

7

C5N2H6 2-Aminopyridine

28.23

-0.05

2.34

-5.92

1.14

5.32

0.57

0.57

7

C5N2H6 3-Aminopyridine

34.46

-3.04

-1.79

-10.39

-6.35

-4.46

-5.23

-5.23

7

C5N2H6 4-Aminopyridine

31.05

-3.20

-1.61

-9.43

0.01

-1.60

0.40

0.40

7

C5N2H6 Dimethyl propanedinitrile

47.12

-1.95

-0.35

-1.37

7.49

0.27

5.65

5.65

7

C5N2H8 2-Ethyl-1H-imidazole

16.30

2.51

2.63

-2.91

0.10

20.17

0.26

0.26

7

C5N2H10 Diethylcyanamide

15.20

3.86

5.76

4.54

7.79

10.25

14.17

14.17

7

C5N2H12 Butylmethyldiazene

18.86

-5.19

-1.43

1.35

-8.11

-3.41

-13.19

-13.19

7

C5N2H12 Butylmethyldiazine

18.90

-3.97

-0.24

3.13

-7.11

-1.95

-12.46

-12.46

7

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

-8.29

1.70

2.02

0.87

-5.82

-0.93

3.46

3.46

7

C6N2H4 2-Cyanopyridine

67.09

0.38

2.14

-2.07

-0.14

0.77

-6.88

-6.88

7

C6N2H4 3-Cyanopyridine

66.42

-2.48

0.24

-3.45

-0.17

-2.56

-6.79

-6.79

7

C6N2H4 4-Cyanopyridine

67.76

-2.86

-0.54

-3.97

-1.12

-2.99

-6.94

-6.94

7

C6N2H8 2,3-Dimethyl pyrazine

30.11

-4.24

-1.63

-6.94

-9.38

3.46

-8.36

-8.36

7

C6N2H8 Hexanedinitrile

35.70

0.36

3.24

6.12

9.53

-5.33

2.82

2.82

7

C6N2H8 Phenylhydrazine

48.49

-4.84

-6.64

-3.10

-0.87

-1.90

-3.31

-3.31

7

C6N2H12 3(Dimethylamino) propanenitrile

21.60

-5.65

-3.81

-2.19

-5.75

-4.38

0.52

0.52

7

C6N2H12 Tetramethyldiazetine

35.90

9.18

3.62

1.22

-1.53

21.38

-2.25

-2.25

7

C6N2H12 Triethylenediamine

11.50

-0.66

-6.38

-8.30

-8.84

9.26

7.84

7.84

7

C6N2H14 1,2-Diisopropyldiazene

8.60

-1.87

-0.56

0.97

-2.75

4.35

-4.86

-4.86

7

C6N2H14 Dipropyldiazene

12.40

-4.16

-0.57

2.28

-6.81

-6.16

-13.32

-13.32

7

C7N2H6 1H-Benzimidazole

43.43

8.07

7.68

-0.24

4.24

23.55

2.32

2.32

7

C7N2H6 1H-Indazole

58.08

4.99

2.00

0.27

7.52

24.13

0.22

0.22

7

C7N2H10 1-Methyl-1-phenylhydrazine

50.38

-4.56

-6.67

-2.69

-2.07

6.98

4.10

4.10

7

C7N2H10 t-Butylmalononitrile

30.29

3.39

4.86

3.94

15.18

7.16

22.23

22.23

7

C7N2H10 Trimethyl pyrazine

17.80

-3.01

-0.38

-6.02

-6.33

6.56

-7.26

-7.26

7

C7N2H12 1-Piperidineacetonitrile

19.80

3.11

1.75

0.03

-1.33

-1.02

-0.19

-0.19

7

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

9.40

-4.14

-6.73

-11.23

-5.96

8.43

-4.19

-4.19

7

C8N2H4 m-Dicyanobenzene

86.69

-0.46

1.81

0.89

8.16

-0.65

-2.93

-2.93

7

C8N2H4 o-Dicyanobenzene

87.83

-0.01

2.29

0.90

8.72

-0.25

-2.57

-2.57

7

C8N2H4 p-Dicyanobenzene

85.64

0.39

2.73

1.96

9.09

0.40

-1.76

-1.76

7

C8N2H6 Phthalazine

78.85

-9.44

-7.71

-13.67

-6.71

-6.20

-19.90

-19.90

7

C8N2H6 Quinazoline

58.10

-0.09

3.74

-4.14

-3.70

4.95

-7.87

-7.87

7

C8N2H6 Quinoxaline

57.43

5.65

7.36

-1.02

-1.37

8.02

-4.78

-4.78

7

C8N2H12 n-Pentylmalonodinitrile

32.45

-1.09

1.52

1.77

6.21

-9.32

1.77

1.77

7

C8N2H12 Tetramethylbutanedinitrile

24.05

1.35

3.52

1.99

16.25

11.45

32.70

32.70

7

C8N2H12 Tetramethylpyrazine

13.10

-6.39

-3.90

-8.89

-10.52

5.36

-8.97

-8.97

7

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

22.08

-7.34

-11.05

-19.54

-7.94

-1.89

-8.35

-8.35

7

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

10.00

-12.08

-13.82

-19.51

-9.38

-3.15

-3.27

-3.27

7

C8N2H18 Di-n-butyldiazene

2.19

-3.78

-0.15

2.57

-7.40

-6.09

-12.51

-12.51

7

C8N2H18 Di-tert-butyldiazene

-8.70

2.64

2.35

1.61

3.61

19.24

13.63

13.63

7

C8N2H20 1,2-Dibutylhydrazine

-14.20

-4.62

-5.98

2.32

-4.28

-5.50

-0.13

-0.13

7

C9N2H8 3-Quinolinamine

49.81

-0.44

-0.50

-10.23

-4.61

0.36

-4.67

-4.67

7

C9N2H8 5-Quinolinamine

50.33

-1.52

-1.01

-10.09

0.09

2.30

1.13

1.13

7

C9N2H8 6-Quinolinamine

49.26

-1.13

-1.31

-10.39

-4.10

1.23

-4.09

-4.09

7

C9N2H8 8-Quinolinamine

44.84

1.85

3.18

-7.42

3.86

4.87

3.54

3.54

7

C9N2H18 2-(Diethylamino)-pentanenitrile

-1.10

1.65

3.38

4.73

1.79

6.67

15.15

15.15

7

C10N2H8 2,2-Bipyridyl

69.10

-2.65

-0.93

-8.15

-6.58

2.68

-8.46

-8.46

7

C10N2H8 2,4-Bipyridyl

67.93

-1.33

0.82

-5.97

-5.67

2.92

-4.05

-4.05

7

C10N2H8 4,4'-Bipyridine

70.05

-6.05

-2.95

-9.72

-7.94

-2.10

-8.97

-8.97

7

C10N2H10 2,3-Dimethyl quinoxaline

41.32

2.62

3.87

-2.47

-2.46

12.66

-4.98

-4.98

7

C10N2H12 alpha N,N-dimethylamino phenylacetonitrile

52.66

-5.76

-4.30

-3.01

-4.47

2.39

6.20

6.20

7

C10N2H16 Ethyl(1,1-dimethylpropyl)malonodinitrile

14.64

5.79

8.95

6.15

19.89

13.19

41.93

41.93

7

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

15.31

2.90

6.44

4.18

17.60

11.30

39.70

39.70

7

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

18.96

3.52

6.13

4.04

18.34

14.18

47.29

47.29

7

C12N2H8 Phenazine

80.90

5.32

4.74

-3.88

-2.15

11.91

-9.27

-9.27

7

C12N2H8 Phenazone

89.90

-3.66

-3.85

-12.70

-5.33

0.15

-17.38

-17.38

7

C12N2H10 cis-Azobenzene

107.70

-17.67

-15.75

-21.17

-14.84

-12.41

-24.31

-24.31

7

C12N2H10 Diphenyl diazene

96.90

-1.56

-0.99

-2.94

-6.35

2.99

-15.40

-15.40

7

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

50.02

-4.19

-3.35

-8.29

-6.59

6.15

-4.95

-4.95

7

C12N2H20 1,(1-Piperidinyl) cyclohexanecarbonitrile

0.84

4.06

0.10

-3.91

1.60

0.91

16.78

16.78

7

LiC12N2H23 Li(I)(Cp)N2 (SIJNII)

-18.00

-5.81

1.69

-

11.00

48.81

-144.17

0.54

9

C13N2H16 a-Phenyl-1-piperidineacetonitrile

45.43

3.13

1.72

-1.37

2.41

3.68

8.02

8.02

7

LiC14N2H25 Li(I)N2C5 (FAGCAR)

26.60

-18.03

-14.13

-

2.39

28.20

-245.70

21.50

9

C18N2H12 2,2'-Biquinoline

101.80

0.78

0.38

-8.91

-4.14

11.72

-8.45

-8.45

7

C20N2H36 Tetraisobutylsuccinonitrile

-26.70

-6.48

1.96

6.58

13.27

6.02

76.40

76.40

7

N3 Azide

99.00

7.94

10.63

-0.39

2.65

3.02

-1.90

-1.90

40

N3H Hydrazoic acid

70.30

2.96

3.81

1.02

4.94

5.52

2.75

2.75

41

B3N3H6 Borazole

-122.20

0.57

0.31

-

3.44

-

-8.92

-8.92

8

C3N3H3 1,3,5-Triazine

53.98

-4.53

5.10

-4.37

-7.85

3.96

-14.04

-14.04

7

C5N3H Ethylenetricarbonitrile

124.40

-7.62

-5.07

-5.19

2.39

-11.15

-14.00

-14.00

7

C5N3H3 1,1,1-Ethanetricarbonitrile

100.97

-6.19

-4.71

-7.21

3.36

-8.24

-4.84

-4.84

7

BC6N3H18 Trisdimethylaminoborane

-65.90

7.64

13.89

-

14.20

-

33.55

33.55

15

C9N3H3 1,3,5-Tricyanobenzene

121.80

-0.99

1.79

0.36

10.77

-1.75

-5.03

-5.03

7

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

129.24

-4.59

-2.94

-5.54

7.67

-6.03

1.11

1.11

7

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

94.30

6.50

8.34

-3.50

0.44

16.28

-5.81

-5.81

7

LiC15N3H28 Li(I)N3C (DANKUY)

18.90

-2.72

-2.11

-

-9.06

27.03

-52.11

17.21

9

CN4H2 1-H Tetrazole

76.60

-1.55

3.78

-1.03

9.59

32.98

-22.83

-22.83

7

CN4H2 2-H-Tetrazole

79.95

-3.60

-0.04

-2.32

8.40

33.27

-21.90

-21.90

15

C6N4 Tetracyanoethylene

168.50

-10.47

-7.76

-9.71

0.55

-16.21

-20.58

-20.58

7

C6N4H12 1,3,5,7-Tetraazaadamantane

47.60

-16.19

-19.63

-21.97

-23.57

19.48

3.76

3.76

7

LiC12N4H32 Li(I)N4(+) (PIKWAH)

50.10

-7.07

-10.92

-

13.18

27.36

59.23

52.48

9

C3N6H6 Melamine

12.40

20.07

30.09

4.57

12.29

52.25

13.10

13.10

15

O Oxygen, atom

59.56

0.00

0.00

0.00

0.00

0.00

0.00

0.00

1

HO Hydroxyl radical

9.50

-2.24

3.82

-6.71

-6.66

-8.87

-9.27

-9.27

40

HO Hydroxide, anion

-33.20

-0.65

0.17

23.66

15.70

19.08

27.42

27.42

24

H2O Water

-57.80

0.00

3.49

-0.06

4.37

-1.45

-3.15

-3.15

5

H3O Hydronium, cation

138.90

12.41

8.25

4.72

26.69

11.71

-3.93

-3.93

5

LiO Lithium oxide (LiO)

18.10

0.18

-3.95

-

-1.77

-7.82

4.64

-1.60

3

LiHO Lithium hydroxide

-56.90

-2.31

-1.19

-

7.75

2.93

-0.42

-6.61

3

Li2O Lithium oxide (Li2O)

-38.40

-7.78

-16.43

-

-2.35

-4.58

-8.55

-14.09

3

BeHO Beryllium hydroxide

-27.40

6.88

-1.23

-

8.10

-0.22

0.77

0.77

5

Be2O Beryllium oxide

-15.00

31.09

2.22

-

-4.74

-1.22

40.51

40.51

5

BO Boron oxide

6.00

-10.77

-17.51

-

-13.98

-

-9.43

-9.43

8

BH3O Hydroxyborane

-69.40

6.23

6.81

-

3.94

-

-8.81

-8.81

11

CO Carbon monoxide

-26.42

8.11

12.70

12.55

6.66

20.72

20.49

20.49

5

CHO HCO, cation

199.00

-16.64

-16.52

-21.84

-22.11

-11.52

-14.14

-14.14

40

CHO HCO

10.40

-12.94

-13.98

-15.31

-19.68

-11.38

-10.76

-10.76

5

CH2O Formaldehyde

-25.95

0.41

5.25

-3.56

-8.15

-5.56

-6.95

-6.95

15

CH3O CH2OH, cation

168.00

-0.28

-0.40

-5.65

-1.73

-6.71

-12.46

-12.46

17

CH3O Methoxy, radical

-0.50

-2.10

1.41

-4.57

-9.99

-8.79

-5.35

-5.35

20

CH3O Methoxy, anion

-36.00

4.03

2.01

6.58

-1.96

-2.52

-3.77

-3.77

24

CH4O Methanol

-48.10

-0.84

-0.24

-2.03

-3.80

-8.95

-9.28

-9.28

15

LiCH3O Lithium methoxide

-53.90

1.90

3.28

-

6.30

1.97

-5.89

-9.40

21

BCH3O BH3CO

-26.60

-15.77

-2.96

-

-20.36

-

-19.58

-19.58

8

C2H2O Ketene

-11.40

-7.37

-7.09

1.05

2.17

5.71

4.57

4.57

15

C2H4O Acetaldehyde

-39.73

-1.40

1.54

-1.26

-4.50

-1.87

-2.58

-2.58

15

C2H4O Ethylene oxide

-12.58

1.32

2.52

7.80

4.42

3.59

-2.99

-2.99

15

C2H5O Ethoxy, anion

-47.50

3.33

1.22

9.86

2.71

1.98

2.16

2.16

24

C2H6O Dimethyl ether

-43.99

-1.01

-1.79

-1.12

-4.36

-9.22

-7.27

-7.27

15

C2H6O Ethanol

-56.20

0.33

1.31

0.40

-0.69

-6.50

-6.83

-6.83

15

C3H6O Acetone

-51.99

-3.48

-2.45

-0.72

-1.37

2.75

2.54

2.54

15

C3H6O Propanal

-45.50

-0.45

3.02

-0.27

-3.70

-2.83

-1.92

-1.92

15

C3H6O Trimethylene oxide

-19.25

-6.12

-9.83

-6.28

-7.51

-6.35

-17.96

-17.96

15

C3H8O Isopropanol

-65.10

-2.07

-2.06

-1.67

-0.70

-4.49

-0.02

-0.02

15

C3H8O Methyl ethyl ether

-51.70

-0.24

-0.50

1.09

-1.28

-7.14

-4.97

-4.97

26

C3H8O Propanol

-61.20

-0.99

-0.23

-1.39

-2.46

-9.39

-6.36

-6.36

15

C4H4O Acetyl acetylene

15.60

0.86

0.39

-8.78

-6.77

0.63

-3.26

-3.26

26

C4H4O Furan

-8.30

2.64

0.00

1.32

4.21

11.20

-0.37

-0.37

15

C4H6O 2,3-Dihydrofuran

-17.27

-7.82

-10.01

-8.33

-7.60

-7.48

-12.64

-12.64

7

C4H6O Crotonaldehyde

-24.00

-1.40

1.16

-1.08

-4.35

-2.50

-3.87

-3.87

26

C4H6O Divinyl ether

-3.27

-3.80

-4.01

1.00

2.48

4.53

1.22

1.22

15

C4H8O Butanal

-48.90

-1.91

1.46

-1.86

-5.71

-6.27

-3.29

-3.29

15

C4H8O Isobutanal

-51.60

0.47

4.01

-0.84

-3.21

-1.51

0.99

0.99

26

C4H8O Methyl ethyl ketone

-57.10

-2.31

-0.37

-0.26

-0.40

1.89

2.99

2.99

26

C4H8O Tetrahydrofuran

-44.02

-4.95

-7.35

-6.25

-7.36

-14.44

-15.33

-15.33

15

C4H10O Diethyl ether

-60.30

1.44

1.78

4.21

2.80

-4.12

-1.76

-1.76

15

C4H10O t-Butanol

-74.70

-0.04

-0.41

-0.65

3.37

3.04

10.36

10.36

15

C5H8O 2,3-Dihydro-5-methyl-furan

-31.10

-4.84

-6.77

-3.74

-2.57

-0.50

-8.83

-8.83

7

C5H8O 2-Ethylacrolein

-31.40

3.26

6.99

1.34

-0.17

1.44

3.37

3.37

7

C5H8O 3,4-Dihydro-2H-pyran

-27.00

-7.54

-9.81

-7.69

-6.37

-11.22

-12.42

-12.42

7

C5H8O 3-Penten-2-one

-32.60

-7.81

-6.67

-4.75

-4.61

-1.47

-2.28

-2.28

7

C5H8O Cyclopentanone

-46.03

-7.60

-7.89

-8.09

-9.20

-9.29

-11.07

-11.07

15

C5H10O Diethyl ketone

-61.60

-1.70

1.26

-0.35

0.01

0.43

2.92

2.92

26

C5H10O Tetrahydropyran

-53.40

-2.60

-4.97

-4.27

-4.08

-13.74

-8.72

-8.72

15

C5H12O t-Butyl methyl ether

-67.80

-0.39

-1.97

0.20

3.58

2.89

13.16

13.16

26

C6H5O Phenoxy, anion

-40.50

-10.36

-10.62

0.61

-3.69

-0.55

-1.81

-1.81

24

C6H6O Phenol

-23.04

0.88

1.87

0.01

1.29

0.71

-3.72

-3.72

15

C6H10O 4-Methyl-3-penten-2-one

-42.60

-7.75

-8.66

-2.22

-2.02

1.72

5.02

5.02

7

C6H10O Cyclohexanone

-54.04

-5.50

-5.79

-6.57

-6.19

-9.38

-6.16

-6.16

15

C6H12O Methyl neopentyl ketone

-76.60

6.46

8.66

5.61

9.14

15.05

25.73

25.73

7

C6H14O Di-isopropyl ether

-76.30

0.17

-0.78

4.25

6.49

4.23

13.81

13.81

26

C7H6O Benzaldehyde

-8.80

2.68

5.84

-0.27

-1.93

-0.21

-0.86

-0.86

15

C7H8O Anisole

-17.30

0.23

0.37

1.92

2.66

1.36

-0.46

-0.46

15

C7H8O m-Cresol

-31.94

-0.34

-0.10

-0.56

0.85

2.02

-2.33

-2.33

7

C7H8O o-Cresol

-30.67

-0.11

1.52

-1.13

0.96

1.57

-2.63

-2.63

7

C7H8O p-Cresol

-29.94

-1.32

-0.23

-2.28

-1.06

0.05

-4.71

-4.71

7

C7H10O 2-Methyl-5-hexen-3-yn-2-ol

11.00

-4.01

-5.66

-11.06

-4.10

-2.75

-5.75

-5.75

7

C7H10O 2-Norbornanone

-40.80

0.52

-0.91

-7.14

-2.38

1.68

3.41

3.41

7

C7H10O cis-2,3-Epoxybicyclo[2.2.1]heptane

-12.90

10.78

9.14

7.94

13.74

17.46

15.70

15.70

7

C7H10O Norbornan-7-one

-32.00

-5.40

-6.86

-13.02

-8.81

-4.56

-5.68

-5.68

7

C7H12O 1-Methoxy cyclohexene

-38.47

-6.82

-8.68

-6.69

-5.26

-11.35

-10.67

-10.67

7

C7H12O Bicyclo[2.2.1]heptan-7-ol

-52.00

-0.53

-2.53

-9.91

-3.90

-7.80

0.84

0.84

7

C7H12O cis-1,2-Epoxycycloheptane

-36.40

4.48

2.75

9.86

7.58

2.55

0.74

0.74

7

C7H12O Cycloheptanone

-59.30

-1.32

-1.79

-0.95

-0.90

-6.28

-0.23

-0.23

7

C7H14O 2,4-Dimethyl 3-pentanone

-74.40

0.69

4.54

0.47

2.99

5.37

11.30

11.30

7

C7H14O 2-Methyl cis-cyclohexanol

-71.87

-4.46

-5.78

-7.61

-5.21

-15.37

-1.89

-1.89

7

C7H14O 3,3-Dimethyl-2-pentanone

-72.60

-1.42

1.24

-1.29

1.21

6.26

21.19

21.19

7

C7H14O 4-Heptanone

-71.30

-2.85

-0.08

-1.01

-1.29

-3.77

3.48

3.48

7

C7H14O Heptanal

-63.10

-3.02

0.67

-2.65

-7.79

-12.64

-3.27

-3.27

7

C7H14O t-Butyl ethyl ketone

-75.00

0.78

4.15

0.19

3.27

7.84

20.41

20.41

7

C7H16O n-Heptanol

-81.20

-0.10

1.22

0.32

-2.73

-15.76

-5.47

-5.47

7

C7H16O t-Butyl isopropyl ether

-85.50

1.81

0.80

5.42

11.15

11.87

25.01

25.01

7

C8H6O Benzofuran

3.30

6.53

4.79

4.55

8.60

17.40

0.47

0.47

7

C8H8O 1,3-Dihydro isobenzofuran

-7.20

-5.00

-7.58

-6.75

-6.01

-7.47

-13.25

-13.25

7

C8H8O 1-Phenylethenol

-11.00

1.84

2.87

3.19

6.40

6.32

5.85

5.85

7

C8H8O 2,3-Dihydro-benzofuran

-11.10

-3.76

-5.20

-4.92

-2.73

-0.84

-11.02

-11.02

7

C8H8O Acetophenone

-20.70

1.01

2.90

1.26

2.93

5.59

7.16

7.16

7

C8H10O 2,3-Dimethyl phenol

-37.59

-2.11

-1.26

-2.99

-1.78

2.33

1.89

1.89

7

C8H10O 2,4-Dimethyl phenol

-38.95

-0.74

0.29

-1.77

-1.25

2.94

-0.53

-0.53

7

C8H10O 2,5-Dimethyl phenol

-38.70

-1.68

-1.14

-2.30

-1.64

2.61

-0.61

-0.61

7

C8H10O 2,6-Dimethyl phenol

-38.68

-0.50

1.10

-1.59

-0.13

3.59

1.04

1.04

7

C8H10O 2-Ethyl phenol

-34.71

-0.23

1.66

-0.69

1.63

0.16

-0.56

-0.56

7

C8H10O 3,4-Dimethyl phenol

-37.44

-1.99

-1.61

-2.79

-2.20

2.42

-0.55

-0.55

7

C8H10O 3,5-Dimethyl phenol

-38.63

-3.80

-4.37

-3.36

-1.78

1.16

-3.06

-3.06

7

C8H10O 3-Ethyl phenol

-34.94

-1.95

-0.91

-2.03

-0.80

-0.72

-4.16

-4.16

7

C8H10O 4-Ethyl phenol

-34.48

-1.58

0.02

-2.28

-1.22

-1.19

-4.97

-4.97

7

C8H10O Benzyl alcohol

-22.60

-8.31

-8.22

-8.42

-8.43

-15.66

-11.47

-11.47

7

C8H10O Ethoxybenzene

-24.30

-0.12

0.50

3.46

5.14

2.74

1.28

1.28

7

C8H10O Phenetole

-26.30

1.00

1.41

4.45

5.77

4.85

4.35

4.35

15

C8H12O 1-Methylnorcamphor

-48.90

1.08

-0.76

-7.95

-0.97

5.35

8.07

8.07

7

C8H12O Bicyclo[2.2.2]octanone

-52.20

-4.21

-6.16

-11.21

-5.68

-9.46

-1.16

-1.16

7

C8H12O Bicyclo[3.2.1]octan-2-one

-52.00

-2.47

-4.15

-9.20

-4.47

-6.24

-0.07

-0.07

7

C8H12O Bicyclo[3.2.1]octan-3-one

-52.90

-3.45

-6.01

-9.55

-4.62

-6.30

0.86

0.86

7

C8H12O Bicyclo[3.2.1]octan-8-one

-46.20

-6.16

-7.84

-13.27

-8.60

-10.28

-6.41

-6.41

7

C8H12O cis-Bicyclo[3.3.0]-octan-2-one

-55.00

-2.96

-5.21

-7.57

-7.14

-8.68

-8.96

-8.96

7

C8H12O trans-Bicyclo[3.3.0]-octan-2-one

-49.40

4.23

2.06

-0.61

0.94

1.38

1.25

1.25

7

C8H14O 3-Oxabicyclo[3,2,2]nonane

-53.20

-1.75

-6.58

-7.63

-4.03

-17.08

-4.85

-4.85

7

C8H14O 6-Methyl-5-hepten-2-one

-60.10

-0.22

1.12

4.22

3.51

5.63

11.79

11.79

7

C8H14O 8-Oxatricyclo[3,2,1,0(1,5)]octane

6.40

23.77

21.53

32.46

43.32

36.81

43.88

43.88

7

C8H14O Bicyclo(2.2.2)octan-2-ol

-68.00

-0.06

-3.45

-8.11

-2.09

-13.49

1.97

1.97

7

C8H14O cis-1,2-Epoxycyclooctane

-39.50

6.86

5.01

14.73

10.24

3.73

5.19

5.19

7

C8H14O Cyclooctanone

-65.05

-0.56

-0.62

2.46

0.57

-6.14

3.58

3.58

7

C8H16O 2,2,4-Trimethyl-3-pentanone

-80.86

0.98

4.97

-0.31

4.65

9.76

24.30

24.30

7

C8H16O 2-Octanone

-82.47

2.41

4.61

4.97

3.21

-0.23

9.62

9.62

7

C8H16O 3,3,4-Trimethyl pentan-2-one

-78.50

-0.21

2.60

-0.43

4.63

9.50

30.01

30.01

7

C8H16O 3-Octanone

-80.93

2.04

5.11

3.84

3.00

-0.91

8.08

8.08

7

C8H16O 4-Octanone

-83.49

4.30

7.22

6.22

5.51

1.60

10.95

10.95

7

C8H16O Octanal

-69.77

-1.45

2.34

-0.97

-6.55

-12.83

-1.32

-1.32

7

C8H18O 1-Octanol

-85.30

-1.09

0.32

-0.57

-4.06

-18.52

-6.09

-6.09

7

C8H18O 1-Tert-butoxybutane

-86.28

0.69

0.03

3.40

6.99

2.32

17.12

17.12

7

C8H18O 2-(1,1-Dimethylethoxy)-butane

-90.82

2.43

2.06

6.54

11.20

11.04

27.64

27.64

7

C8H18O Di-n-butyl ether

-79.80

0.71

1.23

3.58

0.89

-11.90

-1.16

-1.16

7

C8H18O Di-sec-butyl ether

-86.30

0.32

0.52

5.66

6.78

1.68

17.31

17.31

7

C8H18O sec-Butyl-tert-butyl ether

-88.00

1.62

1.03

3.73

9.08

6.42

22.68

22.68

7

C8H18O tert-Butyl ether

-86.30

-2.21

-4.52

1.76

9.54

14.77

34.56

34.56

7

C8H18O tert-Butyl isobutyl ether

-88.00

1.57

0.94

3.51

8.37

6.40

22.68

22.68

7

C9H10O 3,4-Dihydro-1H-2-benzopyran

-15.10

-7.88

-9.97

-9.50

-7.46

-12.79

-11.69

-11.69

7

C9H10O 3,4-Dihydro-2H-1-benzopyran

-19.70

-5.33

-6.24

-6.12

-2.63

-5.04

-9.11

-9.11

7

C9H10O Benzyl methyl ketone

-22.62

-5.54

-4.25

-2.88

-1.93

0.54

1.89

1.89

7

C9H12O 2(-1-Methylethyl)-phenol

-41.90

1.10

2.82

0.68

3.73

3.53

4.80

4.80

7

C9H12O 2,4,6-Trimethyl phenol

-42.29

-6.15

-4.78

-7.17

-5.71

-0.29

-3.03

-3.03

7

C9H12O 3(-1-Methylethyl)-phenol

-41.90

-0.18

1.00

-0.96

1.53

2.36

2.28

2.28

7

C9H12O 4-(-1-Methylethyl)-phenol

-41.90

0.56

2.07

-0.81

1.49

2.28

1.89

1.89

7

C9H14O 2,6,6-Trimethyl-2-cyclohexen-1-one

-55.60

1.81

2.90

-2.07

4.68

8.16

15.69

15.69

7

C9H14O Bicycle[3.3.1]nonan-9-one -check -3-one

-57.30

-3.29

-4.89

-7.89

-3.91

-10.30

-1.12

-1.12

7

C9H14O cis Octahydro-2H-inden-2-one

-59.66

-3.20

-6.52

-6.78

-6.05

-11.17

-4.59

-4.59

7

C9H14O trans Octahydro-2H-inden-2-one

-59.56

-3.57

-6.32

-8.29

-6.22

-9.63

-2.51

-2.51

7

C9H16O Cyclononanone

-66.90

-3.28

-3.21

1.67

-1.99

-9.78

5.20

5.20

7

C9H18O 2,6-Dimethyl-4-heptanone

-85.49

0.06

1.83

1.11

2.80

2.12

15.81

15.81

7

C9H18O 2-Nonanone

-81.45

-3.72

-1.39

-1.03

-3.21

-8.07

3.16

3.16

7

C9H18O 3,3,4,4-Tetramethyl-2-pentanone

-83.10

-0.04

2.09

-1.16

6.19

13.53

45.54

45.54

7

C9H18O 5-Nonanone

-82.44

-1.79

1.29

0.21

-0.93

-6.27

5.18

5.18

7

C9H18O Di-tert-butyl ketone

-82.65

0.28

3.65

-0.98

3.81

13.84

39.02

39.02

7

C9H20O 1-Nonanol

-89.76

-1.74

-0.22

-1.10

-5.04

-20.92

-6.35

-6.35

7

C9H20O Amyl-t-butyl ether

-91.00

0.03

-0.75

3.14

5.08

0.51

17.15

17.15

7

C9H20O Butyl 1,1-dimethylpropyl ether

-91.35

1.61

1.79

4.63

6.47

2.58

19.83

19.83

7

C10H10O 4-Phenyl-3-buten-2-one

-11.49

4.30

5.59

5.96

6.42

9.26

10.64

10.64

7

C10H14O 2-Adamantone

-55.10

-4.88

-8.54

-18.36

-8.03

-12.36

1.42

1.42

7

C10H14O 2-Isopropyl-4-methylphenol

-47.42

-2.67

-1.80

-2.26

-1.61

2.13

4.86

4.86

7

C10H14O 2-Isopropyl-5-methylphenol

-44.12

-6.59

-5.58

-6.62

-3.29

-1.89

-0.67

-0.67

7

C10H14O 2-Isopropyl-6-methylphenol

-45.42

-4.22

-2.61

-3.74

-2.15

1.07

4.85

4.85

7

C10H14O 2-Methyl-5-isopropylphenol

-46.42

-4.17

-2.29

-4.96

-2.65

-0.40

0.92

0.92

7

C10H14O 3-Isopropyl-2-methylphenol

-43.64

-5.28

-3.60

-5.76

-4.01

0.25

4.99

4.99

7

C10H14O 3-Methyl-2-isopropylphenol

-41.00

-8.61

-7.95

-6.74

-5.79

-2.06

4.49

4.49

7

C10H14O 3-Methyl-5-isopropylphenol

-50.22

-1.98

-1.60

-2.11

0.50

3.08

3.24

3.24

7

C10H14O 4-Isopropyl-2-methylphenol

-49.42

-0.73

1.46

-1.74

0.42

2.65

3.80

3.80

7

C10H14O 4-Isopropyl-3-methylphenol

-44.00

-4.08

-3.69

-3.74

-3.65

1.21

3.61

3.61

7

C10H14O 4-Methyl-3-isopropylphenol

-44.24

-3.50

-2.62

-3.31

-3.29

1.52

3.89

3.89

7

C10H14O m-tert-Butylphenol

-44.26

-2.56

-1.56

-4.90

-0.63

3.55

12.11

12.11

7

C10H14O o-sec-Butylphenol

-45.75

-0.03

1.26

0.91

1.10

1.74

7.56

7.56

7

C10H14O o-tert-Butylphenol

-47.59

2.63

3.57

1.68

8.26

9.13

20.81

20.81

7

C10H14O p-sec-Butylphenol

-45.58

-0.53

1.43

-1.32

0.43

-0.05

2.21

2.21

7

C10H14O p-tert-Butyl phenol

-44.50

-1.33

-0.35

-4.47

-0.34

3.78

11.83

11.83

7

C10H16O 1-Adamantol

-74.30

-0.95

-6.59

-15.71

-2.24

-11.57

8.39

8.39

7

C10H16O 2-Adamantol

-71.50

-1.20

-6.36

-15.68

-4.60

-16.58

6.31

6.31

7

C10H16O Camphor

-63.90

5.92

4.09

-4.87

6.77

16.04

30.03

30.03

7

C10H16O Octahydro-3a-methyl-cis-2H-inden-2-one

-68.59

-2.26

-5.41

-7.74

-4.45

-4.88

7.91

7.91

7

C10H16O Octahydro-3a-methyl-trans-2H-inden-2-one

-65.77

-1.23

-4.28

-7.24

-2.53

-2.66

11.61

11.61

7

C10H18O Beta-caran-3-ol

-61.90

0.62

-5.77

-0.43

4.61

6.22

15.10

15.10

7

C10H18O Cyclodecanone

-72.90

-1.23

-0.48

5.12

0.36

-9.07

9.93

9.93

7

C10H20O 2,2,5,5-Tetramethyl-3-hexanone

-94.14

2.58

4.49

0.97

7.84

14.11

39.58

39.58

7

C10H22O Decanol

-94.46

-2.14

-0.52

-1.40

-5.77

-23.08

-6.38

-6.38

7

C10H22O Dipentyl ether

-93.10

3.39

3.91

6.36

2.69

-12.12

3.71

3.71

7

C11H14O 2,4,5-Trimethyl-acetophenone

-45.20

-2.73

-0.86

-1.66

0.70

10.13

9.80

9.80

7

C11H14O 2,4,6-Trimethyl-acetophenone

-49.00

0.00

0.63

2.51

5.07

14.84

14.27

14.27

7

C11H16O 2-tert-Butyl-p-cresol

-49.47

-4.71

-4.38

-5.53

-1.86

4.79

17.88

17.88

7

C11H16O 3-Methyl-2-phenylbutane-2-ol

-50.50

-0.21

1.96

-0.10

8.33

6.45

24.86

24.86

7

C11H20O Cycloundecanone

-76.96

-2.24

-1.31

4.56

-4.49

-11.13

10.63

10.63

7

C11H22O 2,2,6,6-Tetramethyl-4-heptanone

-100.70

2.63

2.42

1.03

8.17

12.96

40.30

40.30

7

C11H22O Dipentyl ketone

-92.59

-1.92

1.39

0.35

-1.66

-9.86

5.90

5.90

7

C11H24O Decyl methyl ether

-91.08

-1.55

-1.15

0.44

-5.21

-22.57

-3.39

-3.39

7

C12H8O Dibenzofuran

11.30

11.67

10.80

8.84

14.04

24.83

2.97

2.97

7

C12H10O m-Hydroxybiphenyl

5.10

-4.71

-3.60

-6.24

-2.20

-1.72

-6.94

-6.94

7

C12H10O o-Hydroxybiphenyl

4.00

-2.11

0.06

-3.64

1.47

1.53

-4.79

-4.79

7

C12H10O p-Hydroxybiphenyl

0.00

0.52

1.98

-1.19

2.78

3.14

-2.18

-2.18

7

C12H16O Isobutyl phenyl ketone

-38.41

-6.54

-4.08

-6.02

-3.25

0.81

6.53

6.53

7

C12H18O 2,6-Diisopropylphenol

-60.73

1.15

2.78

2.30

4.84

7.30

16.83

16.83

7

C13H10O Benzophenone

11.93

3.42

6.68

0.62

5.27

8.30

3.99

3.99

7

C14H10O Anthone

5.59

4.25

3.72

-0.49

5.64

9.13

6.62

6.62

7

C21H30O 1,1'-Diadamantylketone

-87.90

6.83

-0.02

-21.51

4.47

-5.42

42.62

42.62

7

NO Nitric oxide, cation

237.00

8.55

11.56

8.82

1.21

-8.86

-6.42

-6.42

5

NO Nitric oxide

21.58

0.72

6.14

-7.41

-6.90

-20.74

-22.07

-22.07

5

CNO NCO

38.10

-4.62

-1.12

-3.43

-9.14

-4.39

-6.55

-6.55

5

CNHO Hydrogen isocyanate

-24.30

0.89

3.29

7.10

8.98

9.12

13.47

13.47

5

CNH3O Formamide

-44.50

0.40

3.86

-2.52

3.97

-0.29

5.08

5.08

7

C2NH5O Acetaldoxime

-5.39

-6.53

-1.97

-2.56

2.44

-3.02

-12.88

-12.88

7

C2NH5O Acetamide

-56.96

0.40

1.85

-1.00

7.57

6.22

9.80

9.80

7

C3NH3O Isoxazole

19.60

3.10

3.73

8.47

15.42

23.26

-0.42

-0.42

7

C3NH3O Oxalone

-3.71

4.09

2.06

2.06

2.17

16.11

-4.59

-4.59

7

C3NH5O Acrylamine

-31.12

0.89

3.02

-2.15

7.86

6.51

8.73

8.73

7

C3NH5O Methoxyacetonitrile

-8.50

-1.30

-0.25

1.15

0.30

-8.71

-7.17

-7.17

7

C3NH7O Dimethylformamide

-45.80

1.97

4.80

4.37

2.27

8.85

8.77

8.77

15

C3NH7O N-Methyl acetamide

-59.27

3.87

4.76

5.00

8.85

12.11

12.36

12.36

7

C3NH7O Propanamide

-61.89

1.44

3.76

-0.64

8.46

5.40

10.20

10.20

7

C3NH9O Dimethylaminomethanol

-48.60

-3.44

-2.18

-0.86

-5.23

-1.39

-1.55

-1.55

7

C4NH5O 3-Methyl isoxazole

8.52

4.71

4.55

10.24

17.10

26.38

-1.10

-1.10

7

C4NH5O 5-Methyl isoxazole

8.14

3.22

4.34

10.56

17.92

27.12

-0.04

-0.04

7

C4NH7O 2-Pyrrolidinone

-47.17

-2.56

-4.01

-5.28

-1.58

2.67

-4.62

-4.62

7

C4NH7O 4,5-Dihydro-2-methyl oxazole

-31.18

-0.99

-1.60

2.24

-1.02

8.24

-8.52

-8.52

7

C4NH7O Methacrylamide

-37.69

-1.78

0.00

-4.71

4.03

6.32

5.66

5.66

7

C4NH9O 2-Methyl propanamide

-67.50

1.56

3.99

-1.55

7.27

6.57

13.40

13.40

7

C4NH9O Butanamide

-66.70

0.81

3.02

-1.05

7.74

3.25

10.45

10.45

7

C4NH9O Isobutylamide

-67.50

1.57

3.99

-1.56

7.29

6.58

12.30

12.30

7

C4NH11O N,N-Diethyl-hydroxylamine

-29.10

-6.02

-3.31

-1.76

1.31

3.45

0.87

0.87

7

C5NH5O 2-Pyridinol

-19.00

1.88

4.17

0.75

0.85

7.15

-6.05

-6.05

7

C5NH5O 3-Pyridinol

-10.40

-0.43

1.85

-4.10

-3.68

-1.24

-8.29

-8.29

7

C5NH5O 4-Pyridinol

-7.20

-6.81

-5.00

-9.06

-8.10

-5.58

-12.85

-12.85

7

C5NH5O Pyridine 1 oxide

21.00

2.96

3.10

7.71

6.22

18.52

23.39

23.39

7

C5NH7O 3,5-Dimethyl isoxazole

-4.30

6.22

6.51

13.68

20.95

31.64

0.66

0.66

7

C5NH9O 1-Methyl-2-pyrrolidinone

-50.39

0.39

-0.91

-0.23

-1.55

10.04

-0.67

-0.67

7

C5NH9O 2-Ethyl-4,5-dihydro-oxazole

-35.59

-0.90

-1.17

1.80

-0.63

6.39

-8.54

-8.54

7

C5NH9O N,N-Dimethylamino-2-propen-3-al

-24.85

3.61

6.10

4.94

-0.77

8.14

10.28

10.28

7

C5NH11O 1-(Dimethylamino)-2-propanone

-43.04

-4.15

-3.12

-2.59

-6.91

5.18

5.85

5.85

7

C5NH11O 2,2-Dimethyl-propanamide

-74.83

3.35

5.31

-1.87

11.55

10.93

25.85

25.85

7

C5NH11O N,N-Dimethyl propanamide

-59.79

0.65

3.34

4.09

3.93

12.71

14.22

14.22

7

C6NH7O 2-Hydroxy-6-methylpyridine

-28.75

1.33

2.53

0.99

1.44

10.72

-5.25

-5.25

7

C6NH7O 2-Methyl-3-pyridinol

-20.20

0.68

2.40

-2.77

-3.29

3.76

-4.97

-4.97

7

C6NH7O 3-Hydroxy-2-methylpyridine

-20.20

0.20

2.48

-3.34

-1.85

2.87

-6.48

-6.48

7

C6NH7O 3-Hydroxy-6-methylpyridine

-16.70

-3.27

-1.68

-7.06

-6.67

-1.23

-11.10

-11.10

7

C6NH7O 4-Hydroxy-2-methylpyridine

-17.10

-7.21

-6.54

-8.79

-7.40

-2.03

-11.83

-11.83

7

C6NH7O 6-Methyl-2(1H)-pyridinone

-28.75

-2.87

-5.40

-4.80

3.11

10.27

5.65

5.65

7

C6NH7O m-Amino phenol

-23.60

-1.83

-2.19

-7.39

3.47

0.15

0.88

0.88

7

C6NH7O o-Amino phenol

-24.95

4.53

4.33

-0.44

3.56

3.34

-1.28

-1.28

7

C6NH7O p-Amino phenol

-21.60

0.04

0.17

-6.50

-1.74

-1.43

-4.31

-4.31

7

C6NH9O Trimethyl isoxazole

-4.80

-1.75

-0.60

5.48

12.12

24.22

-8.49

-8.49

7

C6NH11O Caprolactam

-57.27

-1.00

-2.89

-2.24

1.91

-0.95

4.35

4.35

7

C6NH11O Cyclohexanone oxime

-17.90

-8.65

-7.06

-8.28

-0.32

-11.36

-17.43

-17.43

7

C6NH13O N,N-Diethyl acetamide

-68.64

0.19

0.72

5.78

4.36

15.77

19.70

19.70

7

C6NH13O N,N-Dimethylbutyramine

-64.74

0.14

2.73

3.87

3.38

10.69

14.70

14.70

7

C7NH5O Benzoxazole

10.79

7.20

5.72

3.91

5.05

20.45

-5.65

-5.65

7

C7NH5O Isocyanatobenzene

-3.48

8.47

8.55

12.62

15.21

21.54

17.44

17.44

7

C7NH7O Benzamide

-24.12

4.50

6.28

0.22

9.77

8.41

13.80

13.80

7

C7NH11O N,N-Dimethylamino-2,4-pentadiene-5-al

-6.95

-0.62

2.54

2.33

-4.00

4.25

6.83

6.83

7

C7NH13O 2-Methoxy-3,3-dimethylbutanenitrile

-39.40

2.40

3.13

3.12

11.48

4.20

20.52

20.52

7

C7NH15O N,N-Diethylaminoacetone

-55.76

-1.38

-0.36

1.62

-3.23

8.69

11.98

11.98

7

C7NH15O N,N-Dimethyl-tert-butylcarboxamide

-68.38

1.22

2.51

2.88

3.97

18.87

33.40

33.40

7

C8NH5O alpha-oxo Benzeneacetonitrile

28.10

0.92

3.70

-1.57

1.22

1.03

-0.51

-0.51

7

C8NH9O 1,3-dimethyl-2-nitroso-benzene

33.40

-11.33

-6.96

-17.63

-8.47

-16.83

-15.24

-15.24

7

C8NH9O N-methyl-N-phenyl formamide

-18.07

3.16

5.12

3.03

4.51

13.77

11.31

11.31

7

C8NH17O Octanone-1-oxime

-35.70

-6.19

-1.17

-1.53

0.90

-13.29

-10.73

-10.73

7

C8NH17O Octanone-2-oxime

-43.20

-2.76

0.97

0.83

6.59

-5.45

-4.31

-4.31

7

C8NH17O Octanone-3-oxime

-41.30

-5.23

-0.59

-0.80

4.38

-6.50

-7.65

-7.65

7

C8NH17O Octanone-4-oxime

-43.30

-0.33

3.47

3.79

10.92

-3.32

-5.59

-5.59

7

C9NH7O 2(1H)-Quinolinone

-6.09

-1.03

-3.35

-7.11

1.76

9.00

2.62

2.62

7

C9NH7O 3-Phenyl isoxazole

33.30

14.29

14.13

17.71

26.59

35.15

8.82

8.82

7

C9NH7O 4-Quinolinol

4.97

-1.06

-0.05

-5.56

-1.89

2.90

-8.11

-8.11

7

C9NH7O 5-Phenyl isoxazole

38.30

6.90

8.62

12.43

22.34

30.48

3.23

3.23

7

C9NH7O 8-Quinolinol

1.60

1.13

2.87

-3.20

-0.02

5.25

-6.33

-6.33

7

C9NH7O a-Cyanoacetophenone

16.80

0.33

3.63

1.71

5.89

2.51

5.43

5.43

7

C9NH11O 2,4,6-Trimethylnitrosobenzene

25.67

-14.17

-10.81

-19.67

-10.30

-16.96

-15.01

-15.01

7

C9NH11O N,N-Dimethyl benzamide

-20.60

1.23

3.40

2.51

3.58

15.61

11.26

11.26

7

C9NH13O N,N-Dimethyamino-2,4,6-heptatriene-7-al

5.17

0.60

3.76

4.79

-1.95

5.44

8.61

8.61

7

C9NH17O 2,2,6,6-Tetramethyl-4-piperidinone

-65.40

-3.22

-10.03

-9.28

-3.84

10.97

25.71

25.71

7

C10NH9O 2-Methyl-4-hydroxyquinoline

-5.60

-0.65

-0.84

-4.47

-0.39

7.37

-6.27

-6.27

7

C10NH9O 2-Methyl-8-quinolinol

-9.42

2.16

3.20

-1.59

1.86

10.08

-4.27

-4.27

7

C10NH9O 3-Methyl-5-phenyl isoxazole

24.50

11.32

12.13

16.99

26.77

36.34

6.52

6.52

7

C10NH9O 4-Methyl-2-hydroxyquinoline

-14.60

5.19

5.81

2.68

4.90

15.90

-0.21

-0.21

7

C10NH9O 5-Methyl-3-phenyl isoxazole

23.60

12.72

12.97

18.02

27.31

37.27

7.48

7.48

7

C10NH9O beta-Cyanopropiophenone

7.20

1.10

4.36

3.56

8.23

2.56

9.36

9.36

7

C10NH11O 2,4,6-Trimethylbenzonitrile, N-oxide

32.70

-12.13

-14.18

-5.45

-3.12

9.88

15.84

15.84

7

C10NH13O 2-(Dimethylamino)-acetophenone

-11.10

0.76

3.28

0.01

-3.27

9.12

6.64

6.64

7

C10NH13O N,N,4-Trimethyl benzamide

-26.90

-2.39

-0.61

-0.71

0.48

14.20

9.77

9.77

7

C11NH13O (E)-3-(Methylamino)-1-phenyl-but-2-enone

-12.80

1.92

1.64

2.03

8.44

13.15

15.69

15.69

7

C11NH15O 1-Propanone, 2-(dimethylamino)-1-phenyl-

-16.70

-1.55

0.70

-2.55

-2.26

9.98

11.83

11.83

7

C11NH15O 2-Propanamine, 2-methyl-N-(phenylmethylene)-, N

7.40

1.66

1.26

6.80

13.77

25.47

42.95

42.95

7

C11NH17O 1-Adamantanecarboxamide

-76.20

4.65

0.59

-12.32

6.91

-2.04

23.90

23.90

7

C11NH23O N,N-Dimethylnonamide

-89.40

-0.50

2.34

3.67

0.92

1.11

16.27

16.27

7

C12NH9O Phenoxazine

22.50

-1.26

-1.67

-8.87

-2.64

10.26

-5.87

-5.87

7

C12NH17O 2-(Diethylamino)-1-phenylethanone

-23.00

0.94

3.86

3.04

-0.94

12.10

10.99

10.99

7

C13NH9O 9,10-Dihydro-9-oxoacridine

8.30

4.62

2.15

-5.74

6.17

13.89

9.35

9.35

7

C13NH11O Benzenamine, N-(phenylmethylene)-, N-oxide

62.90

-1.78

0.51

3.73

6.57

21.12

23.09

23.09

7

C13NH19O 1-Propanone, 2-(diethylamino)-1-phenyl-

-29.70

1.19

4.15

2.09

1.29

14.20

17.92

17.92

7

C13NH21O N,N-Dimethyl-1-adamantylcarboxamide

-68.40

-1.13

-5.11

-11.47

-1.04

1.07

25.92

25.92

7

C14NH21O 4-Isopropylbenzylidene t-butylamine N-oxide

-12.20

1.71

1.78

7.68

14.62

27.66

52.42

52.42

7

N2O Nitrous oxide

19.60

8.35

8.29

4.89

5.76

8.82

11.40

11.40

5

CN2H4O Urea

-58.70

7.59

9.49

1.34

11.66

13.70

13.79

13.79

15

C2N2H6O N-Methyl urea

-56.33

4.91

7.55

2.73

8.76

15.02

12.40

12.40

7

C4N2H6O Dimethyl furazan

25.60

3.09

8.59

20.03

29.57

43.12

-4.66

-4.66

7

C4N2H10O Isopropylurea

-69.26

3.21

4.06

0.97

9.02

17.16

17.85

17.85

7

C5N2H8O 5-Amino-3,4-dimethylisoxazole

1.24

2.80

3.18

2.47

13.28

24.42

-5.97

-5.97

7

C5N2H12O (1-Methylpropyl) urea

-73.38

2.78

4.15

0.48

8.65

14.99

18.00

18.00

7

C5N2H12O N,N-diethylurea

-65.08

0.76

1.99

1.72

5.11

17.32

19.56

19.56

7

C5N2H12O Tetramethylurea

-49.13

-0.13

4.34

4.70

0.92

25.29

18.38

18.38

7

C4N3H5O 4-Amino-2(1H)-pyrimidinone

-14.20

3.75

7.79

-3.06

0.17

18.68

-6.97

-6.97

7

O2 Oxygen (Singlet)

22.00

3.67

19.71

-16.68

-3.63

-21.31

-9.87

-9.87

42

O2 Oxygen (Triplet)

0.00

-8.50

-16.75

-20.71

-4.19

-27.08

-15.36

-15.36

2

H2O2 Hydrogen peroxide

-32.50

2.27

8.50

-4.61

-8.30

-2.76

-5.77

-5.77

5

LiH3O2 LiOH.H2O

-114.90

-7.59

-4.16

-

0.52

-8.62

-24.82

-33.60

9

LiH4O2 Li(+)(H2O)2

-5.50

1.05

3.73

-

17.16

-18.75

-21.18

-27.79

9

Li2O2 Lithium peroxide

-58.00

19.12

16.22

-

3.82

16.60

21.55

12.96

7

Li2H2O2 Lithium hydroxide dimer

-170.00

9.26

7.89

-

25.12

-2.75

-2.78

1.61

5

BeH2O2 Beryllium di-hydroxide

-161.80

28.47

12.75

-

20.37

3.87

25.87

25.87

5

BO2 BO2.

-71.70

0.26

12.61

-

-13.46

-

-2.65

-2.65

8

BHO2 Boron oxide hydroxide

-134.00

2.20

6.99

-

-1.87

-

1.12

1.12

7

BHO2 HOBO

-134.30

2.49

7.29

-

-1.57

-

1.42

1.42

3

BH3O2 Dihydroxyborane(1)

-153.10

5.05

2.58

-

-6.41

-

-2.34

-2.34

11

LiBO2 LiBO2

-158.30

1.57

1.47

-

2.74

-

4.28

-0.45

3

B2O2 O-B-B-O

-109.00

-4.03

-0.43

-

-26.33

-

-28.61

-28.61

43

CO2 Carbon dioxide

-94.05

9.53

9.24

12.50

8.98

14.19

18.94

18.94

5

CHO2 Formate, anion

-106.60

-6.26

-8.58

4.94

-4.34

-2.87

4.95

4.95

24

CH2O2 Formic acid

-90.50

0.96

2.57

-0.76

-3.94

-6.91

-2.11

-2.11

15

C2H2O2 trans Glyoxal

-50.70

-1.83

4.85

-7.10

-13.65

-8.05

-10.73

-10.73

15

C2H3O2 Acetate, anion

-122.50

-4.24

-7.70

8.23

2.82

7.05

12.44

12.44

24

C2H4O2 Acetic acid

-103.30

1.10

2.17

1.92

1.26

0.27

2.14

2.14

15

C2H4O2 Methyl formate

-83.60

-0.37

-0.83

-0.77

-3.48

-7.50

-1.97

-1.97

22

C2H6O2 Dimethyl peroxide

-30.10

2.42

7.19

4.07

-4.02

4.28

1.74

1.74

15

C2H6O2 Ethylene glycol

-93.90

-1.33

-2.16

-3.36

-3.75

-17.60

-11.59

-11.59

15

BC2H7O2 Dimethoxyborane

-138.40

6.81

0.61

-

-3.45

-

-3.46

-3.46

8

C3O2 Carbon suboxide

-22.40

-0.61

-2.49

-0.98

-1.65

7.77

-1.13

-1.13

15

C3H4O2 2-Oxo-propanal

-64.80

-2.90

2.36

-5.32

-9.21

-2.18

-6.02

-6.02

7

C3H4O2 2-Propenoic acid

-79.00

3.27

4.69

2.50

3.62

2.24

2.81

2.81

7

C3H4O2 beta-Propiolactone

-67.61

6.83

1.63

7.14

5.31

13.35

-1.31

-1.31

7

C3H6O2 1,3-Dioxalane

-72.10

-6.36

-10.90

-10.19

-10.44

-21.79

-20.95

-20.95

7

C3H6O2 Ethyl formate

-95.20

3.06

2.61

4.17

2.77

-1.87

5.00

5.00

7

C3H6O2 Methyl acetate

-97.90

1.17

0.57

3.57

3.74

1.43

4.19

4.19

22

C3H6O2 Propionic acid

-108.40

1.68

3.25

1.99

2.02

-0.70

2.69

2.69

15

C3H8O2 1,3-Propanediol

-97.61

-0.29

-0.11

-1.08

-2.83

-16.60

-12.63

-12.63

7

C3H8O2 2-Methoxyethanol

-90.07

1.25

0.27

1.35

-1.16

-13.46

-9.72

-9.72

7

C3H8O2 Dimethoxymethane

-83.21

-4.25

-8.51

-5.35

-7.03

-20.11

-11.22

-11.22

7

C3H8O2 Propylene glycol

-102.70

-0.23

-0.41

-1.38

-1.02

-11.44

-4.92

-4.92

7

C4H6O2 2-Butenoic acid

-88.07

1.37

2.06

2.34

2.50

1.27

2.13

2.13

7

C4H6O2 2-Methyl-2-propenic acid

-87.79

3.41

5.07

2.66

4.73

4.46

6.38

6.38

7

C4H6O2 Diacetyl

-78.20

-4.64

-0.78

-4.03

-5.25

3.27

-0.62

-0.62

15

C4H6O2 gamma Butyrolactone

-87.00

-1.38

-4.32

-2.98

-4.53

-4.47

-7.00

-7.00

7

C4H6O2 Methyl 2-propenoate

-79.59

9.21

9.12

10.19

12.14

9.48

10.96

10.96

7

C4H8O2 1,1 Dimethoxy ethene

-67.10

3.21

-0.18

1.73

-1.04

0.10

-3.91

-3.91

7

C4H8O2 1,3 Dioxan

-80.88

-5.74

-10.54

-7.98

-6.98

-21.08

-13.47

-13.47

7

C4H8O2 1,4-Dioxane

-75.50

-6.57

-10.14

-7.65

-7.70

-19.56

-13.79

-13.79

26

C4H8O2 Ethyl acetate

-106.46

2.04

1.92

6.30

7.50

4.18

7.44

7.44

7

C4H10O2 1,2-Dimethoxyethane

-81.93

-2.85

-5.11

-1.51

-5.28

-17.60

-11.49

-11.49

7

C4H10O2 1,4 Butandiol

-101.80

-2.05

-2.05

-2.38

-4.42

-19.80

-13.47

-13.47

7

C4H10O2 Diethyl peroxide

-46.10

2.72

7.88

6.14

0.68

7.28

7.81

7.81

15

C4H10O2 Dimethyl acetal

-93.10

0.58

-2.96

0.85

-0.96

-9.53

-1.85

-1.85

26

C5H8O2 Acetylacetone

-91.90

-4.01

-3.08

0.70

0.55

6.28

7.57

7.57

7

C5H10O2 Ethyl propionate

-111.50

2.63

3.08

6.36

8.29

3.19

7.98

7.98

7

C5H10O2 Isopropyl acetate

-115.10

1.91

1.25

7.18

10.83

8.77

14.65

14.65

26

C5H12O2 1,5 Pentandiol

-105.60

-3.17

-3.03

-3.45

-5.91

-22.73

-14.29

-14.29

7

C6H4O2 p-Benzoquinone

-29.30

0.93

1.65

-3.72

-2.33

4.13

-3.65

-3.65

15

C6H6O2 1,2-Benzenediol

-65.68

5.18

7.42

0.30

2.36

2.75

-7.07

-7.07

7

C6H6O2 Hydroquinone

-66.20

1.00

2.49

-1.73

0.13

0.45

-7.83

-7.83

7

C6H6O2 Resorcinol

-68.04

-0.37

-0.28

-1.78

0.69

1.15

-7.01

-7.01

7

C6H8O2 1,3-Cyclohexanedione

-80.21

-9.64

-10.17

-8.55

-7.42

-6.42

-3.44

-3.44

7

C6H8O2 1,4-Cyclohexanedione

-79.49

-9.48

-9.33

-9.23

-8.50

-7.24

-5.14

-5.14

7

C6H10O2 2,4-Hexanedione

-105.10

4.89

6.93

9.10

9.20

13.37

16.46

16.46

7

C6H10O2 2-Oxepanone

-94.70

0.49

-0.55

0.21

1.64

-4.18

0.30

0.30

7

C6H10O2 3-Methyl-2,4-pentandione

-102.50

2.22

4.63

5.61

7.52

13.45

18.48

18.48

7

C6H10O2 Ethyl-(E)-2-butenoate

-89.80

0.62

0.37

5.09

6.74

3.36

6.00

6.00

7

C6H12O2 1,1-Dimethoxy-2-butene

-72.40

-4.72

-7.39

-3.21

-4.76

-13.23

-7.12

-7.12

7

C6H12O2 4-Hydroxy-4-methylpentan-2-one

-116.20

-2.24

-1.59

1.28

6.92

6.65

19.90

19.90

7

C6H12O2 5,5-Dimethyl-1,3-dioxane

-100.67

1.56

-3.22

-3.33

1.43

-9.37

6.96

6.96

7

C6H12O2 cis-2,4-Dimethyl-1,3-dioxane

-102.30

-1.52

-5.07

-0.97

4.92

-6.37

1.54

1.54

7

C6H12O2 Ethyl butanoate

-115.90

1.76

2.11

5.58

7.21

0.67

7.77

7.77

7

C6H12O2 Hexanoic acid

-122.50

0.38

2.09

0.94

-0.17

-7.20

2.74

2.74

7

C6H12O2 Methyl 2-methylbutanoate

-117.70

6.40

6.59

7.83

9.45

4.87

13.73

13.73

7

C6H12O2 Methyl 2,2-dimethyl-propanoate

-118.16

5.68

5.75

4.57

10.69

9.37

21.87

21.87

7

C6H12O2 Methyl 3-methylbutanoate

-119.00

6.69

5.91

8.18

9.95

5.10

15.00

15.00

7

C6H12O2 Methyl pentanoate

-112.70

1.27

1.22

3.24

3.42

-3.55

5.15

5.15

7

C6H12O2 t-Butyl acetate

-123.40

2.07

0.37

6.83

15.22

16.28

26.84

26.84

7

C6H12O2 trans 4,5-Dimethyl-1,3-dioxane

-98.20

-2.47

-6.82

-4.05

-0.32

-12.64

0.22

0.22

7

C6H14O2 1,1-Diethoxy ethane

-108.41

-4.28

-7.68

-0.23

2.49

-9.22

2.71

2.71

7

C6H14O2 1,1-Dimethoxy-butane

-101.70

-0.88

-3.95

-0.40

-2.44

-13.96

-1.81

-1.81

7

C6H14O2 1,2-Diethoxy ethane

-97.57

-1.14

-2.43

3.17

1.34

-13.14

-6.57

-6.57

7

C6H14O2 1,6-Hexanediol

-109.80

-4.24

-4.09

-4.36

-7.24

-25.51

-14.90

-14.90

7

C6H14O2 2,3-Dimethyl-2,3-butanediol

-129.20

0.85

0.80

-0.34

10.44

8.26

30.00

30.00

7

BC6H7O2 Dihydoxyphenylborane

-130.40

3.60

1.30

-

-7.60

-

-8.62

-8.62

9

C7H6O2 3-(2-Furanyl)-2-propenal

-25.30

3.49

3.50

1.88

2.12

12.41

-2.52

-2.52

7

C7H6O2 Benzoic acid

-70.10

4.03

5.38

1.85

3.84

2.04

4.25

4.25

15

C7H6O2 Phenyl formate

-51.55

5.61

5.97

2.91

0.22

4.26

1.46

1.46

7

C7H6O2 Tropolone

-37.20

5.89

6.31

3.89

7.27

8.34

-2.93

-2.93

7

C7H8O2 3-Methyl-1,2-benzenediol

-71.53

2.41

4.33

-2.48

-0.94

2.52

-5.72

-5.72

7

C7H8O2 4-Methyl 1,2-Benzenediol

-71.32

1.33

3.16

-3.36

-1.25

0.85

-9.06

-9.06

7

C7H10O2 Ethyl 2-methylene-3-butenoate

-69.20

6.77

7.70

9.37

14.82

11.27

11.56

11.56

7

C7H10O2 Ethyl 2-pentynoate

-59.80

12.83

10.87

8.34

9.69

9.31

3.58

3.58

7

C7H10O2 Ethyl 3-pentynoate

-56.80

4.40

2.69

1.41

3.58

1.09

-1.45

-1.45

7

C7H10O2 Ethyl 4-pentynoate

-55.70

7.05

4.88

1.71

6.59

2.65

8.63

8.63

7

C7H12O2 3,5-Heptanedione

-104.90

0.79

3.57

4.31

5.07

7.30

11.41

11.41

7

C7H12O2 3-Ethyl-2,4-pentanedione

-105.10

-0.48

2.01

3.45

5.20

9.78

17.34

17.34

7

C7H12O2 5-Methyl-2,4-hexanedione

-108.20

2.46

4.87

6.28

8.01

12.41

17.26

17.26

7

C7H12O2 Butyl 2-propenoate

-89.70

1.59

2.10

4.45

6.80

0.21

6.33

6.33

7

C7H12O2 Ethyl (Z)-2-pentenoate

-94.30

0.54

0.46

4.97

6.57

1.65

5.87

5.87

7

C7H12O2 Ethyl (Z)-3-pentenoate

-92.60

-2.63

-2.59

3.16

4.08

-1.03

3.04

3.04

7

C7H12O2 Ethyl 4-pentenoate

-92.10

1.14

1.07

6.07

8.96

1.73

9.31

9.31

7

C7H12O2 Ethyl trans-2-pentenoate

-94.20

0.44

0.36

4.87

6.47

1.55

5.77

5.77

7

C7H12O2 Heptanolactone

-98.30

3.60

-0.92

3.58

1.07

-4.53

5.93

5.93

7

C7H12O2 Isopropyl 2-butenoate

-98.20

0.38

-0.31

5.60

9.77

7.81

12.81

12.81

7

C7H12O2 Propyl (E)-2-butenoate

-94.40

0.10

-0.01

4.63

6.10

1.19

5.86

5.86

7

C7H14O2 (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane

-106.80

-4.94

-8.23

-3.49

4.40

-5.82

3.36

3.36

7

C7H14O2 1,1-Dimethoxycyclopentane

-95.00

-4.58

-9.28

-6.77

-6.55

-13.94

-2.34

-2.34

7

C7H14O2 1,1-Dimethylpropyl acetate

-128.80

3.39

2.05

9.71

16.63

16.77

31.43

31.43

7

C7H14O2 Ethyl 2-methylbutanoate

-123.35

3.71

4.13

6.79

9.82

4.64

14.86

14.86

7

C7H14O2 Ethyl 3-methylbutanoate

-126.00

5.29

4.78

8.50

11.57

6.22

17.56

17.56

7

C7H14O2 Ethyl pentanoate

-121.20

2.07

2.51

5.92

7.13

-0.85

8.36

8.36

7

C7H14O2 Methyl 3,3-dimethylbutanoate

-122.30

3.77

1.69

3.86

8.62

6.15

22.62

22.62

7

C7H14O2 Methyl hexanoate

-118.00

1.41

1.51

3.54

3.29

-5.11

5.73

5.73

7

C7H16O2 1,3-Diethoxypropane

-104.30

0.33

-0.97

5.04

2.67

-13.34

-3.95

-3.95

7

C7H16O2 1,7-Heptanediol

-114.10

-4.94

-4.71

-5.00

-8.32

-28.02

-15.28

-15.28

7

C8H8O2 m-Methylbenzoic acid

-78.37

2.60

3.90

0.81

2.75

2.69

4.94

4.94

7

C8H8O2 Methyl benzoate

-66.84

6.12

6.11

5.81

8.83

5.53

8.71

8.71

7

C8H8O2 o-Methylbenzoic acid

-76.63

1.50

2.26

0.16

4.43

2.88

3.25

3.25

7

C8H8O2 p-Methylbenzoic acid

-78.97

2.51

3.22

1.00

3.11

3.02

5.32

5.32

7

C9H10O2 1,3-Dioxolane-2-phenyl

-49.07

-6.61

-9.78

-10.06

-4.74

-13.89

-12.25

-12.25

7

C9H10O2 2,3-Dimethylbenzoic acid

-82.65

-0.63

-0.07

-2.07

0.28

3.64

5.24

5.24

7

C9H10O2 2,4-Dimethylbenzoic acid

-84.85

-1.55

-1.69

-1.14

2.52

2.60

8.95

8.95

7

C9H10O2 2,5-Dimethylbenzoic acid

-83.91

-1.43

-0.57

-1.61

1.81

1.88

8.09

8.09

7

C9H10O2 2,6-Dimethylbenzoic acid

-81.64

-2.72

-2.52

-3.59

-0.08

2.36

3.39

3.39

7

C9H10O2 2-Ethylbenzoic acid

-81.43

2.04

3.57

1.33

3.19

3.19

3.93

3.93

7

C9H10O2 3,4-Dimethylbenzoic acid

-86.62

1.37

2.65

-0.30

2.15

3.67

7.89

7.89

7

C9H10O2 3,5-Dimethylbenzoic acid

-87.12

1.57

2.62

0.22

2.15

3.85

6.19

6.19

7

C9H10O2 3-Ethylbenzoic acid

-82.89

2.27

4.22

0.77

2.58

1.42

2.62

2.62

7

C9H10O2 4-Ethylbenzoic acid

-84.99

3.81

5.33

2.57

4.52

3.30

6.49

6.49

7

C9H10O2 Methyl 4-methylbenzoate

-74.71

3.70

3.06

4.00

7.12

5.54

8.78

8.78

7

C10H8O2 1,2-Naphthalenediol

-47.92

1.83

2.95

-3.93

0.31

1.14

-6.88

-6.88

7

C10H8O2 1,3-Naphthalenediol

-50.48

-1.03

-1.57

-4.05

1.75

2.77

-6.08

-6.08

7

C10H8O2 1,4-Naphthalenediol

-47.08

-1.06

0.33

-4.88

1.19

1.25

-6.91

-6.91

7

C10H8O2 2,3-Naphthalenediol

-46.08

1.74

2.82

-4.95

-0.36

1.37

-9.73

-9.73

7

C10H10O2 1-Phenyl-1,3-butanedione

-58.34

-1.37

0.76

0.52

2.29

7.59

6.98

6.98

7

C10H12O2 2,3,4-Trimethylbenzoic acid

-90.18

-1.33

-1.01

-1.31

1.90

5.23

9.32

9.32

7

C10H12O2 2,3,5-Trimethylbenzoic acid

-91.35

-2.08

-0.82

-2.93

-0.32

3.24

6.38

6.38

7

C10H12O2 2,3,6-Trimethylbenzoic acid

-88.72

-3.93

-3.22

-4.66

-0.73

3.13

6.69

6.69

7

C10H12O2 2,4,5-Trimethylbenzoic acid

-92.30

-2.60

-1.95

-2.54

1.39

3.06

6.11

6.11

7

C10H12O2 2,4,6-Trimethylbenzoic acid

-89.44

-5.54

-6.43

-5.77

-1.72

2.43

3.69

3.69

7

C10H12O2 2-Isopropyl benzoic acid

-85.85

1.13

2.55

0.00

3.13

3.32

8.29

8.29

7

C10H12O2 2-Methyl-2-phenyl-1,3-dioxolane

-62.60

-2.95

-5.04

-5.38

3.68

-1.17

0.30

0.30

7

C10H12O2 3,4,5-Trimethylbenzoic acid

-93.16

-0.26

1.46

-1.57

1.10

3.97

10.97

10.97

7

C10H12O2 3-Isopropyl benzoic acid

-89.75

3.77

5.68

1.65

4.83

4.38

8.97

8.97

7

C10H12O2 4-Isopropyl benzoic acid

-91.47

5.11

6.76

3.15

6.34

5.98

10.58

10.58

7

C10H14O2 2-Isopropyl-6-methyl-pyrocatechol

-90.61

-1.40

0.65

-4.90

-0.68

1.50

0.86

0.86

7

C10H18O2 Cyclohexyl butanoate

-130.40

2.42

0.89

4.00

9.14

-3.13

11.23

11.23

7

C10H20O2 Ethyl octanoate

-136.20

1.69

2.51

5.93

5.84

-6.42

9.20

9.20

7

C10H22O2 1,10-Decanediol

-125.00

-9.43

-8.92

-9.12

-13.76

-37.75

-18.58

-18.58

7

C11H8O2 1-Naphthoic acid

-53.33

5.56

5.49

3.85

7.66

6.07

11.43

11.43

7

C11H8O2 Isonaphthoic acid

-55.56

6.23

6.87

2.26

6.55

6.12

6.92

6.92

7

C11H14O2 2,3,4,5-Tetramethylbenzoic acid

-95.29

-4.68

-4.22

-5.90

-3.46

2.64

10.82

10.82

7

C11H14O2 2,3,4,6-Tetramethylbenzoic acid

-95.15

-5.79

-5.79

-7.07

-3.35

4.36

10.80

10.80

7

C11H14O2 2,3,5,6-Tetramethylbenzoic acid

-95.63

-3.87

-3.65

-5.28

-3.00

6.52

12.51

12.51

7

C11H14O2 p-tert-Butyl benzoic acid

-95.24

4.13

5.50

0.59

5.53

8.43

23.56

23.56

7

C11H20O2 Oxacyclododecan-2-one

-123.60

-3.96

-4.53

4.91

0.95

-14.05

11.73

11.73

7

C11H22O2 Ethyl nonanoate

-141.10

1.50

2.41

5.84

5.31

-8.38

9.37

9.37

7

C11H24O2 1,1-Dibutoxypropane

-132.10

-0.52

-2.00

4.07

2.51

-15.87

3.52

3.52

7

C12H16O2 5,5-Dimethyl-2-phenyl-1,3-dioxane

-74.40

1.22

-1.12

-2.92

6.54

-1.34

12.40

12.40

7

C12H16O2 Pentamethylbenzoic acid

-101.10

-5.26

-4.86

-7.52

-4.49

4.50

18.24

18.24

7

C12H22O2 2,2,6,6-Tetramethyl-3,5-heptanedione

-126.30

-6.07

-4.19

-5.79

2.20

10.41

36.34

36.34

7

C12H24O2 Ethyl decanoate

-146.30

1.59

2.61

6.05

5.07

-10.04

9.85

9.85

7

C13H8O2 Xanthone

-23.50

2.96

3.16

-0.88

7.32

16.54

1.12

1.12

7

C13H10O2 Phenyl benzoate

-34.00

5.22

6.95

4.96

12.33

14.16

6.95

6.95

7

C14H8O2 9,10-Anthroquinone

-18.10

4.90

7.19

-3.01

4.75

11.89

7.39

7.39

7

C14H8O2 9,10-Phenanthroquinone

-11.10

4.13

7.25

-5.65

-0.80

9.95

0.35

0.35

7

NO2 Nitrogen dioxide, cation

233.00

-21.16

-26.66

-16.05

-24.65

-11.92

7.60

7.60

20

NO2 Nitrogen dioxide

7.91

-13.38

-17.46

-19.66

-9.80

-24.53

-14.01

-14.01

5

NHO2 Nitrous acid, trans

-18.80

-4.81

0.42

-10.13

3.89

-20.65

-21.89

-21.89

5

CNH3O2 Methyl nitrite

-15.80

-3.39

-0.71

-6.07

6.64

-16.07

-20.91

-20.91

15

CNH3O2 Nitromethane

-17.90

0.71

1.59

5.48

1.91

7.91

21.17

21.17

15

C2NH5O2 Ethyl nitrite

-25.90

-1.25

1.32

-3.32

10.87

-12.90

-16.12

-16.12

7

C2NH5O2 Glycine

-93.70

0.46

0.48

-2.40

-2.32

-7.90

-2.03

-2.03

15

C2NH5O2 Methyl carbamate

-101.60

9.33

9.39

6.33

14.00

10.31

14.26

14.26

7

C2NH5O2 Nitroethane

-23.50

0.86

2.09

4.50

2.59

6.62

21.35

21.35

15

C3NH7O2 Alanine

-99.12

0.07

-0.24

-4.40

-2.02

-5.92

0.41

0.41

7

C3NH7O2 beta-Alanine

-101.00

3.36

3.58

1.80

1.76

-3.94

1.92

1.92

7

C3NH7O2 Isopropylnitrite

-31.90

-3.28

-0.88

-4.20

12.33

-10.58

-12.86

-12.86

7

C3NH7O2 N-Methylglycine

-87.77

-3.46

-2.95

-4.67

-8.68

-8.73

-6.29

-6.29

7

C3NH7O2 Propyl nitrite

-28.40

-3.19

-0.27

-4.41

9.56

-16.24

-18.60

-18.60

7

C3NH7O2 Urethane

-106.70

6.60

7.05

5.60

14.24

9.63

14.09

14.09

7

C4NH5O2 Methyl cyanoacetate

-58.15

-0.72

-0.08

2.57

5.03

-2.87

1.03

1.03

7

C4NH5O2 Succinimide

-89.75

-1.34

-2.05

-3.43

1.84

12.28

2.00

2.00

7

C4NH9O2 2-Nitrobutane

-39.10

4.77

5.16

7.03

7.12

10.81

28.90

28.90

26

C4NH9O2 2-Nitroisobutane

-42.20

6.52

6.15

5.80

9.84

18.06

38.50

38.50

44

C4NH9O2 4-Aminobutanoic acid

-105.00

2.65

2.87

1.18

0.58

-6.70

1.58

1.58

7

C4NH9O2 Isobutyl nitrite

-36.10

-1.53

0.84

-3.90

11.15

-13.51

-11.54

-11.54

7

C4NH9O2 n-Butyl nitrite

-34.80

-2.30

0.43

-4.44

9.07

-17.68

-16.83

-16.83

7

C4NH9O2 Sec-butyl nitrite

-36.50

-3.38

-0.68

-3.97

12.18

-12.24

-11.75

-11.75

7

C4NH9O2 t-Butyl nitrite

-41.00

-2.03

-0.79

-5.24

15.77

-4.91

-1.57

-1.57

7

C4NH11O2 Diethanolamine

-94.91

1.33

-0.68

-0.21

-5.03

-16.21

-8.47

-8.47

7

C5NH5O2 N-Methylmaleimide

-61.19

10.40

9.43

6.75

8.94

32.25

10.03

10.03

7

C5NH7O2 Glutarimide

-94.07

-5.63

-6.84

-7.29

-0.47

3.94

1.98

1.98

7

C5NH7O2 N-Methylsuccinimide

-93.10

1.67

1.33

2.05

4.91

20.76

7.00

7.00

7

C5NH9O2 Proline

-87.52

-4.65

-8.24

-10.16

-12.25

-10.53

-13.49

-13.49

7

C5NH11O2 5-Aminovaleric acid

-109.98

2.03

2.39

0.84

-0.09

-8.81

1.60

1.60

7

C5NH11O2 N,N-Dimethylglycine methyl ester

-88.53

1.28

-0.02

2.42

-1.85

3.76

6.64

6.64

7

C5NH11O2 tert-Pentyl nitrite

-45.80

-1.20

0.60

-3.82

17.14

-5.32

1.62

1.62

7

C5NH11O2 Valine

-108.20

-0.10

-0.62

-5.50

-0.59

-6.17

7.11

7.11

9

C5NH13O2 1,1-Dimethoxy-trimethylamine

-85.00

-3.05

-4.51

-0.90

-5.16

-1.35

0.51

0.51

7

C6NH5O2 Niacin

-52.94

-3.65

-1.32

-7.64

-6.05

-4.80

-5.89

-5.89

7

C6NH5O2 Nitrobenzene

15.40

2.78

3.11

2.84

-0.97

9.78

22.09

22.09

22

C6NH9O2 Ethyl 2-cyanopropionate

-74.60

1.40

2.52

5.62

11.38

3.30

9.93

9.93

7

C6NH13O2 Ethyl N,N-dimethylglycinate

-97.30

1.82

0.58

4.52

1.67

6.60

10.88

10.88

7

C6NH13O2 Hexanoic acid, 6-amino-

-115.30

0.40

0.43

-0.24

-1.52

-12.11

2.40

2.40

7

C6NH13O2 Isoleucine

-110.00

-2.28

-2.70

-5.72

-3.29

-9.41

6.76

6.76

9

C6NH13O2 Leucine

-113.10

-0.76

-1.14

-5.04

-2.86

-8.85

6.36

6.36

9

C6NH13O2 Methyl N,N-dimethylalaninate

-94.30

0.09

-1.44

0.69

-0.90

5.78

12.63

12.63

7

C6NH15O2 N,N-Dimethylacetamide dimethyl acetal

-92.50

-3.79

-5.59

-2.79

-1.67

7.25

14.05

14.05

7

C7NH7O2 m-Aminobenzoic acid

-69.15

2.27

3.33

-5.31

5.11

0.77

8.38

8.38

7

C7NH7O2 o-Aminobenzoic acid

-70.80

-0.34

0.20

-5.00

6.48

0.31

4.80

4.80

7

C7NH7O2 p-Aminobenzoic acid

-70.24

-0.23

0.02

-7.21

4.45

-0.63

7.02

7.02

7

C7NH7O2 p-Nitrotoluene

7.38

0.17

-0.19

0.99

-2.80

9.75

22.33

22.33

7

C7NH7O2 Phenylnitromethane

7.34

7.07

6.60

5.59

9.10

12.23

21.62

21.62

7

C7NH15O2 Methyl N,N-,a,a-tetramethylglycinate

-108.10

10.25

8.87

8.63

11.88

20.85

35.04

35.04

7

C8NH9O2 2,6-Dimethylnitrobenzene

2.10

-1.62

-3.07

2.87

2.51

11.26

33.62

33.62

7

C8NH9O2 2-Amino-2-phenylacetic acid

-67.00

2.15

1.60

-2.72

0.12

-2.60

3.17

3.17

7

C8NH9O2 2-Nitro-m-xylene

2.10

-2.30

-3.46

-0.73

-1.94

10.90

22.59

22.59

7

C8NH9O2 N-Phenylglycine

-64.20

-1.36

-1.84

-4.12

-4.57

-3.11

1.54

1.54

7

C8NH17O2 8-Aminocaprylic acid

-125.00

1.78

2.36

0.90

-1.34

-14.41

2.50

2.50

7

C9NH7O2 2-Methyl-1H-isoindole-1,3(2H)-dione

-55.90

12.33

10.97

6.69

10.30

34.72

9.92

9.92

7

C9NH11O2 Nitromesitylene

-6.41

-4.44

-6.53

-1.94

-3.04

11.50

23.63

23.63

7

C9NH11O2 Phenylalanine

-69.30

-2.75

-3.11

-6.40

-3.61

-8.11

0.41

0.41

9

C9NH16O2 2,2,6,6-Tetramethyl-4-oxo-1-piperidinyloxy

-51.50

-15.21

-21.51

-21.89

-5.04

6.42

23.62

23.62

7

C9NH17O2 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinone

-71.20

-10.34

-13.99

-11.90

0.85

13.55

30.47

30.47

7

C9NH18O2 4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxy

-69.60

-8.71

-15.45

-15.54

1.28

4.83

27.41

27.41

7

C9NH19O2 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinol

-82.50

-9.67

-13.81

-11.96

1.23

5.91

28.20

28.20

7

C10NH7O2 1-Nitroso-2-naphthalenol

8.60

0.86

4.51

-6.74

3.05

-4.79

-9.05

-9.05

7

C10NH7O2 1-Nitroso-4-naphthalenol

17.80

-5.19

-0.35

-15.45

-4.22

-12.19

-18.81

-18.81

35

C10NH7O2 2-Nitroso-1-naphthalenol

8.90

-0.25

4.06

-7.15

2.62

-5.59

-9.97

-9.97

35

C10NH13O2 N,N-Dimethyl 4-methoxybenzamide

-53.70

-6.25

-5.22

-3.00

-1.56

10.37

4.69

4.69

7

C10NH15O2 1-Nitroadamantane

-45.70

9.03

3.28

-5.73

7.78

6.80

41.07

41.07

7

C10NH15O2 2-Nitroadamantane

-43.00

7.84

2.30

-4.72

6.93

2.48

39.17

39.17

7

C13NH11O2 Phenol, 2-[(phenylimino)methyl]-, N-oxide

12.90

-1.67

2.49

5.31

8.82

23.89

25.23

25.23

7

C14NH13O2 Benzenamine, N-[(4-methoxyphenyl)methylene]-, N

26.20

-4.45

-4.77

1.43

4.16

15.97

19.59

19.59

7

C15NH17O2 N-(3-Phenoxy-2-hydroxypropyl)aniline

-44.10

5.51

4.99

7.30

11.44

6.66

16.47

16.47

7

C2N2H4O2 Oxalamide

-92.52

5.34

10.07

-2.60

14.08

10.49

19.22

19.22

7

C2N2H6O2 N-Nitrodimethylamine

-3.20

-2.63

-4.58

6.74

4.40

24.82

25.47

25.47

22

C3N2H6O2 Acetyl-urea

-105.60

4.62

6.76

3.76

15.59

24.65

23.64

23.64

7

C3N2H6O2 Propanediamide

-99.52

0.06

2.48

-3.92

12.75

8.28

17.96

17.96

7

C4N2H4O2 Pyrazine-1,4-dioxide

36.30

-3.56

-3.29

3.67

3.04

25.46

35.40

35.40

7

C4N2H4O2 Uracil

-72.43

-1.75

-3.16

-7.51

4.70

18.47

7.62

7.62

7

C5N2H6O2 Thymine

-78.56

-3.95

-4.37

-10.46

2.12

17.32

5.88

5.88

7

C6N2H6O2 m-Nitroaniline

14.90

1.71

1.54

-3.38

-2.48

8.99

21.50

21.50

7

C6N2H6O2 p-Nitroaniline

13.20

-0.25

-1.13

-4.93

0.07

8.32

25.96

25.96

7

C6N2H14O2 Lysine

-102.50

-4.70

-6.27

-9.12

-7.88

-19.57

-1.94

-1.94

9

C8N2H8O2 Isophthalamide

-70.30

6.19

9.30

-3.61

14.61

15.96

16.99

16.99

7

C8N2H8O2 Teraphthalamide

-69.70

6.19

9.20

-3.70

14.16

15.88

16.55

16.55

7

C8N2H10O2 N,N-Dimethyl-m-nitroaniline

17.40

0.50

0.78

1.48

-6.56

16.68

26.08

26.08

7

C8N2H10O2 N,N-Dimethyl-p-nitroaniline

16.10

-1.17

-1.98

0.53

-3.51

15.59

31.05

31.05

7

C11N2H12O2 Tryptophan

-51.60

-0.59

-3.60

-9.53

-1.76

8.28

3.35

3.35

9

C2N3H5O2 Imidodicarbonic diamide

-104.40

5.34

9.22

0.89

18.01

25.87

27.26

27.26

7

C6N3H9O2 Histidine

-63.50

3.98

1.73

-7.90

0.15

14.73

3.04

3.04

9

C6N4H14O2 Argenine

-84.30

-5.30

2.97

-3.77

-0.45

0.37

7.58

7.58

9

O3 Ozone

34.10

0.43

9.38

8.14

16.97

3.59

14.38

14.38

5

LiH5O3 LiOH.2H2O

-186.00

-16.38

-10.87

-

6.76

-31.06

-28.59

-39.99

9

LiH6O3 Li(+)(H2O)3

-68.20

-7.68

-2.82

-

8.07

-35.12

-45.63

-55.47

9

Be3O3 Be3O3

-251.90

5.04

8.57

-

-5.13

-8.06

70.54

70.54

5

BH3O3 Trihydroxyborane

-237.16

11.51

8.96

-

0.09

-

0.83

0.83

7

B2O3 B2O3

-201.50

-16.59

-2.58

-

-9.54

-

2.59

2.59

8

B2H2O3 B2O3H2

-166.80

10.46

12.12

-

-8.64

-

23.88

23.88

9

B3H3O3 B3O3H3

-288.80

1.99

-3.51

-

-6.41

-

17.21

17.21

8

C3H6O3 1,3,5-Trioxane

-111.32

-7.17

-12.97

-10.52

-8.09

-29.86

-19.00

-19.00

7

C3H6O3 Methyl hydroxyacetate

-133.10

1.10

1.71

2.06

0.88

-7.84

-1.83

-1.83

7

C3H8O3 Glycerol

-138.10

-5.29

-5.23

-6.41

-5.24

-23.69

-12.66

-12.66

7

BC3H9O3 Trimethoxyborane

-214.90

4.75

0.76

-

1.81

-

4.36

4.36

8

C4H2O3 Maleic anhydride

-95.20

12.77

10.84

6.71

5.05

18.77

6.64

6.64

15

C4H6O3 Acetic anhydride

-137.10

-3.12

-1.51

-0.23

2.05

5.38

4.39

4.39

15

C4H10O3 Trimethoxymethane

-127.10

-2.57

-9.12

-7.38

-4.70

-23.90

-8.87

-8.87

7

C6H14O3 2,5,8-Trioxanonane

-124.60

0.01

-3.61

2.94

-1.27

-21.11

-10.87

-10.87

7

BC6H15O3 Triethoxyborane

-239.50

5.33

2.19

-

10.06

-

14.89

14.89

8

C7H6O3 m-Salicylic acid

-112.10

1.93

3.74

-1.30

1.17

0.46

-0.91

-0.91

7

C7H6O3 o-Salicylic acid

-118.50

3.62

5.09

2.67

5.54

5.62

4.33

4.33

7

C7H6O3 p-Salicylic acid

-117.70

5.27

6.25

2.56

5.65

4.67

3.11

3.11

7

C7H14O3 2,3-Butanediol, 2,3-dimethyl-, monoformate

-161.70

5.95

4.80

4.95

12.29

13.94

39.87

39.87

7

C10H14O3 Trimethoxymethyl benzene

-103.60

1.17

-1.36

-6.07

6.57

-6.04

5.37

5.37

7

C10H22O3 1-tert-Butoxy-3-propoxy-2-propanol

-169.20

-1.59

-3.72

3.46

8.34

-6.48

17.44

17.44

7

C11H24O3 1-Butoxy-3-tert-butyl-2-propanol

-172.80

-1.81

-3.90

2.94

7.68

-9.30

15.53

15.53

7

C14H10O3 Benzoic acid, anhydride

-76.30

8.47

12.13

5.83

13.61

15.48

10.00

10.00

7

NO3 Nitrate radical

17.00

10.50

10.36

27.73

6.47

21.54

35.07

35.07

5

NO3 Nitrate anion

-74.70

-6.83

-15.55

-6.30

-18.65

-14.21

7.62

7.62

3

NHO3 Nitric acid

-32.10

-2.18

-4.97

-0.54

-5.96

-5.43

14.50

14.50

5

CNH3O3 Methyl nitrate

-29.11

-2.33

-7.74

0.68

-3.37

-2.29

16.61

16.61

15

C2NH3O3 Oxamic acid

-132.00

7.01

11.38

-0.86

6.21

5.08

7.82

7.82

7

C2NH5O3 Ethyl nitrate

-36.83

-1.97

-7.03

2.88

0.37

-0.53

18.85

18.85

15

C3NH7O3 Serine

-133.50

-2.72

-3.84

-8.28

-7.17

-16.96

-7.83

-7.83

9

C4NH3O3 2-Nitrofuran

-6.90

3.51

2.57

1.90

-3.58

21.53

14.69

14.69

7

C4NH9O3 Threonine

-140.50

-1.87

-2.24

-6.90

-3.14

-12.36

-1.50

-1.50

9

C6NH5O3 m-Nitrophenol

-25.22

0.00

0.97

-1.17

-4.45

7.67

13.75

13.75

7

C6NH5O3 o-Nitrophenol

-30.78

-0.20

-0.37

1.93

-2.58

10.47

22.92

22.92

7

C6NH5O3 p-Nitrophenol

-27.41

-0.69

-0.77

-1.11

-4.40

7.72

16.13

16.13

7

C9NH11O3 Tyrosine

-111.60

-5.18

-5.36

-10.01

-6.43

-10.04

-5.44

-5.44

9

N2O3 Dinitrogen trioxide

19.80

-0.15

9.50

-5.51

3.86

1.98

-6.18

-6.18

5

C4N2H4O3 Barbituric acid

-121.80

-9.45

-10.40

-13.14

-2.30

13.86

2.96

2.96

7

C4N2H8O3 Asparagine

-137.80

-3.85

-3.31

-10.00

1.02

-5.45

7.32

7.32

9

C4N2H8O3 GLY-GLY

-136.40

1.57

2.14

-1.04

2.58

-0.76

7.29

7.29

9

C5N2H10O3 Glutamine

-142.40

-3.02

-2.78

-9.30

0.88

-6.29

8.62

8.62

9

C6N2H12O3 ALA-ALA

-152.40

3.97

4.00

-0.22

8.37

9.12

18.12

18.12

9

C9N2H6O3 8-Hydroxy-5-nitroquinoline

-0.41

-0.32

-0.52

-3.72

-4.24

13.24

12.03

12.03

7

C10N2H16O3 PRO-PRO

-131.40

-4.76

-9.47

-11.97

-11.00

1.31

-4.69

-4.69

9

C10N2H20O3 VAL-VAL

-160.60

-9.38

-8.53

-13.12

-0.71

-3.51

21.28

21.28

9

C12N2H24O3 ILE-ILE

-176.50

-2.41

-1.64

-5.13

4.55

0.89

31.72

31.72

9

C12N2H24O3 LEU-LEU

-177.10

-3.72

-3.00

-6.49

1.31

-0.96

26.78

26.78

9

C3N3H3O3 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione

-134.81

3.30

3.88

-4.07

10.24

37.76

15.77

15.77

7

C6N3H9O3 1,3,5-Trimethyl-s-triazine-2,4,6-trione

-141.10

8.42

12.01

10.99

20.07

63.50

39.47

39.47

7

C6N3H9O3 2,4,6-Trimethoxy-s-triazine

-70.10

-3.17

1.11

0.90

-11.19

27.27

-29.91

-29.91

7

LiH8O4 Li(+)(H2O)4

-142.20

-1.95

4.80

-

13.95

-34.92

-52.46

-65.41

9

LiH8O4 Li(I)(H2O)4(+) (BADTUV10)

-142.50

-1.67

5.07

-

14.24

-34.56

-52.22

-65.17

9

B2H4O4 Tetrahydroxydiborane

-292.80

12.99

11.64

-

-20.18

-

-15.10

-15.10

9

C2H2O4 Oxalic acid

-175.00

15.45

18.75

7.53

0.41

5.23

4.40

4.40

15

C2H6O4 Dioxybismethanol

-124.50

4.53

5.73

-0.72

-3.71

-14.81

-4.69

-4.69

7

C4H4O4 1,4-Dioxan-2,5-dione

-146.30

-0.99

-3.29

-5.30

-10.19

-6.07

-8.13

-8.13

7

C4H6O4 Dimethyl oxalate

-169.52

11.19

12.22

9.30

7.50

7.19

5.42

5.42

7

C4H8O4 1,3,5,7-Tetroxane

-148.24

-7.20

-19.43

-12.60

-14.74

-40.42

-20.24

-20.24

7

C5H8O4 Dimethyl malonate

-176.35

1.61

-0.46

4.26

5.18

-0.21

5.93

5.93

7

C5H8O4 Ethylmalonic acid

-203.10

7.68

10.48

5.34

8.44

4.12

12.90

12.90

7

C5H8O4 Methylene diacetate

-186.58

-0.24

-2.29

2.80

5.90

-0.49

8.63

8.63

7

C5H12O4 Tetramethoxymethane

-173.80

3.13

-5.30

-13.54

-4.41

-25.35

-7.46

-7.46

7

C6H10O4 1,1-Diacetoxyethane

-194.20

-2.00

-2.47

3.39

7.79

5.63

13.75

13.75

7

C6H10O4 Dimethyl methylmalonate

-183.69

3.54

3.50

4.82

9.31

3.88

11.55

11.55

7

C7H12O4 2,2-Diacetoxypropane

-199.30

-1.67

-5.09

3.72

10.52

14.93

28.26

28.26

7

C7H12O4 Diethyl malonate

-190.10

-0.36

-1.44

6.23

9.16

1.74

8.97

8.97

7

C7H12O4 Dimethyl dimethylmalonate

-191.86

6.94

7.53

6.83

15.26

11.45

25.22

25.22

7

C7H16O4 3,5,7,9-Tetraoxyundecane

-177.10

-1.65

-12.20

0.14

-6.38

-29.58

-10.06

-10.06

7

C8H16O4 12-Crown-4

-150.80

-12.06

-20.88

-2.24

-6.61

-34.37

-15.31

-15.31

7

C10H6O4 5,8-Dihydroxy-1,4-naphthalenedione

-119.30

-1.03

2.43

-2.57

1.92

13.30

7.89

7.89

7

C10H10O4 Dimethyl isophthalate

-150.40

6.48

5.67

6.04

11.62

6.68

13.83

13.83

7

C10H10O4 Dimethyl phthalate

-144.90

4.29

5.02

2.73

8.98

7.31

6.58

6.58

7

C10H22O4 1-(tert-Butyldioxy)-3-propoxy-2-propanol

-157.00

1.20

5.41

8.47

11.01

6.38

27.42

27.42

7

BeC10H14O4 Be(II)O4 (ACACBE02)

-275.20

-22.38

-1.42

-

-60.68

-53.51

15.17

15.17

9

C11H12O4 Benzal diacetate

-167.30

6.59

6.91

10.32

16.75

15.27

21.36

21.36

7

C11H24O4 1-Butoxy-1-tert-butyldioxy-2-propanol

-161.30

-4.16

0.57

-0.98

7.15

1.42

22.29

22.29

7

C12H14O4 1,1-Ethanediol, 2-phenyl-, diacetate

-167.30

-1.99

-2.10

3.77

9.37

5.82

16.39

16.39

7

C12H14O4 Benzyl diacetate

-161.77

-7.60

-7.65

-2.04

3.79

-0.29

10.69

10.69

7

BeC12H8O4 Be(II)O4(2-) (YAMBOD)

-211.10

-26.42

-1.75

-

-71.88

-61.68

-1.64

-1.64

9

C14H6O4 1,4,9,10-Anthracenetetrone

-49.95

-4.28

-0.07

-19.95

-11.19

8.27

-12.22

-12.22

7

C14H8O4 1,4-Dihydroxy-9,10-anthracenedione

-112.60

-0.08

4.13

-3.59

4.59

17.01

13.89

13.89

7

C14H10O4 Diphenyl oxalate

-104.50

11.86

17.34

8.82

15.19

25.53

7.29

7.29

7

C14H12O4 Dimethyl naphthalene-2,6-dicarboxylate

-132.70

5.82

4.31

3.43

11.12

7.56

8.52

8.52

7

Li2C16H26O4 Li(I)2(Cp)2O4 (DANPOX)

-173.80

-10.23

4.06

-

65.35

75.68

-430.50

36.96

9

C18H30O4 p-Diacetylbenzene diethyl ketal

-189.70

-3.01

-5.08

5.13

21.98

10.52

38.54

38.54

7

C4NH7O4 Aspartic acid

-185.90

-0.38

-0.38

-4.61

-1.43

-8.97

3.40

3.40

9

C5NH9O4 Glutamic acid

-189.70

-2.51

-2.90

-6.09

-3.14

-12.00

2.62

2.62

9

C6NH5O4 4-Nitrocatechol

-69.31

-0.02

1.62

-2.91

-5.28

6.42

11.53

11.53

7

C7NH5O4 p-Nitrobenzoic acid

-68.70

0.09

1.83

-1.74

-4.24

6.55

21.58

21.58

7

N2O4 Dinitrogen tetroxide

2.17

4.93

7.30

2.11

6.08

22.82

27.69

27.69

5

CN2H2O4 Dinitromethane

-13.30

5.08

5.96

8.82

1.26

16.10

41.12

41.12

45

C6N2H4O4 m-Dinitrobenzene

11.30

5.95

5.99

6.17

-2.23

21.67

47.24

47.24

15

C6N2H4O4 o-Dinitrobenzene

20.20

-2.95

-2.91

-2.73

-11.13

12.77

38.34

38.34

46

C6N2H4O4 p-Dinitrobenzene

13.30

4.01

4.83

4.53

-3.32

19.83

45.34

45.34

46

C7N2H6O4 2,4-Dinitrotoluene

7.93

0.84

-1.29

0.59

-4.49

18.10

40.83

40.83

7

C7N2H6O4 Dinitrophenylmethane

8.30

11.61

12.74

10.06

8.76

24.35

47.87

47.87

7

C22N2H20O4 N,N'-Bis(m-methoxyphenyl) terephthalamide

-81.30

-5.67

-9.30

-6.02

12.28

24.54

19.42

19.42

7

C22N2H20O4 N,N'-Bis(o-methoxyphenyl) terephthalamide

-74.20

-8.72

-9.17

-13.00

7.28

16.22

6.17

6.17

7

C22N2H20O4 N,N'-Bis(p-methoxyphenyl) terephthalamide

-76.60

-6.23

-8.25

-11.66

5.78

19.28

9.08

9.08

7

CN3H3O4 Methyldinitramine

10.30

1.17

-3.54

14.00

4.81

49.36

42.71

42.71

7

LiCH5O5 LiHCO3.2H2O

-306.80

-1.04

1.17

-

19.15

-28.93

-11.78

-20.29

9

C3H4O5 Tartronic acid

-227.50

7.42

11.88

1.06

2.55

-3.44

0.97

0.97

7

C5H10O5 1,3,5,7,9-pentaoxecane

-186.38

-12.75

-29.73

-17.74

-17.61

-54.62

-22.68

-22.68

7

C8H18O5 3,5,7,9,11-Pentaoxa-tridecane

-216.52

-8.24

-22.52

-8.80

-11.53

-44.95

-14.16

-14.16

7

C10H20O5 15-Crown-5

-191.10

-17.11

-25.94

-1.12

-8.97

-43.84

-17.57

-17.57

7

LiNH4O5 LiNO3.2H2O

-206.30

3.73

1.17

-

16.37

-33.48

-4.84

-23.51

9

N2O5 Dinitrogen pentoxide

2.70

-7.46

-15.06

-2.20

-21.83

2.94

31.36

31.36

5

C6N2H12O5 SER-SER

-211.60

-15.17

-15.35

-20.58

-11.12

-25.92

-9.37

-9.37

9

C8N2H16O5 THR-THR

-230.20

-11.90

-12.42

-14.85

-3.12

-12.31

12.61

12.61

9

LiH11O6 Li(+)(H2O)5.OH

-375.70

-38.43

-16.97

-

17.45

-61.26

-27.79

-42.60

9

LiH12O6 Li(+)(H2O)6

-252.90

-28.52

-12.62

-

4.23

-87.26

-60.24

-78.68

9

B3H3O6 B3O3(OH)3

-521.90

9.04

3.71

-

-6.06

-

20.17

20.17

9

BC6H9O6 Tri-acetyl borate

-348.30

-9.32

-2.29

-

7.57

-

22.09

22.09

9

C7H10O6 Trimethyl methanetricarboxylate

-252.08

2.13

0.83

2.90

7.45

2.54

9.44

9.44

7

C10H16O6 Triethyl methanetricarboxylate

-280.37

6.56

6.64

13.45

21.22

13.09

21.74

21.74

7

C11H18O6 Triethyl 1,1,1-ethanetricarboxylate

-286.19

5.82

9.15

11.10

25.69

18.67

33.18

33.18

7

LiC12H30O6 Li(I)O6(+) (COLGEP)

-213.00

9.52

6.13

-

64.99

-7.37

1.11

39.34

9

LiC12H30O6 Li(I)O6(+) (LOLNOP01)

-213.10

9.63

6.23

-

65.09

-7.27

20.09

39.43

9

LiC6NH10O6 Li(I)O4 (FECWIT)

-252.80

-1.24

1.62

-

19.29

-18.08

-11.54

-22.02

9

CN3HO6 Trinitromethane

-3.20

11.02

12.52

9.60

-1.61

28.06

61.78

61.78

47

C2N3H3O6 1,1,1-Trinitroethane

-12.40

11.59

14.24

6.44

2.29

33.34

68.69

68.69

45

C7N3H5O6 2,4,6-Trinitrotoluene

12.90

-2.13

-3.87

-0.29

-9.75

28.11

63.29

63.29

15

C9NH9O7 2-(Diacetoxymethyl)-5-nitrofuran

-184.40

0.78

2.32

3.41

2.35

29.16

23.00

23.00

7

C8N2H11O7 ASP-ASP

-269.00

-11.10

-7.96

-13.12

-9.36

-8.63

6.98

6.98

9

C7N3H5O7 2,4,6-Trinitroanisole

-5.80

-10.06

-12.47

-6.72

-17.61

18.16

45.52

45.52

15

C8N3H7O7 2,4,6-Trinitrophenetole

-20.10

-4.62

-6.87

0.91

-10.10

27.82

56.72

56.72

15

BeC6H4O8 Be(II)O4(2-) (MALBEK)

-491.00

-24.13

-12.00

-

-78.06

-81.28

19.99

19.99

9

C18H22O8 Tetraethylpyromellitate

-353.00

16.67

19.28

21.95

37.67

35.44

38.83

38.83

7

C22H30O8 Tetrapropyl 1,2,4,5-benzene tetracarboxylate

-370.00

12.02

19.77

21.64

36.21

26.22

33.60

33.60

7

BeC10N2H12O8 Beryllium (EDTA)

-444.50

-11.58

-16.75

-

-64.14

-64.26

55.14

55.14

9

CN4O8 Tetranitromethane

18.50

9.81

15.15

-0.44

-12.23

34.40

76.32

76.32

45

C3N3H5O9 Glycerol trinitrate

-64.70

-17.71

-34.69

-5.31

-13.39

-9.26

57.93

57.93

15

C5N4H8O12 Pentaerythritol tetranitrate

-92.50

-17.07

-39.07

0.43

-3.52

-3.15

93.81

93.81

15

C2N6O12 Hexanitroethane

42.80

4.45

15.20

-12.62

-14.84

42.99

121.87

121.87

7

C4N7H5O12 Bis(2,2,2-trinitroethyl)-amine

11.30

12.81

18.38

1.33

-6.07

49.03

130.98

130.98

7

F Fluorine, cation

419.60

-183.53

-212.86

-16.10

-22.69

-62.18

-41.61

-41.61

4

F Fluorine, 2S(g) 2s(1)2p(6)

481.89

3.75

5.25

-0.05

-401.03

198.53

61.86

61.86

7

F Fluorine, atom

18.89

0.00

0.00

0.00

0.00

0.00

0.00

0.00

1

F Fluoride, anion

-61.00

2.35

-0.62

33.94

29.77

64.44

43.87

43.87

5

HF Hydrogen fluoride

-65.14

3.20

1.53

-2.65

2.39

-9.14

5.40

5.40

5

LiF Lithium fluoride

-81.45

0.01

-4.51

-

13.77

11.50

-2.22

0.43

5

BeF Beryllium fluoride

-41.80

-10.71

-4.10

-

-8.48

-1.21

-11.19

-11.19

3

BF BF

-29.20

34.88

-3.99

-

-23.87

-

-33.92

-33.92

8

BH2F BH2F

-73.20

2.13

4.72

-

5.27

-

-12.70

-12.70

9

CF Fluoromethylidyne

61.00

-16.40

-12.93

-21.99

-7.51

-23.41

-22.79

-22.79

5

CH2F Fluoromethyl, cation

200.30

1.51

1.05

-12.24

-0.05

-19.97

-17.55

-17.55

48

CH3F Fluoromethane

-56.80

7.42

3.24

3.91

2.98

-4.24

-4.13

-4.13

49

C2HF Fluoroacetylene

30.00

-6.48

-8.55

-17.05

-11.91

-14.81

-14.37

-14.37

5

C2H3F Fluoroethylene

-32.50

0.23

-0.79

1.00

3.88

-1.58

-2.05

-2.05

50

C2H4F CH3CHF, cation

166.00

-0.52

-2.10

-5.57

6.83

-8.97

-1.32

-1.32

51

C2H5F Fluoroethane

-62.90

3.64

0.96

3.70

2.65

-3.43

-2.24

-2.24

15

C3H7F 2-Fluoropropane

-69.40

-0.34

-1.93

2.46

2.56

-0.42

2.77

2.77

15

C6H5F Fluorobenzene

-27.76

3.16

3.44

4.66

7.45

4.38

2.44

2.44

15

C6H11F Fluorocyclohexane

-80.45

6.09

2.85

5.14

6.27

-4.05

3.99

3.99

7

C9H19F 1-Fluorononane

-101.20

6.66

4.59

6.92

3.06

-13.25

2.68

2.68

7

CNF Cyanogen fluoride

8.60

-8.97

-8.86

-9.60

-2.12

-12.99

-10.97

-10.97

5

OF Fluorine oxide

26.10

6.18

10.19

-1.52

-6.64

-4.50

-5.72

-5.72

52

HOF Hypofluorous acid

-20.90

3.64

3.56

2.22

-8.35

-1.71

2.26

2.26

53

LiOF Lithium hypofluorite

-39.50

15.48

14.30

-

12.30

2.47

14.65

17.88

9

LiH2OF LiF.H2O

-147.80

1.83

1.04

-

12.27

0.32

-16.35

-15.39

9

BOF FBO

-145.00

-4.53

1.87

-

-2.37

-

4.82

4.82

8

CHOF HCOF

-90.00

5.48

5.60

3.25

1.17

-2.96

1.16

1.16

5

C2H3OF Acetyl fluoride

-106.40

5.47

5.73

8.38

7.69

7.59

9.87

9.87

15

NOF Nitrosyl fluoride

-15.70

7.87

12.74

1.04

12.33

-10.82

-9.10

-9.10

5

O2F Fluorine dioxide

3.00

-4.99

-11.91

11.20

9.14

-12.88

19.71

19.71

5

BH2O2F Fluorodihydroxyborane

-249.50

8.83

7.72

-

-1.86

-

7.97

7.97

8

C7H5O2F p-Fluorobenzoic acid

-118.40

6.28

7.18

5.44

9.41

6.25

5.14

5.14

15

NO2F Fluorine nitrite

-26.00

4.62

-2.49

8.11

0.35

4.61

26.60

26.60

5

B3H2O3F B3O3H2F

-382.60

1.43

-2.62

-

-3.46

-

25.76

25.76

8

NO3F Fluorine nitrate

2.50

-3.80

-7.65

6.77

-8.64

11.15

25.43

25.43

5

CN2HO4F Fluorodinitromethane

-56.10

10.27

12.05

10.54

5.88

22.10

37.87

37.87

7

C7N2H5O4F Fluorodinitrophenylmethane

-16.90

-4.96

-2.19

-6.86

-4.29

16.24

31.38

31.38

7

LiH10O5F Li(+)(H2O)5.F

-402.40

-22.92

-3.34

-

14.46

-41.58

-29.92

-32.40

9

F2 Fluorine

0.00

-15.87

0.34

-3.41

-21.70

-22.49

7.32

7.32

2

Li2F2 Lithium fluoride, dimer

-224.80

5.53

13.53

-

43.00

6.57

-34.27

3.63

3

BeF2 Beryllium difluoride

-189.70

6.16

9.28

-

2.37

6.52

-2.22

-2.22

3

BHF2 BHF2

-176.00

4.78

3.45

-

-3.41

-

-1.04

-1.04

9

BHF2 Difluoroborane (1)

-175.40

4.18

2.85

-

-4.01

-

-1.64

-1.64

7

CF2 Difluoromethylene

-45.00

-24.58

-18.03

-26.75

-4.11

-22.98

-20.23

-20.23

54

CHF2 Difluoromethyl, cation

142.40

6.58

4.45

-10.23

3.07

-20.56

-10.01

-10.01

48

CH2F2 Difluoromethane, cation

185.20

-7.51

-12.14

-17.12

-5.98

-34.32

-7.61

-7.61

48

CH2F2 Difluoromethane

-108.13

10.05

3.39

4.14

4.35

-7.99

-3.67

-3.67

15

BCH3F2 Difluoromethylborane

-199.00

9.81

8.20

-

-0.63

-

7.53

7.53

8

C2F2 Difluoroacetylene

5.00

-10.73

-14.18

-19.60

-16.60

-24.63

-26.02

-26.02

5

C2H2F2 gem-Difluoroethylene

-80.50

6.92

3.87

5.19

7.47

-2.22

-3.18

-3.18

15

C2H3F2 CH3CF2, cation

107.00

7.56

5.36

1.68

15.17

-1.75

9.54

9.54

51

C2H4F2 1,1-Difluoroethane

-118.80

5.54

1.75

5.63

6.84

0.16

5.32

5.32

15

BC2H3F2 F2BCHCH2

-171.00

4.59

5.10

-

-1.83

-

4.40

4.40

8

C6H4F2 1,2-Difluorobenzene

-67.65

-0.86

-0.65

1.19

4.44

1.12

-3.01

-3.01

7

C6H4F2 1,3-Difluorobenzene

-73.90

2.43

1.44

5.09

10.48

5.91

2.89

2.89

26

C6H4F2 1,4-Difluorobenzene

-73.30

2.40

2.00

5.09

9.92

5.23

2.18

2.18

26

NF2 NF2.

10.10

7.97

9.19

-11.52

0.81

-17.77

-26.18

-26.18

5

NF2 Difluoro nitrogen, anion

-29.50

13.00

16.33

6.06

-1.52

4.23

-14.15

-14.15

55

C4NH9F2 t-Butyldifluoroamine

-46.00

10.10

8.31

6.33

14.37

17.01

24.85

24.85

7

C7NH7F2 N,N'-Difluorobenzylamine

1.79

8.37

7.27

7.62

12.30

9.33

9.50

9.50

7

N2F2 cis-Difluorodiazene

16.40

6.78

10.45

7.94

11.54

4.36

-18.70

-18.70

5

N2F2 trans-Difluorodiazene

19.40

14.18

16.34

19.62

9.74

11.80

-17.06

-17.06

5

OF2 Difluorine oxide

5.90

-2.41

-1.64

3.14

-10.68

4.55

12.28

12.28

5

Be2OF2 Be(OF)2

-287.90

13.80

-0.11

-

18.85

-0.60

1.80

1.80

5

BOF2 F2BO

-200.00

0.81

8.71

-

-7.06

-

8.20

8.20

56

BHOF2 Difluorohydroxyborane (1)

-259.00

0.41

0.29

-

-7.45

-

5.72

5.72

7

BHOF2 F2BOH

-260.70

2.11

1.99

-

-5.75

-

7.42

7.42

8

COF2 Carbonyl fluoride

-152.70

13.86

13.01

10.48

11.08

6.40

14.08

14.08

15

B3HO3F2 B3O3HF2

-475.80

0.36

-1.83

-

-0.16

-

34.23

34.23

8

Li3F3 Lithium fluoride, trimer

-362.62

11.33

29.07

-

75.89

-7.62

-64.70

-4.39

7

LiBeF3 Lithium trifluoroberyllate

-332.30

7.81

19.55

-

10.63

8.92

-33.25

-19.38

3

BF3 Boron trifluoride

-271.60

0.28

1.70

-

-4.92

-

10.60

10.60

8

CF3 Trifluoromethyl, cation

99.30

7.41

2.60

-6.03

0.23

-17.24

1.56

1.56

48

CF3 Trifluoromethyl

-112.40

-11.36

-13.45

-26.28

-19.72

-30.41

-24.69

-24.69

5

CF3 Trifluoromethyl, anion

-163.40

-26.24

-25.99

-19.41

-15.44

-15.43

-15.42

-15.42

55

CHF3 Trifluoromethane, cation

151.90

-1.92

-7.01

-9.92

-4.93

-32.28

5.21

5.21

48

CHF3 Trifluoromethane

-166.30

9.16

3.63

1.20

4.30

-6.22

2.45

2.45

15

C2HF3 Trifluoroethylene

-117.30

-4.65

-7.71

-7.76

-4.22

-13.31

-13.84

-13.84

15

C2H2F3 CF3CH2, cation

114.00

-0.43

-1.70

-3.66

8.30

0.34

7.16

7.16

51

C2H2F3 CH2F.CF2, cation

81.00

9.09

3.43

0.36

11.67

-11.99

1.37

1.37

51

C2H2F3 CF3CH2.

-123.60

-10.00

-14.08

-15.16

-10.00

-9.75

-7.63

-7.63

57

C2H3F3 1,1,1-Trifluoroethane

-178.90

4.15

2.30

2.60

6.58

6.21

14.49

14.49

7

C7H5F3 (Trifluoromethyl)-benzene

-138.87

1.37

-0.44

-2.51

3.79

4.44

11.11

11.11

7

C7H5F3 Trifluoromethylbenzene

-143.20

5.75

3.95

1.93

8.14

8.71

15.48

15.48

15

NF3 Nitrogen trifluoride

-31.60

3.43

2.37

-5.54

7.17

-8.47

-2.66

-2.66

5

C2NF3 Trifluoroacetonitrile

-118.40

0.03

-2.47

-2.34

3.30

-1.15

5.15

5.15

5

C2NF3 Trifluoromethylisocyanide

-99.70

-12.10

-7.59

-7.46

3.35

10.89

9.19

9.19

7

BC3NH9F3 Trimethyamine-Boron trifluoride

-304.40

3.07

-0.20

-

-19.53

-

40.23

40.23

3

BC2H6OF3 (CH3)2O-BF3

-328.20

10.85

11.87

-

2.92

-

15.48

15.48

8

BC4H10OF3 (CH3CH2)2O-BF3

-343.80

-4.51

-6.62

-

-14.45

-

21.37

21.37

3

NOF3 F3NO

-39.00

9.10

-3.16

24.74

12.33

24.35

61.71

61.71

5

C2HO2F3 Trifluoroacetic acid

-243.00

1.75

3.94

-2.77

-1.09

0.24

4.80

4.80

7

B3O3F3 B3O3F3

-567.70

-1.89

-1.76

-

3.11

-

42.11

42.11

8

BeF4 Be(II)F4(2-) (KIPPEE)

-311.50

-29.32

-8.87

-

-56.45

-30.88

-32.91

-32.91

9

BF4 Fluoroboric acid anion

-405.80

-15.07

-16.63

-

-54.15

-

9.73

9.73

9

B2F4 Tetrafluorodiborane

-344.00

-4.33

3.31

-

-8.56

-

4.77

4.77

8

CF4 Carbon tetrafluoride

-223.30

7.36

4.21

-5.29

-1.83

-2.46

9.08

9.08

15

C2F4 Tetrafluoroethylene

-157.90

-8.56

-11.23

-12.49

-10.36

-17.28

-17.84

-17.84

15

C6H2F4 1,2,4,5-Tetrafluorobenzene

-154.60

-2.23

-3.19

1.40

7.02

2.28

-4.66

-4.66

7

C7H4F4 1-Fluoro-3-(trifluoro-methyl)benzene

-189.35

6.01

3.43

3.57

11.84

10.99

16.89

16.89

7

N2F4 Tetrafluorohydrazine

-2.00

-5.86

-5.03

-6.19

5.99

7.75

-14.21

-14.21

5

C6N2H10F4 N,N,N',N'-tetrafluoro-1,1-cyclohexanediamine

-41.60

7.09

3.13

-2.47

9.94

4.95

16.84

16.84

7

C6N2H12F4 N,N,N',N'-Tetrafluoro-4-methyl-1,2-pentane

-52.80

4.97

2.96

5.11

11.32

5.35

26.33

26.33

7

C7N2H14F4 1,1-Bis(difluoroamine)heptane

-52.80

1.67

0.84

-0.17

4.99

-5.29

10.28

10.28

7

COF4 Perfluoromethanol

-182.80

5.37

2.04

4.00

-4.52

4.99

19.41

19.41

7

CO2F4 Bis(fluoroxy)perfluoromethane

-134.90

-2.42

-5.27

5.23

-12.92

5.33

22.44

22.44

7

C6HF5 Pentafluorobenzene

-192.50

-4.41

-5.43

-0.61

3.78

0.40

-9.28

-9.28

15

C7H3F5 2,3,4,5,6-Pentafluorotoluene

-201.60

-4.03

-4.38

-0.38

4.59

3.18

-5.05

-5.05

7

CNF5 Pentafluoromethylamine

-169.00

9.02

6.90

2.33

1.05

11.68

5.62

5.62

7

CN3F5 Pentafluoroguanidine

22.87

-3.95

-6.97

-6.29

-5.07

-4.66

-16.75

-16.75

7

C6HOF5 Pentafluorophenol

-228.80

-7.01

-6.08

-5.79

-2.57

-3.99

-19.12

-19.12

7

C2F6 Hexafluoroethane

-321.20

9.32

6.85

2.02

3.35

7.89

21.52

21.52

5

C4F6 Perfluorobutadiene

-253.40

9.91

7.10

8.92

14.30

7.62

3.31

3.31

7

C6F6 Hexafluorobenzene

-242.50

6.26

5.43

10.41

13.11

11.22

-1.06

-1.06

7

CN2F6 Hexafluorodimethylamine

-108.83

3.28

1.49

-2.03

-1.48

12.17

-2.87

-2.87

7

C2OF6 Dimethyl perfluoroether

-368.95

2.79

-4.93

-16.17

-12.11

-11.55

11.42

11.42

58

C3OF6 Perfluoroacetone

-342.60

5.49

6.55

-1.50

2.50

10.89

20.55

20.55

59

C7H6O4F6 Hexafluoropentanedioic acid, dimethyl ester

-460.47

0.92

5.30

12.39

19.55

27.53

40.56

40.56

7

CN3F7 Heptafluoromethane triamine

-47.83

-5.18

-6.80

-11.48

-10.38

4.72

-11.10

-11.10

7

C3F8 Perfluoropropane

-426.15

15.88

13.77

10.72

11.70

22.56

41.54

41.54

58

C4F8 Perfluorobut-2-ene

-389.90

5.52

1.03

2.76

10.13

13.41

23.71

23.71

7

C4F8 Perfluorocyclobutane

-369.50

-5.85

-10.77

-12.77

-9.79

2.12

5.66

5.66

15

C7F8 Octafluorotoluene

-356.80

5.37

3.50

6.33

14.10

17.79

16.18

16.18

7

CN4F8 Octafluoromethanetetramine

0.37

-3.56

-6.02

-15.50

-5.93

-0.57

-4.41

-4.41

7

C3O2F8 Perfluorodimethoxymethane

-520.60

4.03

-6.41

-22.50

-15.10

-14.66

18.55

18.55

58

C4F10 n-Perfluorobutane

-515.30

6.45

5.41

3.24

4.60

21.34

45.94

45.94

7

C6F10 Decafluorocyclohexene

-461.90

-1.79

-4.23

6.74

9.93

28.00

38.58

38.58

7

C5NF11 Undecafluoropiperidine

-478.90

-2.53

-3.20

5.16

-1.75

41.79

42.08

42.08

7

C2N5F11 Tetrakis(difluoroamine)-N-1,1-trifluorodimethyl

-84.40

-7.16

-7.97

-18.77

-19.02

17.25

-1.31

-1.31

7

C6F12 Dodecafluorocyclohexane

-590.50

1.65

2.11

10.63

8.37

41.23

67.67

67.67

7

C6OF14 Bis-(n-perfluoropropyl ether)

-769.30

7.26

7.86

3.17

10.05

29.81

65.59

65.59

7

C6NF15 Perfluorotriethylamine

-750.10

2.46

6.64

-5.36

-11.87

41.44

75.83

75.83

7

C7F16 Perfluoroheptane

-809.13

5.40

9.43

8.63

11.51

46.58

91.32

91.32

7

C9F16 cis-Perfluorobicyclo[4,3,0]nonane

-767.73

-7.52

-4.34

8.00

15.45

58.42

102.53

102.53

7

C9F16 trans-Perfluorobicyclo[4,3,0]nonane

-768.88

-6.32

-3.62

7.70

15.51

59.67

99.56

99.56

7

C9F18 Perfluoro 3-ethyl 2,4 dimethyl pent-2-en

-897.06

-4.00

-1.44

-8.53

10.63

48.66

119.28

119.28

7

C10F18 Perfluoro cis decalin

-866.18

-7.34

-1.04

12.27

21.07

75.42

130.55

130.55

7

C8OF18 Perfluoro-di(n-butyl) ether

-951.05

-8.31

-5.92

-8.31

-2.28

30.96

77.86

77.86

7

C10F22 Perfluoro-2,7-dimethyloctane

-1108.80

0.77

9.47

5.49

12.80

69.61

145.71

145.71

7

C12NF27 Perfluorotributylamine

-1334.50

-2.68

2.91

2.14

-0.28

100.78

164.01

164.01

7

Ne Neon, atom

0.00

0.00

0.00

-

-

-

0.00

-

1

Na Sodium, cation

144.36

15.40

-14.08

-

-3.08

-1.77

1.23

-0.56

7

Na Sodium, 2P(u) - 3s(0)3p(1)

48.50

-0.43

0.02

-

-0.33

-0.06

8.88

0.18

7

Na Sodium, atom

25.65

0.00

0.00

-

0.00

0.00

0.00

0.00

1

Na Sodium, anion

13.10

6.70

-11.18

-

12.56

2.08

-5.13

-4.73

60

NaH Sodium hydride

29.70

14.11

8.24

-

4.13

10.48

-2.58

7.55

7

NaLi Sodium lithium

33.95

0.16

-2.05

-

-2.59

-14.18

-9.42

-30.87

3

NaCN Sodium cyanide

22.53

1.39

5.38

-

4.01

-1.10

4.70

-2.73

7

NaO Sodium oxide

20.00

7.28

14.03

-

5.23

1.85

13.46

11.61

7

NaHO Sodium hydroxide

-43.70

-0.89

-3.28

-

8.89

12.61

2.21

6.63

7

NaLiO Lithium sodium oxide

-25.00

-1.09

-8.84

-

-3.44

-1.07

-3.19

-13.19

7

NaH3O2 NaOH.H2O

-96.10

-13.70

-8.97

-

-2.30

-14.53

-16.47

-22.09

9

NaH4O2 Na(+)(H2O)2

-1.40

5.87

-0.84

-

-2.96

-14.21

-11.75

-24.54

9

NaBO2 NaBO2

-153.40

11.58

0.10

-

4.92

-

7.85

8.02

61

NaH5O3 NaOH.(H2O)2

-171.10

-9.21

-5.26

-

-7.27

-23.06

-8.75

-36.50

9

NaH6O3 Na(+)(H2O)3

-68.90

1.70

3.61

-

-6.96

-23.47

-21.05

-43.73

9

NaH8O4 Na(+)(H2O)4

-132.00

-4.24

5.21

-

-13.72

-33.76

-31.52

-63.26

9

NaCH5O5 NaHCO3.(H2O)2

-290.40

-3.41

-10.08

-

-23.69

-36.85

15.36

1.79

9

NaNH4O5 NaNO3.(H2O)2

-194.00

2.01

-8.20

-

-22.43

-33.72

12.14

-8.95

9

NaH12O6 Na(+)(H2O)6

-251.80

-16.34

2.87

-

-27.42

-69.94

-44.35

-78.84

9

NaF Sodium fluoride

-69.60

1.96

5.59

-

5.23

12.78

1.14

3.03

3

Na2 Sodium dimer, cation

147.61

-3.03

-7.19

-

6.87

-3.66

15.55

2.56

3

Na2 Sodium, dimer

33.95

-29.35

-6.50

-

-20.07

-0.03

-5.20

-0.68

3

Na2C2N2 Sodium cyanide, dimer

-2.10

-4.43

0.58

-

-48.99

-3.15

11.78

-6.22

7

Na2O Disodium oxide

-8.60

-5.22

11.14

-

-13.66

3.59

-2.16

-3.91

62

Na2H2O2 Sodium hydroxide, dimer

-145.20

2.22

1.09

-

8.27

10.21

5.38

9.38

7

Na2F Disodium fluoride, cation

15.20

14.68

-4.61

-

4.48

-9.30

-14.59

-9.25

63

Na2F2 Sodium fluoride, dimer

-202.34

8.67

2.92

-

-5.71

1.91

-18.92

1.95

7

Mg Magnesium, dication

561.30

-13.51

-18.20

-

-6.21

-3.86

-0.08

-4.02

7

Mg Magnesium, cation

211.33

-6.19

-4.32

-

6.53

7.84

1.74

4.52

7

Mg Magnesium, 1P(u) 3s(1)3p(1)

100.21

34.57

-1.34

-

-61.56

-2.72

11.71

-2.62

7

Mg Magnesium, atom

35.00

-7.45

-6.50

-

-13.44

-5.18

-3.82

-4.30

1

MgH Magnesium hydride (MgH)

40.50

41.77

10.35

-

1.23

12.26

22.74

10.03

5

MgH2 Magnesium hydride (MgH2)

37.50

0.27

9.38

-

11.79

2.65

18.40

5.19

64

MgCH4 Methyl magnesium hydride

28.40

-16.36

-2.64

-

-4.58

-3.77

6.44

-4.37

64

MgC2H2 MgH(CCH)

80.30

-9.54

1.35

-

6.60

-6.34

-6.03

-3.62

64

MgC2H4 MgH(CH=CH2)

57.60

-18.83

-9.43

-

-8.00

-11.62

-7.13

-11.43

64

MgC2H6 Dimethylmagnesium

15.30

-23.74

-11.15

-

-11.18

-6.38

-1.17

-9.79

64

MgC4H10 Mg(II)C2 (GIMNIZ)

8.20

-25.28

-17.74

-

-26.37

-17.66

-10.83

-20.46

9

MgC10H10 Dicyclopentadienyl magnesium

32.60

26.00

28.80

-

-1.13

8.73

61.40

10.58

15

MgNH3 Amino magnesium hydride

14.80

32.62

14.61

-

-3.81

3.49

9.97

4.23

64

MgCNH Magnesium hydride cyanide

51.40

-11.04

5.73

-

11.39

-8.17

-7.73

-6.97

64

MgN2H4 Diamino magnesium

-6.20

85.53

24.38

-

-18.54

4.11

1.44

2.36

64

MgC2N2 Magnesium cyanide

60.50

-3.19

8.92

-

20.30

-12.21

-27.73

-12.89

64

MgC8N2H22 Mg(II)C2N2 (MEENMG)

-16.60

-5.60

-0.87

-

5.04

-21.87

23.35

-12.13

9

MgC15N4H35 Mg(II)N4C(+) (FIZREM)

78.50

20.18

-22.50

-

28.55

-41.91

70.16

20.98

9

MgC12N6H18 Mg(II)N6(2+) (DOTZIV)

339.70

70.73

-5.08

-

28.98

-99.68

-56.85

-77.04

9

MgO Magnesium oxide

34.00

-3.24

13.93

-

-28.49

3.44

9.72

6.18

9

MgHO Magnesium hydroxide

-22.00

1.62

-9.21

-

-26.49

-18.79

-5.09

-17.39

65

MgH2O Magnesium hydride hydroxide

-43.50

-12.75

-6.05

-

7.35

-0.98

12.03

0.11

64

MgCNHO Magnesium cyanide hydroxide

-30.80

-3.40

1.36

-

12.60

-11.51

-10.98

-11.73

64

MgH2O2 Magnesium di-hydroxide

-113.80

1.49

-0.20

-

5.30

-9.02

0.98

-9.13

9

MgC10H22O2 Mg(II)C2O2 (DOBXIB)

-101.30

-23.89

-18.18

-

20.45

-51.30

-18.87

-40.20

9

MgC18H26O2 Mg(II)(Cp)CO2 (HUXSAU)

-63.90

-20.89

-12.30

-

44.84

-35.86

4.91

-21.38

9

MgH8O4 Mg(II)O4(2+) (INSMGC)

104.20

4.71

9.69

-

-16.29

-45.20

-34.14

-72.24

9

MgC10H14O4 Magnesium di-acetylacetonate

-273.20

-0.32

-1.00

-

-7.03

-3.89

8.10

-9.25

66

MgC16N5H11O4 MgN3O2

-127.90

67.15

18.21

-

43.00

-13.46

-27.44

-44.82

9

MgH10O6 Mg(OH)2.4(H2O)

-384.30

-23.45

-7.75

-

-23.66

-65.43

-20.68

-14.50

9

MgH11O6 Mg(II)(H2O)5.OH

-258.70

-20.20

-4.10

-

-23.73

-79.27

-44.86

-52.91

9

MgH12O6 Mg(++)(H2O)6

-52.30

-0.50

8.25

-

-16.56

-73.73

-59.83

-78.55

9

MgC10H18O6 Mg(II)O6 (DACAMG)

-388.30

-26.23

-12.56

-

5.51

-42.78

-17.65

-21.21

9

MgC4H14O8 Mg(II)O6 (FELGUY)

-527.70

-21.94

1.31

-

-21.92

-64.63

-6.01

-3.11

9

MgC10N2H12O8 Magnesium EDTA (=)

-467.80

26.75

-16.49

-

33.64

-19.75

29.54

25.20

9

MgC12H9O9 Mg(II)O6(-) (GAPSEV)

-475.40

-1.38

9.77

-

6.19

-50.18

-41.51

-37.82

9

MgC10N4H10O10 Mg(II)O6 (DAVGAI)

-519.90

-2.46

3.86

-

26.35

-2.54

0.24

3.77

9

MgC8H14O12 Mg(II)O6 (BESXON)

-651.10

-15.50

-3.10

-

-7.43

-61.72

-13.84

-12.91

9

MgF Magnesium fluoride

-56.60

55.32

13.78

-

-14.91

1.58

4.94

-3.66

5

MgHF Magnesium hydride fluoride

-70.30

-2.95

10.50

-

11.41

10.83

15.89

8.24

64

MgCH3F Methyl magnesium fluoride

-74.60

-9.21

-1.71

-

0.05

-0.24

0.28

-5.59

64

MgF2 Magnesium difluoride

-173.00

33.51

35.86

-

20.96

18.88

12.66

12.05

3

Mg2F4 Magnesium difluoride, dimer

-410.70

78.50

76.70

-

2.52

-11.20

-14.17

-5.87

5

Al Aluminum, cation

218.10

32.79

-9.00

-

61.65

-4.78

0.00

-24.23

5

Al Aluminium, atom

79.49

-6.29

-0.99

-

-146.99

-2.75

-2.20

-2.56

7

AlH Aluminum hydride

62.00

-17.08

10.26

-

8.06

-9.11

0.97

-16.03

5

AlC3H9 Trimethylaluminum

-20.90

11.05

-3.70

-

15.18

-6.57

0.43

-19.21

15

AlC4H12 Al(III)C4(-) (CUVMAH)

-56.50

-23.82

1.01

-

-12.28

-12.87

-14.18

-39.02

9

AlC6H15 Triethylaluminum

-39.10

-1.00

-5.60

-

8.33

-7.20

-0.38

-15.98

15

AlN Aluminum nitride

125.00

53.19

29.13

-

-49.55

-7.09

11.91

15.91

5

AlC3NH12 Al(III)C3N (LINZOX)

-56.70

21.60

19.13

-

8.08

-0.97

17.22

-9.37

9

AlC5NH12 Al(III)C3N (ANTMAL)

-7.10

-4.31

-2.80

-

-3.27

-15.18

-4.78

-27.74

9

AlO Aluminum oxide, cation

237.30

19.10

-9.61

-

-34.94

-2.69

-17.93

-14.26

5

AlO AlO

16.00

12.26

-9.65

-

-12.15

-8.24

-12.93

-18.42

5

AlO Aluminum oxide, anion

-64.40

19.30

14.39

-

13.53

11.54

39.90

8.62

5

AlHO Aluminum hydroxide, cation

171.00

2.66

7.14

-

-47.19

-12.44

-29.38

-49.60

9

AlHO Aluminum hydroxide

-43.00

3.34

4.96

-

18.92

4.09

8.48

-18.10

5

AlHO H-Al=O

-8.00

-3.04

1.69

-

10.19

-13.89

-13.13

-13.71

5

AlHO Aluminum hydroxide, anion

-55.00

-44.19

30.84

-

-54.27

10.17

44.97

13.83

5

AlO2 Aluminum dioxide

-20.60

6.69

-2.53

-

-17.11

14.57

-1.75

2.32

5

AlO2 Aluminum dioxide, anion

-116.00

-37.48

-14.76

-

-1.09

20.53

-11.49

25.51

5

AlHO2 Aluminum oxide hydroxide

-110.00

-7.58

11.99

-

4.47

30.12

9.40

16.11

5

AlC5H12O2 Al(III)C3O(-) (AACMAL)

-189.20

-17.43

-2.79

-

-7.07

6.53

46.91

38.22

9

AlH10O6 Al(III)(H2O)4(OH)2

-256.80

-54.65

-3.92

-

-46.23

-6.94

2.78

-23.80

9

AlH12O6 Al(III)(H2O)6

319.20

-33.89

13.50

-

-44.42

-11.34

-6.84

-59.11

9

AlC10N2H12O8 Aluminum (III) EDTA

-509.80

41.74

-7.90

-

15.55

65.62

108.78

73.68

9

AlC6O12 Aluminum trisoxalate

-618.40

6.35

-1.75

-

-6.01

83.65

88.60

62.13

9

AlC6HO12 Aluminum trisoxalato H1

-691.70

14.59

7.73

-

-15.44

64.85

100.73

33.87

9

AlC6H2O12 Aluminum trisoxalato H2

-690.20

19.23

15.61

-

-20.93

55.15

61.98

19.56

9

AlC6H3O12 Aluminum trisoxalato H3

-622.10

28.64

27.33

-

-10.33

73.90

75.51

43.18

9

AlF Aluminum fluoride, cation

165.40

16.50

-18.50

-

-6.16

-38.71

-38.55

-50.72

5

AlF Aluminum fluoride

-63.50

6.20

-10.86

-

13.37

-14.37

-2.20

-20.07

5

AlOF Aluminum oxide fluoride

-139.00

20.07

12.75

-

14.29

28.85

12.33

25.40

5

AlF2 Aluminum difluoride, cation

22.00

20.92

-7.90

-

7.04

-3.62

0.95

-7.83

5

AlF2 Aluminum difluoride

-166.00

11.62

13.13

-

3.26

-3.01

-4.65

-5.15

5

AlF2 Aluminum difluoride, anion

-217.00

18.32

8.26

-

-12.60

6.13

15.96

7.42

5

AlOF2 Aluminum difluoride oxide, anion

-311.56

5.61

27.45

-

25.60

54.40

24.29

53.68

5

AlF3 Aluminum trifluoride

-289.00

-12.66

-4.44

-

-2.49

3.15

-2.89

-2.34

5

AlF4 Aluminum tetrafluoride, anion

-476.00

-1.53

20.43

-

6.82

48.30

17.50

35.35

5

LiAlF4 Lithium tetrafluoroaluminate

-440.39

-11.01

0.59

-

28.05

-10.00

-16.99

4.29

3

AlF6 Al(III)F6(3-) (YAXXAW)

-333.50

-50.05

-11.53

-

-32.47

117.14

-7.01

90.27

9

NaAlF4 Sodium tetrafluoroaluminate

-446.70

-2.41

2.10

-

1.74

-0.77

0.86

2.58

3

Al2O Dialuminum oxide, cation

155.90

6.76

2.23

-

-90.22

-8.83

-18.22

-48.64

5

Al2O Dialuminum oxide

-34.70

-7.72

-2.27

-

5.16

-4.46

0.66

-36.97

5

Al2O2 Al2O2, cation

135.60

-20.33

-6.81

-

-79.44

-8.79

-47.73

-57.02

5

Al2O2 Aluminum oxide, dimer

-94.30

-26.73

5.43

-

9.94

18.90

-7.18

-13.48

5

Al2F6 Aluminum trifluoride, dimer

-629.45

-9.15

1.69

-

-1.91

-16.53

1.08

-2.12

5

Si Silicon, cation

261.02

2.98

12.77

-

19.70

17.55

12.45

-9.32

7

Si Silicon, 1D(g) 3s(2)3p(2)

17.58

1.81

-8.00

-

19.27

35.64

2.45

0.18

7

Si Silicon, 1S(g) 3s(2)3p(2)

43.58

-43.58

-28.67

-

40.53

9.70

1.66

-9.76

7

Si Silicon, 3D(u) 3s(1)3p(3)

138.74

-49.39

10.34

-

-41.90

-81.67

-49.84

-30.02

7

Si Silicon, 5S(u) 3s(1)3p(3)

95.20

-28.98

6.65

-

-74.86

-95.20

-56.58

-43.56

7

Si Silicon, atom

108.39

-31.23

-3.12

-

-2.86

-50.07

-1.66

-3.73

1

SiH SiH

86.30

4.58

7.44

-

7.68

-11.43

1.76

3.76

3

SiH3 Silyl, cation

234.10

-9.72

-29.54

-

-10.81

-11.20

-9.86

-43.35

67

SiH3 Silyl

46.40

-21.13

8.68

-

0.14

-18.65

-0.49

-7.97

68

SiH3 Silyl, anion

14.00

-15.97

4.41

-

-16.80

-15.82

13.26

35.64

67

SiH4 Silane

8.20

4.65

-1.05

-

4.28

-4.08

2.18

-7.02

5

SiCH5 Methylsilyl

30.50

-22.97

0.40

-

-6.23

-22.00

-6.13

-11.64

68

SiCH6 Methylsilane

-7.80

3.07

-2.46

-

4.16

-3.00

0.47

-5.86

23

SiC2H6 Vinylsilane

-1.90

17.55

16.17

-

21.84

13.51

14.72

8.19

3

SiC2H7 Dimethylsilyl

14.30

-21.94

1.78

-

-11.37

-23.57

-9.93

-14.31

68

SiC2H8 Dimethylsilane

-20.00

-2.24

-6.41

-

-0.79

-5.68

-6.51

-9.28

23

SiC2H8 Ethylsilane

-15.00

6.12

1.78

-

4.80

-1.51

-1.34

-6.71

69

SiC3H9 Trimethylsilyl

-0.80

-19.89

4.80

-

-15.31

-23.25

-14.19

-17.80

68

SiC3H10 Trimethylsilane

-37.40

0.97

-1.74

-

0.10

-1.98

-6.58

-6.99

23

SiC4H12 Diethylsilane

-43.60

15.30

12.81

-

10.94

7.19

1.80

-0.52

70

SiC4H12 Tetramethylsilane

-55.70

7.06

6.70

-

1.95

3.54

-4.90

-3.49

71

SiC5H12 1,1-Dimethylsilacyclobutane

-33.70

2.25

1.32

-

-1.95

-3.53

-13.30

-14.74

23

SiC6H16 Triethylsilane

-39.50

-6.89

-6.97

-

-15.88

-15.44

-24.96

-24.51

70

SiC8H13 SiC4(-) (FOGMET)

-19.70

-16.58

-9.83

-

-10.81

-5.84

-26.88

-22.32

9

SiC8H20 Tetraethylsilane

-64.40

1.28

4.68

-

-13.59

-7.52

-19.85

-17.73

70

SiC4NH9 SiC4 (BAWNUI)

-9.70

-17.37

-9.24

-

-14.46

-17.50

-18.96

-25.18

9

SiC8NH14 SiC3N(+) (CASKIQ)

123.90

-6.16

-6.10

-

-11.80

-1.28

6.57

-4.70

9

SiC3H10O Trimethylsilicon hydroxide

-119.40

9.30

3.30

-

3.90

9.06

2.49

-2.55

15

SiO2 Silicon dioxide

-73.00

-39.66

11.09

-

-15.93

5.51

-23.91

50.06

5

SiC2H6O2 SiH3O (BAHTAF)

-117.90

-3.37

0.41

-

3.72

6.56

14.97

-7.40

9

SiH4O4 Si(OH)4

-288.80

1.88

-14.49

-

-29.72

-8.05

2.50

-19.86

9

SiC6NH13O4 SiO4N (BOJLER)

-263.40

12.42

18.23

-

-26.13

-5.81

21.84

-19.84

9

SiF Silicon fluoride

1.70

-23.19

-5.87

-

-22.57

-27.81

-28.69

-30.47

3

SiH3F Fluorosilane

-84.50

-7.88

-2.79

-

7.09

-1.31

-6.38

-11.95

72

SiC4H12F SiMe4F, anion

-147.50

19.01

4.15

-

25.64

22.37

3.40

30.90

73

SiF2 Silicon difluoride

-141.20

23.02

-6.91

-

-13.69

-13.44

-22.36

-23.70

74

SiH2F2 Difluorosilane

-189.00

-1.96

1.77

-

13.82

7.52

-0.98

-3.55

74

SiOF2 SiOF2

-231.00

-0.19

-0.13

-

1.63

10.26

3.32

42.33

5

SiF3 Trifluorosilyl

-245.00

-4.92

2.59

-

-15.33

-22.78

-14.44

-3.88

68

SiHF3 Trifluorosilane

-287.00

4.40

1.78

-

6.82

6.09

1.27

1.91

5

SiC7N2H9F3 SiF3N2 (CEWVEF)

-271.50

2.25

7.35

-

-7.80

1.59

7.83

1.74

9

SiC2H5OF3 SiF3C (BAZGUF)

-330.50

8.55

8.14

-

-3.10

-6.35

-3.08

-6.54

9

SiF4 Silicon tetrafluoride

-386.00

20.90

10.84

-

-4.58

3.99

9.97

15.55

74

SiF5 Silicon pentafluoride, anion

-507.10

-10.55

-9.54

-

2.73

3.59

-5.38

17.63

73

SiF6 SiF6(2-) (JIJKOC)

-525.70

-11.38

-2.80

-

30.53

39.37

4.05

48.36

9

Si2H6 Disilane

17.10

3.43

-0.36

-

0.75

-0.96

7.29

5.28

75

Si2C6H18 Hexamethyldisilane

-85.80

11.90

12.25

-

2.58

19.59

-5.21

12.00

23

Si2C6NH19 Hexamethyldisilazane

-113.90

13.40

9.72

-

-7.37

-4.07

-2.12

-9.79

15

Si2C6H18O Hexamethyldisiloxane

-185.80

8.21

8.21

-

2.55

18.14

-0.72

-8.84

15

Si2H6O7 H6Si2O7

-550.00

5.98

-2.08

-

-39.49

4.59

16.91

-21.17

9

Si3H8 Trisilane

28.90

-1.38

-6.35

-

-6.89

-4.16

-0.28

2.94

3

Si5C12H36 Si(SiMe3)4 (GUFMOJ)

-159.40

4.00

11.36

-

-22.95

18.01

-30.48

17.92

9

P Phosphorus, cation

317.93

10.46

-18.24

-21.56

-30.33

-5.07

-24.36

-6.89

7

P Phosphorus, atom

75.57

0.00

0.00

0.00

0.00

0.00

0.00

0.00

1

PH Phosphinidene

60.60

2.14

-3.50

-7.27

-6.77

-4.87

-6.23

-6.05

5

PH2 Phosphino

30.10

7.44

3.24

1.30

-1.00

3.97

1.96

0.93

5

PH3 Phosphine cation

231.00

-2.27

-19.31

5.25

-49.68

9.89

-19.98

19.77

76

PH3 Phosphine

1.30

-4.66

2.30

7.93

-1.08

8.89

3.64

2.63

5

PH4 PH4(+)

178.00

-17.40

-12.24

19.74

-60.86

19.05

3.34

31.96

76

CP Carbon monophosphide

107.50

11.67

25.17

6.85

4.94

16.58

31.62

14.15

76

CPH Methinophosphide

52.70

4.78

5.64

-12.48

-6.26

-5.33

9.57

-10.50

76

CPH Methinophosphine

35.80

21.68

22.54

4.42

10.64

11.57

26.47

6.40

5

CPH5 Methylphosphine

-7.00

-5.55

0.40

0.83

-2.48

5.80

0.04

-7.72

77

C2PH5 Phosphetethene

28.40

-3.49

-6.92

-19.73

-12.38

-5.17

-10.10

-27.65

76

C2PH7 Dimethylphosphine

-15.00

-3.96

-2.80

-6.93

-4.35

3.33

-2.65

-16.55

77

C2PH7 Ethylphosphine

-12.00

-4.25

0.67

2.56

0.30

8.11

-1.59

-9.12

77

C3PH9 Trimethylphosphine

-22.50

-0.84

-7.76

-16.42

-7.36

0.46

-5.65

-25.73

15

C3PH10 Protonated trimethylphosphine

114.00

-15.19

-10.80

-16.34

-5.38

-11.61

10.47

22.33

76

C4PH11 Diethylphosphine

-25.00

1.38

-0.46

-3.75

1.64

6.64

-6.31

-20.08

77

BC6PH18 Trimethylborane-Trimethylphosphine

-68.30

1.69

5.40

-

1.15

-

-20.72

-20.13

3

C18PH15 Triphenylphosphine

78.50

-5.53

-10.99

-13.60

11.74

20.61

-11.23

-27.13

15

PN Phosphorus nitride

42.80

18.11

13.20

-42.80

-10.01

-10.33

8.54

-8.94

76

PNH HPN

75.30

1.33

0.87

-13.78

-24.48

-13.67

-6.09

-15.06

76

PNH PNH

56.60

-0.84

-2.56

-31.39

-25.72

-27.86

-5.56

-25.40

76

PNH2 PNH2 (singlet)

48.10

7.88

4.52

-45.95

-27.57

-36.74

0.09

-24.85

76

PNH2 trans-HPNH

33.70

7.10

6.71

-5.74

-11.13

-9.39

0.35

-12.67

76

C5PNH14 (CH3)2P=NEt

-24.60

3.72

-4.67

-18.03

2.89

-20.30

-12.19

23.81

76

C5PNH14 Trimethylphosphine-N-ethylimine

-21.10

-1.64

-11.62

-21.72

-1.09

-23.80

-15.68

22.19

15

C6PN3H18 Hexamethylphosphorous triamide

-32.00

23.76

0.72

-14.32

-10.79

31.24

20.71

-15.15

76

C12PN3H30 Tris(diethylamino)phosphine

-54.70

7.28

-12.95

-13.87

-18.65

18.74

29.23

-9.52

15

PO Phosphorus oxide

-5.60

8.85

-0.82

-15.72

-14.37

-11.35

-9.69

-15.80

76

PHO HPO

-20.90

9.88

8.01

-3.63

-9.12

-0.46

-13.14

-5.83

76

C3PH9O Trimethylphosphine oxide

-102.20

15.03

6.53

-2.12

19.41

0.60

-3.34

59.28

15

C18PH15O Triphenyl phosphine oxide

13.10

1.20

-4.89

-19.56

20.71

-7.93

-24.33

48.27

9

PO2 Phosphorus dioxide

-71.00

-8.00

8.20

4.19

-7.82

11.15

-34.06

18.96

76

PHO3 HPO3

-135.00

-43.44

-22.60

-27.53

-42.27

-33.61

-63.62

29.84

78

CPH5O3 Methylphosphonic acid

-204.40

0.38

9.64

-10.03

-4.69

-21.95

-12.08

51.58

9

C2PH7O3 Ethylphosphonic acid

-210.10

5.30

11.27

-5.60

0.47

-18.71

-11.98

50.94

9

C3PH9O3 Trimethyl phosphite

-168.30

10.90

11.06

-2.89

-14.01

-17.42

-7.98

-35.78

15

C6PH15O3 Triethyl phosphite

-195.90

-9.17

9.96

5.39

-12.71

-11.32

5.38

-19.96

15

C8PH19O3 Di-isopropyl ethylphosphonate

-236.40

13.13

4.60

18.40

30.37

12.80

15.31

75.90

9

C9PH21O3 Tri-isopropyl phosphite

-223.30

-8.85

2.44

16.02

10.50

28.88

32.12

0.76

15

CPH4O4 Methyl phosphate anion

-288.70

5.72

3.97

1.15

6.39

-15.88

-28.87

61.51

9

CPH5O4 Methyl phosphate

-247.30

-1.85

6.10

-13.25

-13.17

-30.19

-24.28

44.54

9

C2PH4O4 Ethylene phosphate anion

-274.20

-0.15

-5.00

-2.09

1.65

-16.77

-31.05

52.97

9

C2PH5O4 (C2H4)PO4H

-227.40

-10.56

-7.10

-16.16

-20.47

-33.41

-25.12

35.67

9

C2PH5O4 Ethylene phosphate

-233.20

-4.86

-3.20

-10.88

-14.96

-29.14

-18.76

38.74

9

C2PH6O4 Dimethyl phosphate anion

-285.50

11.35

4.38

5.52

11.49

-9.24

-27.15

62.11

9

C2PH7O4 Dimethyl hydrogen phosphate

-247.00

7.49

8.02

-3.82

-4.17

-19.49

-16.93

49.35

9

C3PH8O4 Methyl ethyl phosphate anion

-292.30

9.82

2.35

6.82

13.57

-8.92

-25.06

63.99

9

C3PH9O4 Trimethyl phosphate

-242.60

11.07

4.42

1.24

2.55

-14.89

-16.10

49.20

9

C6PH15O4 Triethyl phosphate

-273.40

16.04

6.86

14.49

21.09

-2.91

-0.19

63.78

9

C12PH27O4 Tri-n-butyl phosphate

-302.70

15.04

7.56

13.84

17.95

-14.61

-0.39

65.01

9

C18PH15O4 Triphenyl phosphate

-144.40

-19.62

-5.34

0.07

9.34

3.91

-12.12

47.94

9

C3PN3O4 PO(OCN)3

-161.80

-24.43

-13.77

-43.35

-0.34

-6.42

2.26

76.45

79

C2PH7O5 (C2H4)(PO4H2)-OH

-286.30

-1.55

-15.87

-45.39

-30.91

-72.61

-3.30

42.31

9

C3PH8O5 (C2H4)(PO4H)-OMe, anion

-328.60

23.65

-3.56

-15.82

-3.44

-37.04

0.96

67.55

9

PF Phosphorus monofluoride (triplet)

-12.50

-6.70

-10.40

-19.84

-24.55

-23.72

-22.84

-25.85

76

POF FPO

-111.70

-0.46

4.03

-2.63

-12.27

0.41

-18.38

-2.51

76

PF2 Phosphorus difluoride

-114.40

-9.30

-9.55

-19.33

-30.11

-18.89

-27.96

-23.83

76

POF2 OPF2

-171.10

-12.01

-2.32

-11.70

-19.76

-4.97

-49.37

8.82

76

CPH3OF2 Methylphosphonodifluoride

-233.23

6.03

7.77

0.17

7.90

5.55

-14.32

86.01

80

PF3 Phosphorus trifluoride

-229.00

-9.29

0.90

-8.45

-23.17

0.02

-18.08

-0.32

5

BPH3F3 Phosphorus trifluoride-Borane

-204.10

-10.75

8.83

-

-5.62

-

-31.09

-13.34

3

BC3PH9F3 Trimethylphosphine-Boron trifluoride

-312.60

2.76

-3.90

-

-4.27

-

24.89

2.40

3

POF3 Phosphorus oxyfluoride

-289.50

-3.77

2.64

-7.76

-8.21

-3.31

-27.20

89.96

3

PF4 Phosphorus tetrafluoride

-287.90

2.36

17.04

-9.42

-17.39

5.52

-20.74

51.14

76

PF4 Phosphorus tetrafluoride, anion

-325.00

-35.29

-9.28

0.35

-23.15

37.56

-20.95

22.82

76

PF5 Phosphorus pentafluoride

-381.10

10.35

1.49

-20.10

-5.83

1.70

4.64

132.28

5

PF6 Phosphorus hexafluoride, anion

-522.00

18.03

-3.84

-20.53

13.46

17.53

1.37

152.31

73

P2 Phosphorus, dimer

35.40

-33.42

2.74

-26.16

-3.41

-10.83

-0.05

5.66

76

P2H4 P2H4

5.00

-9.13

-11.49

-2.18

-7.63

1.59

-2.74

-7.87

3

P2H4O7 Pyrophosphoric acid

-440.60

-21.24

3.00

-34.67

-44.18

-77.36

-59.16

89.26

9

CP3H6O10 Methyl triphosphate anion

-724.70

10.05

13.71

-12.63

-5.24

-63.59

-62.44

180.25

9

CP3H7O10 Methyl triphosphate

-637.30

-21.91

6.02

-50.34

-54.41

-102.17

-74.18

140.37

9

P4 Phosphorus, tetramer

14.10

9.01

5.65

-10.15

28.77

36.28

4.29

22.11

76

P4O6 Phosphorus trioxide

-375.50

-44.38

-3.04

-46.66

-135.58

53.83

-0.49

-145.75

81

P4O10 Phosphorus pentoxide

-694.10

43.75

41.89

-1.09

-18.64

-7.09

12.41

262.22

7

S Sulfur, cation

305.30

-24.70

-18.93

-21.66

-32.42

-47.03

-40.86

-27.82

7

S Sulfur, atom

66.40

0.00

0.00

-0.02

0.00

0.00

0.00

0.00

1

S Sulfur, anion

16.77

-11.58

-11.91

-0.62

3.91

11.18

14.02

29.84

5

HS Hydrogen sulfide (HS)

33.30

-0.97

-0.94

2.96

4.91

6.82

2.64

4.00

5

HS Hydrogen sulfide, anion

-17.10

-12.98

-10.77

-1.43

1.24

5.23

11.05

24.01

5

H2S Hydrogen sulfide (H2S)

-4.90

1.39

3.21

6.99

3.98

6.10

4.90

8.72

5

BS Boron sulfide

58.10

17.70

7.80

-

10.96

-

6.28

11.60

82

CS Carbon sulfide

67.00

15.54

22.96

25.33

30.32

27.84

33.76

37.45

5

CH2S Thioformaldehyde

24.30

9.61

13.29

3.01

13.27

5.63

9.94

3.52

83

CH3S Methanethio radical

34.20

-8.11

-7.43

-11.45

-7.11

-6.71

-7.29

-12.61

76

CH4S Thiomethanol

-5.40

0.21

2.04

-0.53

-0.14

1.06

0.86

-1.90

15

C2H3S C2H3S

53.00

-8.70

-8.52

-10.91

-5.22

-10.18

-10.12

-16.67

76

C2H4S Thiirane

19.70

3.94

5.36

1.39

9.09

11.01

9.33

-0.88

15

C2H6S Dimethyl thioether

-8.90

1.54

3.68

-6.36

-2.08

-0.47

0.33

-8.19

15

C2H6S Thioethanol

-11.00

0.26

0.78

1.52

2.25

0.37

0.80

-2.42

15

BC2H9S (CH3)2S-BH3

-10.60

-10.58

-6.24

-

-9.14

-

-24.75

-8.43

3

C3H6S Thietane

4.40

1.41

0.35

-3.28

3.06

2.79

-0.02

-9.53

7

C3H8S 1-Propanthiol

-16.20

0.42

0.93

1.73

2.09

-1.21

1.50

-2.00

15

C3H8S Isopropanthiol

-18.10

0.03

-1.26

2.63

4.77

2.46

5.53

1.87

5

C3H8S Methylethylthioether

-14.20

1.35

2.34

-4.49

0.10

-1.41

0.12

-8.86

84

C4H4S Thiophene

27.60

2.04

3.00

2.02

3.07

-0.21

3.58

-1.18

15

C4H6S 2,3-Dihydrothiophene

21.80

-9.33

-10.26

-12.10

-8.43

-11.67

-9.48

-18.03

85

C4H6S 2,5-Dihydrothiophene

20.90

-7.62

-9.65

-12.31

-6.11

-8.28

-8.05

-16.66

85

C4H8S cis Dimethylthiirane

2.70

4.91

3.86

5.06

13.22

15.06

13.81

2.04

84

C4H8S Tetrahydrothiophene

-8.10

-2.16

-4.15

-7.99

-2.30

-8.46

-6.28

-16.11

15

C4H8S trans dimethylthiirane

0.90

5.69

4.69

6.09

14.21

15.84

14.79

3.00

84

C4H10S Butanethiol

-21.10

0.29

0.87

1.64

1.59

-3.16

1.69

-1.85

5

C4H10S Diethyl thioether

-19.89

0.11

0.65

-3.12

0.67

-2.24

1.25

-8.19

15

C4H10S Methylpropylthioether

-19.50

1.65

2.62

-4.18

0.05

-2.88

0.94

-8.33

84

BC4H13S (CH3CH2)2S-BH3

-30.50

-2.35

1.82

-

3.19

-

-14.66

1.00

3

C5H10S Cyclopentanthiol

-11.40

-4.93

-7.48

-4.67

-3.40

-9.35

-6.43

-10.68

86

C5H10S Thiacyclohexane

-15.12

-0.79

-2.71

-6.06

-0.66

-8.81

-2.76

-12.97

15

C6H6S Thiophenol

26.90

-3.80

-2.84

1.33

0.70

-1.24

-0.84

-3.55

15

C6H12S Cyclohexanethiol

-22.96

-0.68

-3.39

-1.60

1.15

-7.53

1.39

-2.92

23

C6H14S 2,3-Dimethyl-2-butanethiol

-35.34

2.09

-1.45

4.62

10.68

8.87

26.79

21.74

7

C6H14S 2-Methyl-2-pentanethiol

-35.37

0.72

-2.45

4.30

7.89

4.82

18.56

14.23

7

C6H14S Butyl ethyl sulfide

-30.30

1.92

1.78

-1.80

2.31

-5.17

1.55

-8.23

7

C6H14S Methyl pentyl sulfide

-29.10

1.16

2.25

-4.57

-1.19

-6.99

1.11

-8.20

7

C7H8S Methyl phenyl sulfide

23.25

-2.10

-0.39

-3.51

-0.09

-2.23

0.61

-7.65

7

C7H8S Toluenethiol

23.60

-3.33

-2.71

-0.97

1.35

-1.29

0.16

-3.42

15

C7H14S 3(tert-Butyl)-1-propene

-11.10

-0.13

-3.72

0.79

9.48

6.40

17.12

7.30

7

C7H16S 1-Heptanethiol

-35.73

-0.30

0.51

1.29

-0.07

-9.11

2.16

-1.39

7

C8H10S Benzyl methyl sulfide

19.00

-0.98

0.06

-5.71

0.43

-1.85

0.93

-8.46

7

C8H10S Ethyl phenyl sulfide

18.40

-2.68

-2.28

-1.76

1.81

-3.57

0.11

-8.58

7

C8H18S Di-tert-butyl sulfide

-45.05

-1.15

-8.11

2.28

11.68

11.16

31.46

21.37

7

C8H18S Diisobutyl sulfide

-42.90

3.81

2.77

-0.56

5.59

-0.96

14.58

3.00

7

C12H10S Diphenyl sulfide

55.30

-1.10

-1.28

-1.34

3.76

-2.07

0.19

-8.62

76

CNHS Hydrogen isothiocyanate

30.00

1.99

6.17

1.24

9.52

-2.65

23.40

13.40

5

C2NH3S Methyl isothiocyanate

27.10

3.98

7.64

6.56

9.00

0.46

20.41

9.72

41

C2NH3S Methyl thiocyanate

38.33

-9.45

-3.63

-10.58

-9.40

-15.58

-4.82

-14.52

41

C2NH5S Ethanethioamide

2.30

3.84

0.14

-2.74

18.03

4.95

19.20

10.01

7

C4NH5S 4-Methylthiazole

26.71

2.76

2.89

2.02

3.72

4.28

2.26

-4.59

7

C7NH5S Benzothiazole

48.80

2.76

3.16

2.03

5.17

4.99

1.28

-6.84

7

C7NH8S Benzenecarbothioamide

35.33

-0.91

-2.72

-1.07

4.74

-1.20

3.52

-2.90

7

C9NH11S N,N-(Dimethyl)thiobenzamide

32.53

6.42

3.75

7.15

22.29

19.45

29.42

18.15

7

C12NH9S Phenothiazine

66.49

-13.39

-15.51

-15.71

-4.62

-4.51

-4.95

-15.80

7

CN2H4S Thiourea

5.50

3.00

0.01

-9.49

20.49

4.35

23.51

12.48

87

C5N2H12S Tetramethylthiourea

5.47

9.08

5.17

9.51

22.55

27.56

38.91

25.66

7

C10N5H19S 4,6-Bis(isopropylamino)-2-methylmercapto)-s-tri

1.60

3.63

10.56

-0.53

5.06

44.48

13.87

3.09

7

SO Sulfur monoxide (triplet)

1.20

-0.87

-6.34

-7.03

-14.83

-12.73

1.76

2.95

5

HSO HOS

5.00

-11.72

-16.48

-19.24

-20.50

-17.68

-10.13

-18.75

76

CSO Carbon oxysulfide

-33.85

9.23

8.18

8.65

10.09

4.87

22.66

10.94

15

C2H2SO Ethyne sulfenic acid

24.40

-0.57

-0.02

-15.01

-20.63

-19.05

-1.33

-8.37

7

C2H4SO Thiolacetic acid

-43.50

-2.64

-4.71

5.48

4.60

4.28

6.91

2.17

39

C2H6SO Dimethyl sulfoxide

-36.09

-1.49

3.34

-5.24

-2.73

-3.31

2.47

40.01

15

C4H8SO S-Ethylthioacetate

-54.50

0.13

-2.83

3.52

7.99

4.69

8.41

-2.44

76

C4H10SO Diethyl sulfoxide

-49.10

1.95

6.11

3.12

3.47

-2.48

5.35

41.37

15

C6H6SO Benzenesulfenic acid

-8.10

-0.67

-1.93

-4.07

-7.65

-9.26

3.42

-4.59

7

C6H14SO Dipropyl sulfoxide

-60.90

5.00

8.65

6.25

5.26

-3.85

8.51

43.73

7

C12H8SO Phenoxathiin

30.07

-11.94

-11.26

-7.41

1.12

1.71

-7.99

-19.28

7

C12H10SO Diphenyl sulfoxide

25.60

-2.04

4.48

0.45

6.16

-3.36

-1.45

40.43

7

C13H8SO Thioxanthone

22.50

-4.06

-3.48

-2.68

5.35

1.85

2.65

-6.43

7

C8N2H20SO Bis-diethylamine sulfoxide

-66.20

6.01

11.40

3.16

-3.74

8.07

33.99

66.45

88

SO2 Sulfur dioxide

-71.00

5.80

8.09

26.17

20.22

23.96

24.16

75.42

5

H2SO2 S(OH)2

-67.00

6.79

5.05

-8.24

-19.27

-15.04

5.80

-1.96

76

C2H6SO2 Dimethyl sulfone

-89.10

-2.65

-5.06

-6.50

12.72

18.74

3.36

142.74

7

C3H8SO2 Methylethyl sulfone

-97.60

2.36

0.41

1.23

18.94

21.75

6.14

144.62

15

C4H6SO2 2,5-Dihydrothiophene sulfone

-61.10

-7.13

-11.22

-3.82

11.24

14.04

-6.00

131.51

7

C4H6SO2 Divinyl sulfone

-36.00

-7.18

-6.21

-13.60

10.69

10.59

-15.27

137.35

15

C4H10SO2 Diethyl sulfone

-102.50

3.78

2.33

5.38

21.57

21.17

5.39

143.00

15

C4H10SO2 Methyl-i-propyl sulfone

-103.60

3.04

1.25

3.95

21.95

23.92

11.75

148.82

7

C5H12SO2 Methyl n-butyl sulfone

-109.87

4.48

2.59

3.62

20.45

20.35

9.47

147.43

7

C5H12SO2 Methyl-t-butyl sulfone

-113.10

6.41

4.22

8.29

28.29

31.29

25.46

160.74

7

C6H14SO2 Di-n-propyl sulfone

-111.92

3.33

1.47

5.03

20.17

16.93

6.29

142.99

7

C6H14SO2 Ethyl-t-butyl sulfone

-117.44

7.02

5.36

12.07

29.66

30.26

24.67

159.07

7

C7H16SO2 Diethoxy ethylthiomethane

-104.40

1.90

-5.72

5.65

10.70

-3.94

8.27

-6.23

7

C8H10SO2 Benzyl methyl sulfone

-65.00

1.32

-0.58

1.31

20.27

22.84

7.79

144.39

7

C8H10SO2 p-Tolyl methyl sulfone

-65.27

-4.30

-6.01

-8.79

14.25

17.17

-1.36

144.24

7

C8H18SO2 Di-i-butyl sulfone

-128.00

10.54

9.33

19.14

31.04

28.25

26.40

159.69

7

C8H18SO2 Di-n-butyl sulfone

-122.20

3.14

1.82

5.32

19.74

13.53

7.24

143.82

7

C8H18SO2 Di-tert-butyl sulfone

-130.60

10.66

8.58

21.18

38.12

41.65

49.26

178.88

7

C8H18SO2 Diisobutyl sulfone

-128.02

8.08

3.91

10.08

27.60

24.40

24.98

160.15

7

C10H12SO2 (E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzene

-49.90

-6.50

-7.48

-11.35

13.61

13.49

-9.64

142.34

7

C10H12SO2 1-Methyl-4-(1-methyl-ethenylsulfonyl) benzene

-47.00

-8.22

-7.24

-10.11

14.68

15.34

-8.53

142.79

7

C11H14SO2 2-Butenyl p-tolyl sulfone

-57.50

-3.26

-4.21

-2.37

18.60

18.15

-1.41

142.48

7

C11H14SO2 2-Methyl-2-propenyl p-tolyl sulfone

-57.70

-3.42

-5.72

-2.34

20.56

21.33

3.55

146.74

7

C11H14SO2 3-Butenyl p-tolyl sulfone

-54.00

-1.51

-2.83

-1.64

20.41

18.36

1.28

145.75

7

C12H10SO2 Diphenyl sulfone

-28.38

2.01

2.97

-2.76

22.40

19.32

-4.60

147.55

7

C3NH7SO2 Cysteine

-86.10

-3.06

-5.00

-6.43

-2.62

-9.20

0.68

-4.39

9

C5NH11SO2 Methionine

-98.83

0.86

-0.18

-10.27

-2.25

-10.25

2.97

-6.45

7

SO3 Sulfur trioxide

-94.60

-6.85

0.98

0.69

-10.18

-2.73

-10.77

153.06

5

HSO3 HOSO2(-)

-166.00

6.51

8.03

14.59

-2.42

0.98

12.37

75.36

7

H2SO3 H2SO3

-127.00

-6.00

0.30

-4.53

-16.86

-23.58

6.01

52.45

76

C2H6SO3 Dimethyl sulfite

-115.50

-4.22

-8.87

-1.74

-14.14

-23.89

3.19

50.29

7

C3H8SO3 (CH3O)(C2H5O)SO

-125.20

-2.97

-7.39

1.16

-9.54

-20.22

7.76

55.17

76

C4H10SO3 Diethyl sulfite

-131.90

-4.44

-7.98

1.51

-8.20

-19.58

9.24

56.57

7

C6H14SO3 Dipropyl sulfite

-140.50

-6.63

-9.22

0.07

-10.03

-24.63

8.48

55.60

7

C8H18SO3 Di-n-butyl sulfite

-149.40

-6.01

-8.21

0.04

-10.44

-28.23

7.74

54.78

7

LiC10NH18SO3 Li(I)O3N (FOBHEJ)

-163.20

3.68

1.28

-

41.27

-4.18

12.67

20.71

9

H2SO4 Sulfuric acid

-175.70

-2.17

7.68

-8.84

-12.41

-10.61

-6.26

162.58

5

LiSO4 Lithium sulfate anion

-247.30

7.48

9.65

-

20.54

3.54

-4.34

7.59

7

Li2SO4 Lithium sulfate

-248.80

-0.37

10.60

-

41.79

-2.05

21.54

37.39

5

C2H6SO4 Dimethyl sulfate

-164.20

0.95

-1.09

-3.19

-7.92

-10.57

-10.44

158.65

7

C3H9SO4 (CH3O)3SO

-164.10

14.79

1.86

3.28

4.06

-12.42

11.96

123.00

76

C4H10SO4 Diethyl sulfate

-180.70

1.22

-0.67

0.26

-0.51

-5.02

-2.89

166.74

7

C6H14SO4 Dipropyl sulfate

-189.30

0.06

-1.61

-1.21

-1.83

-10.25

-4.17

163.92

7

C8H18SO4 Di-n-butyl sulfate

-198.10

-2.72

-2.40

-2.75

-7.45

-15.66

-4.80

162.79

7

LiC9NH16SO4 Li(I)O4N (BARVOF)

-178.70

-6.51

-6.54

-

34.57

-10.80

0.60

3.95

9

LiC13NH24SO4 Li(I)O4N (BARVIZ)

-214.70

-0.64

-5.99

-

55.52

-2.54

27.40

24.31

9

LiH5SO6 LiHSO4.2H2O (corrected for PW91D error in H2SO4

-335.70

-16.96

-2.91

-

3.06

-52.08

-40.21

-36.40

9

SF Sulfur fluoride

-4.10

1.67

-2.57

-5.13

-8.18

-16.48

-6.93

4.52

5

SO2F SO2F

-87.20

-20.15

-17.40

-12.74

-17.40

-25.57

-23.66

90.69

76

HSO3F Fluorosulfonic acid (HOSO2F)

-180.00

-1.18

6.03

-0.47

-6.41

-11.73

-6.67

183.92

76

SF2 Sulfur difluoride

-70.90

2.02

-3.15

-9.25

-20.97

-31.18

-13.72

17.93

5

SOF2 Thionyl fluoride

-130.00

2.25

2.95

4.98

-8.21

-26.23

-7.27

84.24

5

SO2F2 Sulfuryl fluoride

-181.30

-0.44

3.79

5.52

-3.03

-14.61

-8.24

203.20

5

SF3 Sulfur trifluoride

-120.20

4.88

-10.19

9.67

-13.69

-36.96

-2.32

78.05

76

SOF3 SOF3

-137.20

-28.06

-31.57

-34.67

-42.38

-72.34

-40.76

110.56

76

C4H5SOF3 S-Ethyl trifluorothioacetic acid

-194.90

-0.94

-5.12

-0.80

8.29

3.21

15.08

0.98

7

SF4 Sulfur tetrafluoride

-182.40

2.77

-7.37

15.95

1.35

-42.36

4.20

134.45

5

SOF4 Sulfur oxide tetrafluoride

-207.00

-20.83

-25.57

-18.40

-29.33

-46.94

-19.95

240.51

87

SF5 Sulfur pentafluoride

-217.10

8.99

-6.20

-9.64

-15.42

-63.27

4.00

208.11

5

SF5 Sulfur pentafluoride, anion

-291.00

7.08

-8.86

11.23

-12.02

-34.93

3.88

159.34

73

HSOF5 SF5OH

-289.90

-3.85

-13.36

-9.35

-15.20

-41.95

8.30

302.85

76

SF6 Sulfur hexafluoride

-291.40

0.02

-10.63

-3.70

-13.19

-39.41

6.94

320.58

5

NaSO4 Sodium sulfate, anion

-230.80

-2.53

-2.01

-

-9.17

-11.18

-10.90

-14.07

7

Na2SO4 Sodium sulfate

-247.00

7.36

-0.10

-

-3.69

-2.94

21.77

141.12

5

MgS Magnesium sulfide

42.40

-11.97

-12.30

-

-0.04

7.15

-1.31

13.69

9

MgH2S Magnesium hydride hydrosulfide

5.00

-14.02

8.79

-

21.17

4.12

10.93

3.60

64

MgH2SO Magnesium hydrosulfide hydroxide

-76.20

-8.40

-2.34

-

14.36

-1.13

8.70

-0.62

64

AlS Aluminum sulfide

57.10

6.74

-9.07

-

-35.15

-9.09

-51.73

-5.59

82

SiC9H21SO3 SiC3S(-) (ITIBOC)

-317.90

22.11

11.79

-

26.49

51.62

34.60

43.68

9

PS Phosphorus monosulfide

42.20

12.11

-39.54

-13.73

-3.50

-2.71

-11.09

-2.69

76

S2 Sulfur dimer

30.80

1.25

6.29

2.44

-2.12

-6.43

-1.40

3.96

5

HS2 HS2

22.10

-1.59

-8.52

4.94

3.15

3.37

-1.58

5.78

76

H2S2 Hydrogen disulfide

3.71

-1.52

-2.01

3.35

4.94

4.84

-2.09

2.77

41

BS2 BS2

28.90

2.80

4.92

-

-28.70

-

-38.93

-19.07

3

B2S2 S-B-B-S

36.10

3.28

5.70

-

-45.23

-

-53.75

-35.56

3

CS2 Carbon disulfide

28.00

11.55

20.09

2.96

8.92

-10.52

20.26

8.91

5

CH4S2 CH3SSH

-0.90

-1.42

-1.15

-1.43

2.63

2.84

-1.67

-3.31

83

C2H6S2 (CH3)2S=S

4.00

-1.18

-1.30

0.66

14.67

11.19

8.76

28.79

76

C2H6S2 1,2-Ethanedithiol

-2.30

-0.28

-1.49

1.39

3.46

-1.01

2.88

-4.06

76

C2H6S2 2,3-Dithiabutane

-5.60

-0.99

0.10

-5.80

0.81

1.42

-0.98

-9.21

15

C2H6S2 CH3SCH2SH

0.10

-0.83

2.58

-6.74

-2.78

-3.82

0.25

-11.29

83

C2H6S2 Ethanedithiol-1,2

-2.20

-0.38

-1.58

1.30

3.36

-1.10

2.79

-4.15

5

C3H8S2 Propane-1,3-dithiol

-7.00

-0.54

-1.61

1.32

3.15

-2.88

2.99

-4.09

86

C4H10S2 (C2H5S)2

-17.80

0.04

-1.42

-0.78

6.79

1.08

0.39

-9.09

89

C4H10S2 1,4-Butanedithiol

-12.00

-0.99

-2.12

0.89

2.25

-5.18

3.07

-4.06

76

C6H14S2 3,6-Dithiaoctane

-19.83

1.75

-1.10

-6.71

3.78

-6.17

1.56

-17.81

7

C6H14S2 Dipropyl disulfide

-28.04

0.34

-1.04

-0.39

6.50

-2.08

1.68

-8.41

7

C6H14S2 Ethyl tert-butyl disulfide

-32.80

-0.08

-4.68

2.26

13.28

8.43

16.94

5.61

7

C7H16S2 Isopropyl tert-butyl disulfide

-39.90

-0.26

-6.21

4.03

16.28

10.84

22.50

10.34

7

C8H18S2 Di-tert-butyl disulfide

-47.80

0.32

-7.22

5.82

20.05

15.99

34.42

20.90

7

C8H18S2 Dibutyldisulfide

-37.85

0.03

-1.23

-0.60

5.48

-6.00

2.08

-8.08

7

C12H10S2 Diphenyl disulfide

58.20

-8.42

-7.82

0.33

6.70

-0.50

-3.36

-14.03

76

C7NH15S2 Diisopropyldithiocarbamic acid

-4.28

5.08

-0.95

9.17

18.84

15.60

45.26

30.88

7

C7NH15S2 Dipropyldithiocarbamic acid

-3.63

-2.45

-4.96

3.39

13.72

3.82

28.78

12.91

7

C2N2S2 S2(CN)2

82.30

-11.07

-3.59

-2.11

-3.99

-18.20

-1.57

-11.85

15

C2N2S2 Thiocyanogen

82.30

-4.91

5.82

-9.71

-9.69

-24.65

21.66

0.07

7

C8N2H20S2 Bis-diethylamino disulfide

-16.80

-5.44

-8.87

-0.99

-18.85

1.99

40.73

8.63

88

C3H4S2O 1,3-Dithiolan-2-one

-30.10

0.23

-4.33

0.68

8.50

2.03

4.70

-14.44

76

LiC21NH26S2O2 Li(I)O2S2 (YUBVUM)

-78.70

-0.89

-15.25

-

37.88

11.42

-214.54

-405.56

9

C6N2H12S2O3 CYS-CYS

-122.30

-10.25

-13.60

-11.19

0.78

-4.87

14.28

4.07

9

C12H10S2O4 Diphenyl disulfone

-115.04

35.62

43.55

110.55

89.40

105.21

74.29

289.09

7

S2F2 FSSF

-68.40

-2.21

-10.69

5.87

-5.43

-18.40

-2.69

27.11

87

S2F2 SSF2

-95.94

27.06

20.39

42.69

39.83

15.80

25.54

103.88

5

MgH2S2 Magnesium di-hydrosulfide

-26.50

-16.64

1.52

-

27.99

3.59

3.89

0.29

64

MgH12S2O4 Mg(II)(H2O)4(H2S)2

69.00

-25.77

-9.55

-

15.27

-53.14

-33.34

-57.66

9

MgC10N2H12S2O4Mg(II)S2O4 (KIWSEO)

-156.90

10.64

10.41

-

79.29

2.97

37.10

-3.23

9

MgC20N2H22S2O2Mg(II)S2N2O2 (EHUFUI)

-447.30

13.47

15.21

-

80.49

-22.68

31.20

-19.02

9

SiC8H10S2 SiC2S2 (GUMZUJ)

-20.80

-5.42

-1.95

-

10.83

21.08

-15.63

4.60

9

SiC17NH17S2O4 SiO2S2N (EBUPIA)

-175.60

-14.07

-25.10

-

26.07

53.28

72.81

60.31

9

Si2C4H12S2 Si2C4S2 (CADLOI)

-111.80

12.24

6.66

-

29.17

42.25

-26.44

38.52

9

S3 Sulfur, trimer (open chain)

33.90

-1.85

-3.61

42.65

-2.55

-3.09

18.50

28.69

76

HS3 HS3

25.30

-1.32

-11.82

5.34

-36.25

-36.89

-0.28

7.03

76

HS3 Hydrogen trisulfide

7.30

15.25

6.66

24.15

-18.26

-18.82

17.84

27.10

76

C2H6S3 2,3,4-Trithiapentane

-3.00

-3.50

-2.26

-6.75

-3.83

-1.68

-2.41

-10.27

76

C3H2S3 1,3-Dithiol-2-thione

60.50

-10.18

-2.09

-14.74

-1.97

-23.12

-9.63

-24.19

76

C3H4S3 1,3-Dithiolan-2-thione

22.70

9.24

15.20

0.86

17.61

-2.70

7.09

-11.35

5

BC3H9S3 Trimethylthioborane

-36.90

-6.96

-7.03

-

-18.83

-

-45.84

-34.68

15

BC6H15S3 Triethylthioborane

-66.70

5.66

1.69

-

0.84

-

-32.02

-22.19

15

C7H4S3 1,3-Benzodithiole-2-thione

57.84

1.24

9.30

0.00

14.88

-6.72

1.76

-14.64

7

C7H4S3 3H-1,2-Benzodithiole-3-thione

60.00

0.90

-0.91

0.43

20.36

1.56

6.39

-9.28

7

C7H8S3 4,5-Tetramethylene-1,3-dithiol-2-thione

29.54

0.45

5.81

-1.64

13.18

-13.73

-0.66

-17.77

7

BC9H21S3 Tri-n-propylthioborane

-79.50

3.17

-0.46

-

-2.19

-

-32.60

-23.72

15

BC18H15S3 Triphenylthioborane

46.30

-9.07

-4.32

-

11.24

-

-30.02

-16.86

15

S4 Sulfur tetramer

32.70

16.56

10.23

11.39

0.07

-22.87

9.26

13.13

3

S4 Sulfur, tetramer (open chain)

34.80

14.28

-0.94

35.95

-28.20

-27.28

56.08

40.75

76

H2S4 Hydrogen tetrasulfide

10.57

4.49

8.01

33.57

-10.91

-7.47

-6.25

-0.01

41

SiC4H8S4 SiS4 (DANCUQ)

-58.90

4.42

11.89

-

25.28

43.60

-23.88

27.79

9

S5 Sulfur, pentamer

26.10

6.85

2.57

3.96

20.71

6.65

2.20

5.96

76

H2S5 Hydrogen pentasulfide

13.84

-8.57

-8.31

0.77

-7.44

-4.36

-7.44

-0.60

41

S6 Sulfur, hexamer

24.40

0.41

-2.56

1.82

24.29

10.76

-1.94

3.16

76

Si4C4H12S6 SiS3C (MSISUL10)

-227.00

-2.39

-2.80

-

59.60

109.06

-105.97

93.74

9

S8 S8

24.00

-11.03

-10.78

-1.54

-5.85

-8.74

-7.09

-0.76

5

Cl Chlorine, cation 3P(u)

268.00

-0.20

-2.10

394.08

670.49

272.28

-165.60

-7.34

7

Cl Chlorine, cation

328.78

-32.13

-39.53

-36.94

-46.73

-18.56

-45.28

-1.53

7

Cl Chlorine, atom

28.99

-0.20

-0.03

0.00

0.00

0.00

-1.04

0.00

1

Cl Chloride, anion

-55.90

-3.96

-4.33

11.44

4.67

18.24

1.48

1.21

5

HCl Hydrogen chloride

-22.10

1.61

-9.90

-1.82

1.63

-2.51

10.49

6.84

5

LiCl Lithium chloride

-46.78

1.83

-7.08

-

-1.19

0.34

-11.27

-6.18

5

BeCl Beryllium chloride

14.51

-2.35

-11.85

-

-9.57

-3.68

-10.03

-11.57

5

BCl Boron chloride

35.70

17.57

-5.11

-

-12.65

-

-23.19

-26.48

8

BH2Cl BH2Cl

-20.50

5.11

7.44

-

11.20

-

-6.93

-4.38

9

CCl Chloromethylidyne

111.30

-10.98

-9.92

-7.13

-7.79

-11.25

-10.55

-4.75

76

CHCl Chloromethylene

80.00

-5.54

-4.06

-2.72

3.16

-2.35

-3.06

0.94

5

CH3Cl Methyl chloride

-20.00

3.46

4.94

1.16

5.30

1.03

0.73

-2.52

5

CH4Cl CH3ClH(+)

189.00

2.63

-11.96

-8.27

-6.32

1.27

8.00

19.88

76

C2HCl Chloroacetylene

51.10

5.85

2.32

-8.34

-4.55

-3.36

3.38

1.44

5

C2H3Cl Chloroethylene

8.60

-3.33

-2.76

-2.63

1.10

-2.75

-2.33

-3.69

5

C2H5Cl Chloroethane

-26.80

1.27

2.94

0.40

4.71

0.61

0.53

-2.00

3

C3H5Cl 2-Chloropropene

-5.00

-2.57

-2.34

0.75

3.87

3.41

1.87

1.44

76

C3H7Cl 1-Chloropropane

-31.60

0.94

2.64

-0.01

4.15

-1.44

0.52

-2.19

76

C3H7Cl 2-Chloropropane

-34.60

-0.64

0.54

-0.55

4.79

3.24

4.16

2.47

76

C4H9Cl 1-Chloro-2-methylpropane

-38.10

1.09

3.07

-0.25

5.09

0.46

6.35

3.40

76

C4H9Cl 2-Chloro-2-methylpropane

-43.00

-2.25

-2.03

-2.07

5.19

8.44

11.90

11.19

7

C5H11Cl 1-Chloropentane

-41.80

1.11

2.93

0.21

3.51

-4.94

1.26

-1.47

76

BeC5H5Cl Be(II)(Cp)Cl (JEFKIO)

-29.90

-1.38

0.32

-

-13.06

27.49

-2.83

-3.16

9

C6H5Cl Chlorobenzene

13.01

0.06

0.66

1.13

3.59

1.71

0.61

0.39

7

C7H7Cl Benzyl chloride

4.50

2.13

4.96

1.26

6.84

2.33

2.48

-0.24

76

C8H9Cl 1-Chloro-4-ethylbenzene

-0.90

0.59

1.45

2.05

4.53

2.58

4.17

3.91

76

C10H7Cl 1-Chloronaphthalene

27.50

2.38

2.89

1.74

7.04

7.03

4.83

4.58

7

C10H7Cl 2-Chloronaphthalene

32.80

-2.66

-3.06

-3.77

0.99

0.56

-2.08

-2.35

7

CNCl Cyanogen chloride

31.60

1.35

0.45

-2.26

-0.03

-6.97

3.78

1.64

5

C7NH8Cl 3-Chloro-4-methylaniline

4.00

-2.88

-2.45

-6.28

1.64

2.37

3.76

3.47

7

LiC21N3H27Cl Li(I)N3Cl (GAJYAR)

-50.60

-11.87

-4.02

-

-13.69

15.97

-65.32

-29.15

9

ClO Chlorine oxide

24.19

0.49

4.15

-8.63

-10.57

14.20

-2.67

18.14

7

HClO Hypochlorous acid

-17.80

-5.28

-0.01

-3.13

-16.50

-3.98

-5.55

2.12

5

LiClO Lithium hypochlorite

-3.40

-29.10

-29.97

-

-36.71

-23.60

-21.26

-17.64

7

LiH2ClO LiCl.H2O

-114.80

2.83

-2.60

-

0.13

-10.38

-58.64

-31.23

9

BClO BOCl

-75.00

-17.66

-15.97

-

-20.86

-

-19.35

-17.04

8

CClO Carbonyl chloride (COCl)

-15.00

-1.80

-6.99

-14.38

-3.41

-2.20

4.00

-2.32

76

C2H3ClO Acetyl chloride

-58.00

-0.45

-0.14

1.14

4.79

7.29

4.11

2.04

76

C6H5ClO 3-Chlorophenol

-36.60

4.67

4.85

4.84

8.08

7.30

2.51

2.27

76

C6H5ClO 4-Chlorophenol

-34.80

3.42

4.05

3.14

6.33

5.41

0.47

0.19

76

C7H5ClO 2-Chlorobenzaldehyde

-15.10

-0.42

2.48

-2.20

-0.98

0.64

0.82

0.48

76

C7H5ClO Benzoyl chloride

-26.10

3.24

4.62

1.42

7.63

10.26

4.97

2.60

15

NClO Nitrosyl chloride

12.36

5.30

8.39

-15.38

-7.90

-7.71

-8.58

-16.59

5

ClO2 Chlorine dioxide

25.00

16.69

14.27

19.15

-23.55

80.87

1.34

110.99

5

C2H3ClO2 Chloroacetic acid

-104.00

1.58

2.98

0.97

2.51

-2.20

0.87

-1.26

76

BC2H6ClO2 Dimethoxychloroborane

-178.20

5.17

2.65

-

7.36

-

8.86

12.30

3

C7H5ClO2 2-Chlorobenzoic acid

-77.70

4.47

5.38

5.35

8.03

7.51

9.53

10.27

76

C7H5ClO2 3-Chlorobenzoic acid

-81.70

7.29

8.22

5.81

9.31

7.40

9.29

9.08

76

C7H5ClO2 4-Chlorobenzoic acid

-81.50

6.36

7.03

5.18

8.81

6.78

8.76

8.68

76

NClO2 Nitryl chloride

2.90

3.79

-0.27

-8.36

-15.90

11.67

21.06

14.37

5

ClO3 O3Cl

43.10

15.74

-3.77

37.37

-64.10

122.02

-4.34

110.91

76

B3H2ClO3 B3O3H2Cl

-313.80

-9.90

-14.44

-

-11.72

-

11.14

14.68

8

ClO4 O4Cl(-)

-81.00

-1.73

8.17

83.47

-47.15

247.46

0.53

319.88

76

HClO4 HOClO3

1.20

6.80

15.14

15.59

-27.39

222.42

2.43

276.75

76

LiC8H20ClO4 Li(I)O4Cl (CEJQIR)

-264.70

8.83

1.22

-

33.81

1.19

-50.72

-4.09

9

LiH10ClO5 Li(+)(H2O)5.Cl

-366.80

-26.02

-16.84

-

-5.94

-58.05

-91.20

-66.06

9

LiC8H20ClO8 Li(I)O6 (FIVTEK) (corrected for ClO4(-) error i

-278.30

10.90

21.06

-

22.75

239.56

21.07

334.84

9

ClF Chlorine fluoride

-12.10

-8.03

-4.64

-2.09

-9.60

1.56

-12.59

20.29

5

HClF Hydrogen chloride fluoride, anion

-142.00

7.79

0.79

10.32

5.31

23.62

19.10

15.82

73

Li2ClF Lithium chloride fluoride

-180.00

-0.52

-4.49

-

7.35

-3.38

-459.26

-3.25

7

CH2ClF Fluorochloromethane

-62.60

4.60

1.80

1.71

5.03

-2.75

-4.91

-5.40

5

ClOF OFCl

12.90

-4.35

3.67

7.79

-15.13

42.95

-19.26

82.06

76

CClOF Carbonyl fluoride chloride

-102.00

8.51

6.82

10.05

8.37

9.98

9.38

9.74

5

ClO2F O2FCl

-8.00

34.64

17.05

22.42

-48.47

178.22

1.48

227.49

76

ClO2F FClO2(-)

-60.90

-9.46

-17.87

1.65

-38.37

100.78

-0.98

138.05

76

ClO3F Perchloryl fluoride

-5.12

28.67

30.39

30.70

19.63

251.58

10.95

328.37

5

ClF2 ClF2

-25.00

13.93

16.07

19.59

19.04

39.03

-2.36

77.58

76

BClF2 Chlorodifluorborane

-211.60

-1.59

-1.69

-

-2.77

-

5.25

9.97

7

CHClF2 Difluorochloromethane

-115.60

4.36

0.75

2.51

5.87

1.33

-1.15

1.16

15

NClF2 NClF2

4.40

-2.69

-4.98

-13.58

-15.92

0.75

-7.13

-7.59

76

ClF3 Chlorine trifluoride

-38.00

6.85

7.09

1.12

15.90

58.19

-3.31

116.69

5

CClF3 Trifluorochloromethane

-169.20

0.56

-2.45

0.30

-0.08

6.51

4.59

9.56

5

C2ClF3 Chlorotrifluoroethene

-132.70

4.97

2.29

6.21

7.35

3.85

0.91

1.73

76

ClF5 Chlorine pentafluoride

-54.00

-5.39

-13.09

6.15

1.01

146.95

3.30

261.68

5

C2ClF5 Chloropentafluoroethane

-266.30

-1.90

-3.74

0.57

1.55

10.52

15.59

18.58

7

C6ClF5 Chloropentafluorobenzene

-193.50

-8.28

-10.04

-1.80

1.19

0.63

-8.70

-8.42

7

C9H4ClOF15 1,1,2-Trifluoro-2-chloroethyl dodecafluorohepty

-810.68

4.50

4.25

14.79

24.28

40.63

84.72

84.89

7

C9H4ClOF15 1,1,2-Trifluoro-2-chloroethyl perfluoroheptylet

-810.70

6.56

3.91

15.15

24.99

40.15

83.06

82.87

7

NaCl Sodium chloride, cation

165.20

15.43

-13.39

-

-3.97

-3.56

5.96

1.60

3

NaCl Sodium chloride

-43.36

7.38

-6.04

-

3.01

2.95

7.30

-4.14

7

Na2Cl Disodium chloride, cation

60.20

14.36

-10.87

-

-5.80

0.14

13.95

-1.04

63

MgCl Magnesium chloride

-10.30

5.39

-3.99

-

-22.92

-9.16

-2.72

-12.54

5

MgHCl Magnesium hydride chloride

-29.90

-7.13

3.33

-

8.11

5.00

14.70

4.27

64

MgClF Magnesium chloride fluoride

-138.10

24.54

22.28

-

19.80

15.59

15.98

10.28

64

AlCl Aluminum chloride, cation

206.00

14.77

-11.16

-

-8.47

-26.34

-36.39

-31.75

5

AlCl Aluminum chloride

-12.30

3.51

-13.02

-

6.82

-8.55

-0.44

-15.55

5

AlClO Aluminum chloride oxide

-83.20

6.76

6.39

-

10.78

16.76

4.61

14.51

5

AlClF Aluminum chloride fluoride, cation

66.00

13.15

-1.62

-

8.95

-5.25

-7.93

-2.50

5

AlClF AlClF

-117.00

12.15

11.82

-

0.96

-3.54

-3.10

-7.75

5

AlClF2 Aluminum chloride difluoride

-238.80

-7.59

-3.80

-

4.21

2.60

-4.16

-2.86

5

SiCl Silicon chloride

45.30

1.28

-1.50

-

-15.54

-18.03

-13.56

-15.64

3

SiH3Cl Chlorosilane

-32.40

3.22

1.16

-

4.77

-5.28

0.82

-11.55

74

SiC2H7Cl Chlorodimethylsilane

-69.90

5.53

3.38

-

6.15

-0.11

0.70

-3.17

70

SiC3H9Cl Chlorotrimethylsilane

-84.60

5.99

5.65

-

2.98

-0.25

-2.20

-2.85

15

SiC3H9Cl SiC3Cl (GUHHAS)

-88.20

9.60

9.25

-

6.58

3.35

1.40

0.76

9

SiClF4 SiF4Cl, anion

-465.30

-3.75

-6.02

-

0.08

7.96

4.67

17.46

73

PCl Phosphorus chloride

25.60

22.26

5.16

-12.87

-6.76

-15.05

-0.04

-8.17

76

PClO Phosphorus monoxide monochloride

-64.70

8.07

6.13

-5.19

-11.71

-0.41

-8.05

-10.11

76

SCl SCl

41.80

-12.80

-14.09

-25.23

-15.87

-24.90

-17.75

-26.32

76

CH3SCl CH3SCl

-10.10

2.65

3.84

-10.72

-1.76

-7.81

0.77

-11.12

9

C6H5SCl C6H5SCl

25.30

-3.91

-2.81

-11.95

-2.19

-11.53

-3.19

-16.32

76

SClO SOCl

-17.40

-7.67

-11.26

-19.02

-15.28

-21.50

-5.66

-0.48

76

HSClO3 HOSO2Cl

-133.00

1.35

6.21

-1.02

-2.54

6.79

3.19

148.56

76

SClF5 SF5Cl

-248.30

5.36

-7.03

18.36

4.83

-1.68

20.08

303.15

76

Cl2 Chlorine

0.00

4.93

-0.42

-7.28

-11.58

-14.17

-3.00

-10.68

2

HCl2 Hydrogen dichloride, anion

-100.20

-5.15

-20.52

-7.54

-10.82

5.79

23.48

5.40

7

Li2Cl2 Lithium chloride, dimer

-141.90

5.89

-10.46

-

-23.31

-1.74

-960.62

1.75

3

BeCl2 Beryllium dichloride

-86.10

23.09

-3.65

-

-0.39

3.38

-3.14

-3.75

5

BHCl2 BHCl2

-64.40

10.55

9.14

-

12.33

-

-2.66

6.30

9

BHCl2 Dichloroborane (1)

-59.30

5.45

4.04

-

7.23

-

-7.76

1.20

7

CCl2 Dichloromethylene

57.00

-13.81

-12.77

-4.21

0.43

-8.57

-11.96

0.61

5

CHCl2 CHCl2(+)

212.00

9.98

-1.04

3.36

-11.00

-2.95

-6.79

14.09

76

CH2Cl2 Dichloromethane

-22.96

4.75

5.09

1.78

5.80

-2.91

-1.82

-5.09

15

C2Cl2 Dichloroacetylene

51.00

6.61

-0.06

-11.77

-9.00

-9.43

1.71

-2.43

7

C2H2Cl2 1,1-Dichloroethylene

0.60

-0.44

-1.92

0.71

2.48

-0.68

-1.01

-0.63

76

C2H2Cl2 cis-Dichloroethylene

1.00

-0.75

-0.08

-0.38

2.96

-4.34

-1.05

-3.67

5

C2H2Cl2 trans-1,2-Dichloroethylene

1.10

-1.28

-2.50

-1.73

2.43

-4.57

-2.44

-4.86

76

C2H2Cl2 trans-Dichloroethylene

1.20

-1.38

-2.60

-1.83

2.33

-4.67

-2.54

-4.96

5

C2H4Cl2 1,1-Dichloroethane

-30.50

-1.06

-0.48

-1.15

3.94

-0.63

-0.39

-2.07

76

C2H4Cl2 trans-1,2-Dichloroethane

-30.30

0.38

0.68

-3.37

5.59

-3.55

-0.98

-6.12

76

C3H6Cl2 1,2-Dichloropropane

-38.90

-1.51

-0.59

-3.72

6.69

0.27

4.34

-0.24

76

C6H4Cl2 1,2-Dichlorobenzene

7.89

-2.03

-0.31

0.25

3.17

1.25

0.78

0.58

7

C6H4Cl2 1,3-Dichlorobenzene

6.72

-2.31

-2.58

-0.41

3.40

1.39

0.04

-0.24

7

C6H4Cl2 1,4-Dichlorobenzene

5.88

-1.54

-1.72

0.19

4.16

2.01

0.69

0.43

7

BeC4N2H6Cl2 Be(II)Cl2N2 (MECYBC)

-69.80

-1.44

-12.08

-

-51.47

-45.99

-29.89

-33.03

9

BeC8N2H22Cl2 Be(II)Cl2N2 (VALHAS)

-174.30

-2.83

7.22

-

-80.12

17.20

33.79

27.38

9

Cl2O Chlorine monoxide

21.00

-16.11

-12.47

-11.89

-37.26

-1.54

-4.98

10.29

7

CCl2O Carbonyl chloride

-52.60

4.74

2.14

2.60

3.50

5.24

2.44

-0.06

5

BeC4H10Cl2O Be(II)Cl2 (ETBECL)

-176.50

7.98

3.10

-

-35.18

-12.31

16.79

13.00

9

Cl2O2 Cl2O2

29.70

-15.04

-13.68

-10.88

-27.42

3.69

7.30

12.02

76

C2Cl2O2 Oxalyl chloride

-80.25

4.26

3.96

1.71

3.64

11.67

4.09

0.96

7

BeC8H20Cl2O2 Be(II)Cl2O2 (ETBECL01)

-253.10

-7.27

3.83

-

-52.17

-30.35

41.37

34.12

9

C3NH5Cl2O2 1,1-Dichloro-1-nitro-propane

-40.20

4.71

5.75

7.46

9.39

17.41

34.83

34.85

7

B3HCl2O3 B3O3HCl2

-353.40

-6.69

-10.19

-

-2.35

-

19.95

27.33

9

Cl2O7 Chlorine heptoxide

65.00

-4.42

12.48

317.54

-90.28

461.54

-7.45

558.68

3

C2N4Cl2O8 1,1',2,2'-Tetranitro-1,2-dichloroethane

8.60

-8.38

-2.01

-6.86

-7.58

35.20

97.59

93.95

7

C3N4H2Cl2O8 1,3-Dichloro-1,1,3,3-tetranitropropane

-17.60

3.46

9.05

5.56

9.39

46.22

112.02

108.20

7

BCl2F Dichlorofluorborane

-154.00

0.43

0.99

-

4.66

-

-0.56

9.89

7

CHCl2F Fluorodichloromethane

-67.70

2.41

0.59

3.36

5.70

2.45

-4.01

-1.52

56

CCl2F2 Difluorodichloromethane

-117.50

-2.64

-4.36

3.69

1.42

10.45

-0.42

7.30

5

C2Cl2F4 1,2-Dichloro 1,1,2,2-tetrafluoroethane

-223.90

1.70

0.13

13.40

14.44

29.88

22.23

32.05

7

Na2Cl2 Sodium chloride, dimer

-135.34

14.02

22.77

-

2.77

0.83

26.90

0.49

7

MgCl2 Magnesium dichloride

-93.80

11.54

3.81

-

11.47

5.06

10.81

1.30

5

MgC8H20Cl2O6 Mg(II)O4Cl2 (CEXWUX10)

-481.00

-7.51

-0.69

-

15.34

-17.80

8.60

1.46

9

Mg2C18H30Cl2O2Mg(II)2(Cp)2Cl4O2 (LAKLEO)

-247.90

-15.63

1.65

-

34.62

-27.67

60.63

15.19

9

AlCl2 AlCl2, cation

115.00

-6.34

-3.25

-

9.33

-10.82

-21.08

3.92

5

AlCl2 Aluminum dichloride

-67.00

6.92

24.04

-

-1.20

-2.86

14.08

-3.96

5

AlCl2 Aluminum dichloride, anion

-115.00

-5.78

-14.62

-

-29.98

0.81

6.03

-15.61

5

AlCl2F Aluminum dichloride fluoride

-189.00

-3.65

-2.56

-

11.02

2.31

-6.37

-2.37

5

SiCl2 Silicon dichloride

-40.60

21.34

1.43

-

-8.84

74.13

-4.18

-5.71

74

SiH2Cl2 Dichlorosilane

-75.30

7.81

3.29

-

5.80

-5.44

2.40

-8.18

74

SiCH4Cl2 Dichloromethylsilane

-96.00

9.35

4.79

-

7.08

-2.48

3.61

-1.45

15

SiC2H6Cl2 Dichlorodimethylsilane

-109.50

6.19

3.33

-

1.48

-5.22

-0.92

-1.76

23

PCl2 Phosphorus dichloride

-21.30

4.74

-7.35

-19.98

-19.05

-26.50

-13.81

-28.76

76

C2PH5Cl2 PCl2(C2H5)

-66.00

11.77

-2.41

-9.22

-7.84

-5.96

-4.35

-20.51

76

PCl2O OPCl2

-70.90

-4.68

-4.84

-29.29

-25.17

-16.06

-34.18

-7.66

76

CPH3Cl2O Methylphosphonic dichloride

-133.10

13.57

14.96

7.82

4.26

18.59

2.83

58.55

15

CPH3Cl2O Methylphosphonodichloride

-124.10

3.27

5.59

-1.15

-4.79

9.27

-7.64

48.66

80

C2PH5Cl2O Ethylphosphonic dichloride

-136.40

11.77

13.37

9.72

6.96

20.47

0.10

54.36

15

SCl2 Sulfur dichloride

-4.20

2.59

2.31

-18.13

-6.75

-22.06

-4.83

-19.66

5

SCl2O Thionyl chloride

-50.80

4.93

4.19

-13.04

3.18

-13.53

8.15

28.61

41

SCl2O2 Sulfuryl chloride

-86.20

2.89

4.74

7.09

5.25

16.87

7.25

130.78

5

S2Cl2 ClSSCl

-4.00

-0.76

2.41

-14.37

-3.68

-20.58

-3.23

-16.81

5

Cl3 Cl3(-)

-72.50

-5.72

-19.78

-55.79

-18.57

-18.37

2.96

-39.90

76

Li3Cl3 Lithium chloride, trimer

-227.40

9.74

-14.48

-

-46.26

-7.13

-1516.23

-11.06

9

BCl3 Boron trichloride

-96.40

2.95

4.30

-

6.83

-

-9.55

8.94

8

CHCl3 Chloroform

-24.66

4.74

3.69

2.74

3.76

-4.37

-4.48

-4.31

56

C2HCl3 Trichloroethylene

-2.00

-1.60

-3.10

-1.59

-0.36

-6.45

-3.75

-4.43

5

C2H3Cl3 1,1,1-Trichloroethane

-35.50

-0.81

-1.35

1.69

3.55

3.53

1.17

4.00

15

C2H3Cl3 1,2,2-Trichloroethane

-35.42

1.71

2.59

-0.55

7.70

-1.82

1.83

-2.40

7

C6H3Cl3 1,2,3-Trichlorobenzene

1.97

-2.79

-0.14

0.56

3.67

2.12

2.30

2.36

7

C6H3Cl3 1,2,4-Trichlorobenzene

1.16

-3.21

-2.47

-0.35

3.56

1.68

1.08

0.98

7

C6H3Cl3 1,3,5-Trichlorobenzene

-0.61

-2.68

-3.99

-0.02

4.51

2.70

1.17

1.00

7

BeC2NH7Cl3 Be(II)Cl3N(-) (FASQUM)

-223.10

3.98

7.52

-

-63.33

3.73

7.91

0.48

9

B3N3H3Cl3 B3N3Cl3H3

-237.70

-1.91

-2.10

-

12.47

-

7.13

12.66

8

C2HCl3O Trichloroacetaldehyde

-47.00

-1.01

0.54

-2.98

-4.73

-2.58

-5.04

-2.38

76

B3Cl3O3 B3O3Cl3

-390.10

-5.96

-8.31

-

4.26

-

26.11

37.62

8

CCl3F Fluorotrichloromethane

-69.00

-1.89

-2.77

5.51

1.64

8.06

-4.89

3.74

5

C2Cl3F3 1,1',2-Trichloro-1,2,2'-trifluoroethane

-173.70

-1.21

-0.52

12.52

9.29

22.31

17.14

22.83

7

AlCl3 Aluminum trichloride

-139.72

-1.97

-0.22

-

17.63

-0.59

-9.47

-0.64

5

AlC3NH9Cl3 Al(III)Cl3N (CMAMAL01)

-189.10

19.29

1.09

-

21.29

36.94

37.49

37.95

9

SiCl3 Trichlorosilyl

-76.00

-13.92

-3.91

-

-18.18

-8.63

-13.30

-13.02

68

SiHCl3 Trichlorosilane

-119.30

15.14

6.71

-

6.58

-5.87

5.55

1.42

74

SiCH3Cl3 Trichloromethylsilane

-131.20

8.21

1.73

-

-1.68

-12.49

-0.85

0.56

23

PCl3 Phosphorus trichloride (+)

161.30

-9.79

-16.99

-15.19

-18.70

-17.30

-32.57

5.32

76

PCl3 Phosphorus trichloride

-69.00

5.40

-5.60

-13.85

-19.48

-20.06

-12.41

-27.45

5

PCl3O Phosphorus oxychloride

-132.80

3.04

10.97

10.17

-7.40

14.82

-8.28

53.17

3

SCl3 Sulfur trichloride

8.80

-17.84

-22.58

-63.57

-29.63

-70.84

-12.83

-43.15

76

SCl3O SOCl3

-47.50

2.23

-2.27

-33.12

-0.89

-24.86

9.03

44.71

76

PSCl3 Phosphorus thiochloride

-69.50

1.08

-11.20

13.12

9.27

37.19

-11.00

41.11

76

B2Cl4 B2Cl4

-117.10

7.49

9.64

-

2.08

-

-15.64

6.91

8

CCl4 Carbon tetrachloride

-22.90

1.43

-0.46

2.42

-3.09

-5.26

-9.63

-2.62

5

C2Cl4 Tetrachloroethylene

-2.70

-3.76

-5.43

-3.88

-5.42

-9.78

-6.67

-5.33

15

C2H2Cl4 1,1,2,2-Tetrachloroethane

-37.20

1.13

2.85

-0.29

7.05

-2.33

2.27

-0.57

7

C2H2Cl4 1,2,2,2-Tetrachloroethane

-32.42

-4.43

-2.33

-3.01

0.49

-4.26

-2.63

-2.13

7

C6H2Cl4 1,2,3,4-Tetrachlorobenzene

-6.07

-0.86

2.63

3.33

6.39

5.37

6.29

6.78

7

C6H2Cl4 1,2,3,5-Tetrachlorobenzene

-8.34

0.32

1.84

4.20

7.84

6.63

6.75

7.05

7

C6H2Cl4 1,2,4,5-Tetrachlorobenzene

-7.80

-0.15

1.46

3.64

7.29

5.80

6.03

6.24

7

C2Cl4O2 Trichloroacetyl chloride

-60.50

-11.76

-8.71

-4.91

-21.54

4.94

2.76

11.50

7

C6Cl4O2 2,3,5,6-Tetrachloro-1,4-benzoquinone

-44.40

-6.62

-5.71

-6.96

-7.03

5.59

-1.97

-0.35

76

MgCl4 Mg(II)Cl4(2-) (DUPCOG)

-234.80

3.10

-1.83

-

-8.04

6.86

-7.44

-15.76

9

Mg2Cl4 Magnesium dichloride, dimer

-228.10

15.26

6.82

-

-3.99

-3.76

19.36

-0.92

5

AlCl4 Al(III)Cl4(-) (CALZUK)

-275.10

4.03

5.07

-

16.26

24.47

6.82

1.73

9

Al2C2H6Cl4 Al(III)CCl3 (MALCLD)

-237.90

-3.17

-6.53

-

0.56

-11.85

18.93

1.46

9

Al2C4N2H12Cl4 Al(III)Cl2N2 (MADALC10)

-281.00

52.36

0.24

-

21.27

31.15

39.48

25.17

9

SiCl4 Silicon tetrachloride

-158.40

17.44

8.30

-

1.97

-12.52

4.48

10.76

5

SiC10N2H10Cl4 SiCl4N2 (JEPCOW)

-93.40

-39.60

-22.69

-

-31.89

-11.62

37.38

-0.91

9

Si2CNH5Cl4 Si2Cl6H2N (GILQEX)

-184.00

0.34

-7.07

-

-17.68

-24.40

5.82

-22.44

9

PCl4 Phosphorus tetrachloride

-55.90

-3.65

-20.70

-60.77

-47.53

-55.70

-39.14

-48.80

76

SCl4 Sulfur tetrachloride

-0.70

-7.21

-12.95

-73.85

-19.13

-82.03

15.11

-32.65

76

SCl4O SOCl4

-55.70

27.26

27.96

-32.56

26.16

51.49

41.23

142.43

76

C2HCl5 Pentachloroethane

-33.90

-4.47

0.15

-1.82

0.45

-4.17

-0.94

0.82

76

C6HCl5 Pentachlorobenzene

-9.56

-2.96

1.25

2.07

4.70

4.50

6.22

7.24

7

C6HCl5O Pentachlorophenol

-53.80

-0.28

3.88

1.88

5.41

8.95

8.36

7.37

76

SiCl5 Silicon pentachloride, anion

-237.20

-6.66

-8.06

-

-17.47

-30.42

-0.26

-19.33

73

PCl5 Phosphorus pentachloride

-86.10

21.53

-4.46

0.01

-25.51

14.27

-4.56

44.13

5

SCl5 Sulfur pentachloride

-8.60

7.32

1.52

-75.78

0.67

-23.99

24.23

42.51

76

Be2Cl6 Be(II)2Cl6(2-) (EQUNUZ)

-357.20

11.33

-0.08

-

-105.82

-31.98

-29.25

-32.88

9

C2Cl6 Hexachloroethane

-34.50

-5.94

1.38

0.00

-2.02

-1.35

0.46

7.10

15

C6Cl6 Hexachlorobenzene

-8.60

-8.21

-1.42

-2.09

-0.60

0.66

3.91

5.92

15

C6H6Cl6 gamma Hexachlorocyclohexane

-70.70

-5.22

3.46

-5.79

18.18

6.33

27.98

18.21

7

Al2Cl6 Aluminum trichloride dimer

-309.70

-13.14

0.06

-

-1.54

-9.26

13.43

14.39

5

Si2Cl6 Hexachlorodisilane

-243.50

18.62

15.58

-

13.75

1.88

13.16

30.78

75

P3N3Cl6 Hexachloro-1,3,5,2,4,6-triazatriphosphorine

-175.90

-12.17

8.58

-47.11

-16.89

-24.71

-20.93

113.21

76

SCl6 Sulfur hexachloride

21.90

-15.87

-5.65

0.13

-11.63

12.86

5.80

96.39

87

Si2C2Cl8 Si2Cl6C2 (FAZKUM)

-222.60

-24.69

-6.80

-

-19.25

-40.84

-11.14

-17.27

9

Ar Argon, atom

0.00

0.00

0.00

-

-

-

-

-

1

K Potassium, cation

121.40

12.74

-12.32

-

-1.75

-1.68

-

-16.04

7

K Potassium, atom

21.42

0.00

0.00

-

0.00

0.00

-

0.00

1

KH Potassium hydride

29.40

48.41

0.08

-

-3.67

2.82

-

25.67

7

KCN Potassium cyanide

19.00

4.25

11.72

-

-0.02

3.48

-

0.49

7

KHO Potassium hydroxide

-55.60

4.31

9.28

-

11.24

15.29

-

-1.40

5

KH3O2 KOH.H2O

-99.90

-22.91

-16.68

-

-16.25

-18.63

-

-37.64

9

KH4O2 K(+)(H2O)2

-17.10

7.24

3.04

-

-3.23

-12.97

-

-48.60

9

KBO2 KBO2

-161.10

12.80

1.97

-

-0.70

-

-

1.89

5

KH5O3 KOH.2H2O

-156.20

-30.59

-15.67

-

-23.54

-31.50

-

-60.82

9

KH6O3 K(+)(H2O)3

-80.20

0.81

7.37

-

-8.20

-22.15

-

-70.69

9

KH8O4 K(+)(H2O)4

-140.70

-6.50

9.84

-

-14.11

-31.90

-

-93.80

9

KH10O5 K(+)(H2O)5

-198.20

-15.33

4.82

-

-16.79

-42.98

-

-100.77

9

KCH5O5 KHCO3.2H2O

-296.30

-5.04

-9.98

-

-18.52

-23.66

-

-58.69

9

KNH4O5 KNO3.2H2O

-199.30

1.70

-5.10

-

-25.55

-24.77

-

-62.32

9

KH11O6 K(+)(H2O)5.OH

-370.80

-41.00

-0.02

-

-13.27

-37.80

-

-53.40

9

KH12O6 K(I)(H2O)6(+) (GUGNUR)

-256.10

-21.94

-6.47

-

-20.90

-58.27

-

-122.35

9

KC12H24O6 K(I)O6(+) (AQEPIV)

-187.20

23.37

10.41

-

3.66

-37.60

-

-31.97

9

KC16NH28O6 K(I)O6N (YAKWOX)

-240.50

-5.93

-8.88

-

-6.88

-37.02

-

-0.28

9

KC18N2H36O6 K(I)O6N2(+) (GAZGIX)

-175.10

8.47

-0.55

-

-5.17

-44.71

-

7.76

9

KC20H31O7 K(I)O7 (LEGXOK)

-289.70

0.74

-18.78

-

4.59

-38.80

-

19.67

9

KF Potassium fluoride

-78.10

5.63

3.24

-

10.70

15.17

-

18.07

5

KH10O5F K(+)(H2O)5.F

-397.90

-14.56

7.94

-

13.37

-38.35

-

-9.19

9

KBeF3 Potassium trifluoroberyllate

-331.00

-2.95

-0.01

-

-5.07

-15.17

-

-12.61

3

KHSO4 KHSO4 (corrected for PW91D error in H2SO4)

-208.40

0.68

-11.02

-

-23.07

-26.25

-

52.59

9

KC17N3H32SO5 K(I)O5N3 (POZTCK)

-201.80

-0.15

-13.84

-

-8.92

-90.23

-

-41.83

9

KH5SO6 KHSO4.2H2O (corrected for PW91D error in H2SO4)

-331.00

-13.84

-7.68

-

-35.48

-51.02

-

11.03

9

KC16H33SO6 K(I)O6S (RUXVAH)

-299.50

6.14

6.89

-

-4.52

-105.32

-

-73.55

9

KCl Potassium chloride

-51.18

7.85

-2.17

-

3.87

4.23

-

-1.18

3

KH10ClO5 K(+)(H2O)5.Cl

-361.90

-31.89

-3.31

-

-11.96

-46.63

-

-76.93

9

K2 Potassium, dimer

29.57

-3.55

-414.68

-

-2.14

0.08

-

0.87

3

K2F2 Potassium fluoride, dimer

-206.20

1.99

4.91

-

-0.12

4.11

-

2.36

7

K2S Potassium sulfide

-9.90

-5.14

-3.38

-

-27.09

-154.92

-

-180.66

9

K2SO4 Potassium sulfate

-261.50

33.33

9.08

-

0.92

3.38

-

16.60

56

K2Cl2 Potassium chloride, dimer

-147.60

14.73

2.08

-

-1.18

-3.85

-

-10.91

7

Ca Calcium, dication

460.30

22.59

-53.01

-

-3.77

1.66

-

3.19

3

Ca Calcium, cation

185.10

-13.61

-26.18

-

-4.39

-6.98

-

-7.37

3

Ca Calcium, atom

42.60

-23.70

-26.97

-

-9.05

-5.89

-

-4.53

1

CaH Calcium hydride

54.70

17.21

5.16

-

9.39

9.33

-

3.93

3

CaC6N6H24 Calcium trisethylenediamine

204.60

41.24

12.03

-

142.96

205.71

-

219.22

9

CaO Calcium oxide

10.50

21.09

15.59

-

11.58

10.74

-

2.30

90

CaHO Calcium monohydroxide

-46.30

-3.42

-7.68

-

-0.85

-4.08

-

-5.94

7

CaH2O2 Calcium hydroxide

-146.00

-0.36

12.49

-

5.48

1.69

-

-1.15

7

CaC16H22O2 Ca(II)(Cp)2O2 (TEYYIF)

-95.70

-16.61

4.28

-

119.25

********

-

229.81

9

CaC16H24O2 Ca(II)(Cp)2O2 (SEHPEA)

-102.80

-18.91

1.19

-

110.46

238.85

-

225.48

9

CaC8H10O4 Ca(II)O2 (TASFOI)

-253.40

-31.84

-14.30

-

-36.10

12.54

-

25.84

9

CaH10O6 Ca(OH)2.(H2O)4

-403.60

-23.11

-9.01

-

-52.49

-53.15

-

1.23

9

CaH11O6 Ca(++)(H2O)5.OH

-279.10

-13.59

-7.23

-

-63.98

-72.97

-

-14.70

9

CaH12O6 Ca(II)(H2O)6(2+) (BIHNIQ)

-77.40

-12.58

-9.59

-

-68.13

-81.95

-

-26.53

9

CaC10H18O6 Ca(II)O6 (BOLTIF)

-403.00

-54.35

-12.78

-

-47.88

32.59

-

60.77

9

CaC10N2H12O8 Ca(++)(Edta)

-479.30

-40.73

-6.74

-

-1.73

117.59

-

133.58

9

CaC10N4H14O8 Ca(II)O6N2 (LINYAI)

-412.00

-43.14

-1.30

-

-40.67

37.77

-

116.70

9

CaC4N2H12O10 Ca(II)O8 (GEBPAE)

-611.40

-43.73

11.28

-

-66.36

-14.27

-

59.01

9

CaC6H3O12 Calcium hydrogen trisoxalate

-697.20

-30.12

24.59

-

-78.51

23.31

-

21.54

9

CaC16N2H32O12 Ca(II)O10 (DUJJOH)

-477.10

-29.80

-3.70

-

-47.95

114.88

-

256.87

9

CaF Calcium monofluoride

-65.00

1.19

-1.44

-

-3.04

-6.22

-

-7.48

3

CaH10O5F Ca(++)(H2O)5.F

-306.60

0.26

18.34

-

-55.92

-62.53

-

-7.42

9

CaF2 Calcium difluoride

-186.80

18.13

30.65

-

0.97

1.98

-

4.07

3

CaS Calcium sulfide

29.50

-28.82

0.05

-

-4.82

-6.61

-

-5.46

7

CaH4S2 Ca(++)(H2S)2

386.50

-20.75

-0.83

-

-17.44

10.54

-

32.11

9

CaC22N6H18S2O Ca(II)N6O (BUKZUC)

25.10

6.54

8.42

-

95.39

170.97

-

151.13

9

CaCl Calcium monochloride

-23.40

3.43

-16.42

-

-10.03

-7.79

-

-9.27

3

CaHClO Calcium hydroxide fluoride

-129.00

10.76

9.05

-

2.97

0.65

-

-0.16

90

CaH10ClO5 Ca(++)(H2O)5.Cl

-264.60

-9.71

-5.11

-

-64.56

-65.14

-

-11.00

9

CaCl2 Calcium dichloride

-112.70

27.32

8.78

-

4.97

3.53

-

4.62

3

CaH4Cl4O2 Ca(II)Cl4O2(2-) (DILXOL)

-377.70

5.07

-2.73

-

-60.71

-8.45

-

22.86

9

Ca2C12H28Cl2O1Ca(II)2O12Cl2(2+) (NADQEP)

-571.60

-116.46

-21.94

-

-204.86

-42.09

-

9.94

9

Sc Scandium, cation

258.10

-73.19

-44.33

-

-

-

-

-

7

Sc Scandium, atom

90.30

-44.44

-33.61

-

-

-

-

-

1

Sc Scandium, anion

86.00

5.02

-53.83

-

-

-

-

-

7

ScC10H10 Bicyclopentadienyl scandium

21.01

4.42

21.86

-

-

-

-

-

9

ScC11H13 Sc(III)Cp2Me (FEDSUC a)

-1.10

-20.18

14.31

-

-

-

-

-

9

ScC12H15 Sc(III)C11 (BEBRUW a)

-3.10

-22.82

10.97

-

-

-

-

-

9

ScC15H15 Tricyclopentadienyl Scandium(III)

20.00

-3.54

5.04

-

-

-

-

-

7

ScC4N4 Scandium(II) tetracyanide 2E

0.00

0.00

0.00

-

-

-

-

-

91

ScC21N4H15 Sc(III)N4C (LAXCES a)

50.40

17.24

10.59

-

-

-

-

-

9

ScN6H18 Sc(II)(NH3)6

196.80

10.48

1.42

-

-

-

-

-

9

ScC6N6 Sc(III)(CN)6

203.00

-91.19

-41.99

-

-

-

-

-

9

ScC6N6 Sc(II)(CN)6 2T2g

0.00

0.00

0.00

-

-

-

-

-

91

ScO Scandium monoxide

-44.81

9.79

15.33

-

-

-

-

-

7

ScH12O6 Sc(II)(H2O)6

-40.90

-1.03

17.27

-

-

-

-

-

9

ScC15H21O6 Sc(III)(Acac)3 (ACACSC)

-427.00

-10.07

-18.43

-

-

-

-

-

9

ScC28H21O8 Sc(III)O6 (HTROPS01)

-322.00

35.19

25.42

-

-

-

-

-

9

ScH18O9 Sc(III)O6(3+) (NINMIG)

23.20

-38.04

-31.77

-

-

-

-

-

9

ScC15N6H11O9 Sc(III)O6N3 (DITFOB)

-191.60

55.80

2.80

-

-

-

-

-

9

ScN3H4O11 Sc(III)O8 (SEZFOS)

-382.90

34.20

9.17

-

-

-

-

-

9

ScN3H6O12 Sc(III)O9 (JAKVOG)

-438.50

32.83

25.59

-

-

-

-

-

9

ScF Scandium fluoride

-30.31

16.81

-12.01

-

-

-

-

-

9

ScOF Scandium(III) oxide fluoride

-142.22

-2.47

19.21

-

-

-

-

-

9

ScF3 Scandium trifluoride

-304.42

49.23

-5.07

-

-

-

-

-

9

ScF4 Scandium(III) tetrafluoride

-473.90

52.25

1.41

-

-

-

-

-

7

ScF4 Scandium(II) tetrafluoride 2E

0.00

0.00

0.00

-

-

-

-

-

91

ScF6 Scandium(II) hexafluoride

10.00

28.01

-0.05

-

-

-

-

-

13

ScF6 Scandium(II) hexafluoride 2T2g

0.00

0.00

0.00

-

-

-

-

-

91

ScC6N6S6 Sc(III)N6(3-) (BUQMOP)

-15.10

-49.73

0.12

-

-

-

-

-

9

ScCl Scandium(I) chloride

13.20

-4.42

-3.30

-

-

-

-

-

9

ScClO Scandium(III) oxide chloride

-102.05

-7.89

18.51

-

-

-

-

-

9

ScC12NH23ClO5 Sc(III)ClO5N(2+) (TUVXOX)

-6.40

30.60

-24.83

-

-

-

-

-

9

ScC10H20Cl2O5 Sc(III)O5Cl2(+) (WATJAC)

-254.80

28.57

-8.14

-

-

-

-

-

9

ScCl3 Scandium trichloride

-167.39

24.12

5.10

-

-

-

-

-

9

ScC9N3H21Cl3 Sc(III)N3Cl3 (NEZWEU)

-213.70

-7.20

-10.88

-

-

-

-

-

9

ScC6NH13Cl3O2 Sc(III)NCl3O2 (CORLAW)

-277.80

12.43

-2.47

-

-

-

-

-

9

ScH6Cl3O3 Sc(III)Cl3O3 (TUVYAK)

-375.50

3.36

-16.39

-

-

-

-

-

9

ScC6H14Cl3O3 Sc(III)O3Cl3 (CORNIG)

-336.70

21.59

3.39

-

-

-

-

-

9

ScCl4 Scandium(II) tetrachloride 2E

0.00

0.00

0.00

-

-

-

-

-

91

Sc2 Scandium, dimer

144.70

16.66

6.89

-

-

-

-

-

9

Sc2C22H20 Sc(III)2Cp4C2 (SIZNIY_a)

46.10

13.39

27.10

-

-

-

-

-

9

Sc2F4 Sc2F4

-373.60

40.77

5.04

-

-

-

-

-

9

Sc3C30H30F3 Sc(III)3Cp6F3 (DOFGAG)

-365.80

29.98

-7.72

-

-

-

-

-

9

Ti Titanium, cation

268.94

90.75

0.05

-

-

-

-

-

7

Ti Titanium, atom

112.30

0.00

0.00

-

-

-

-

-

7

TiH4 TiH4

83.70

-1.75

34.53

-

-

-

-

-

9

TiC10H10 Ti(C5H5)2 D5d

-2.75

19.74

26.97

-

-

-

-

-

7

TiC12H16 Bicyclopentadienyl dimethyl titanium

12.20

24.87

30.12

-

-

-

-

-

7

TiC20H16 Ti(IV)C14

82.20

-13.51

-13.41

-

-

-

-

-

9

TiC20H44 Titanium (neo-C5H11)4

-45.50

-17.08

-37.44

-

-

-

-

-

92

TiC22H20 Bicyclopentadienyl biphenyl titanium

83.70

-0.07

-5.81

-

-

-

-

-

7

TiC24H24 Ti(Cp)2(CH2C6H5)2

66.70

12.53

11.05

-

-

-

-

-

92

TiC24H24 Ti(Cp)2(m-Tol)2

62.70

0.97

-5.20

-

-

-

-

-

92

TiC24H24 Ti(Cp)2(p-Tol)2

63.30

1.13

-4.54

-

-

-

-

-

92

TiC28H28 Tetrabenzyl titanium

111.70

-20.56

-10.88

-

-

-

-

-

7

TiC28H28 Ti(CH2C6H5)4

111.70

-21.57

-11.73

-

-

-

-

-

92

TiC16N4H40 Titanium tetra(diethylamine)

-93.76

-9.59

-2.55

-

-

-

-

-

7

TiN6H18 Ti(II)(NH3)6

251.20

28.47

12.28

-

-

-

-

-

9

TiC6N6 Ti(III)(CN)6 2T2g

0.00

0.00

0.00

-

-

-

-

-

91

TiO Titanium monoxide

13.00

4.10

-5.32

-

-

-

-

-

7

TiO2 Titanium dioxide

-73.00

3.08

-6.80

-

-

-

-

-

7

TiC22H20O2 Ti(Cp)2(OC6H5)2

-71.10

-4.08

3.18

-

-

-

-

-

92

TiC24H24O2 Ti(Cp)2(2-MeC6H4O)2

-82.50

-8.99

1.78

-

-

-

-

-

92

TiC24H24O2 Ti(Cp)2(3-MeC6H4O)2

-72.80

-22.81

-16.37

-

-

-

-

-

92

TiC24H24O2 Ti(Cp)2(4-MeC6H4O)2

-82.40

-11.02

-3.59

-

-

-

-

-

92

TiC24H24O2 Ti(Cp)2(4-MeOC6H4)2

2.90

1.57

-5.41

-

-

-

-

-

92

TiC12H28O4 Titanium tetraisopropoxide

-360.40

-13.22

-13.70

-

-

-

-

-

7

TiC12H28O4 Titanium tetrapropoxide

-355.74

-2.63

-1.43

-

-

-

-

-

7

TiC16H36O4 Ti(O-s-C4H9)4

-382.50

-9.63

-4.95

-

-

-

-

-

7

TiC16H36O4 Ti(O-t-butyl)4

-395.65

-8.40

-7.97

-

-

-

-

-

7

TiC16H36O4 Titanium tetra-n-butoxide

-377.15

-1.14

1.09

-

-

-

-

-

7

TiC20H44O4 Ti(O-n-C5H11)4

-397.30

-2.16

0.98

-

-

-

-

-

92

TiC20H44O4 Ti(O-neo-C5H11)4

-436.00

34.42

40.94

-

-

-

-

-

92

TiC24H20O4 Ti(Cp)2(O(CO)C6H5)2

-162.20

5.49

13.79

-

-

-

-

-

92

TiH12O6 d1 [Ti(III)(H2O)6]3+ 2Tg

0.00

0.00

0.00

-

-

-

-

-

93

TiH12O6 Ti(II)(H2O)6

27.70

-22.50

-33.20

-

-

-

-

-

9

TiF TiF

-16.00

-28.79

-8.81

-

-

-

-

-

7

TiOF TiFO

-103.50

-15.38

-18.47

-

-

-

-

-

7

TiF2 Titanium difluoride

-164.50

20.94

15.21

-

-

-

-

-

7

TiOF2 TiOF2

-221.10

22.88

-8.74

-

-

-

-

-

7

TiH8O4F2 Ti(III)F2(H2O)4(+) (SIXXAY)

-295.20

5.31

21.28

-

-

-

-

-

9

TiF3 Titanium trifluoride

-248.10

-3.45

-15.94

-

-

-

-

-

7

TiF4 Titanium tetrafluoride

-370.80

29.65

8.07

-

-

-

-

-

7

TiF4 Titanium tetrafluoride anion

-426.30

14.39

13.69

-

-

-

-

-

7

TiF4 Titanium(III) tetrafluoride 2E

0.00

0.00

0.00

-

-

-

-

-

91

TiF5 Titanium pentafluoride anion

-515.00

19.60

-0.30

-

-

-

-

-

7

TiF6 Ti(IV)F6(2-)

-540.50

13.89

-10.80

-

-

-

-

-

9

TiF6 d1 [Ti(III)F6]3- 2T2g

0.00

0.00

0.00

-

-

-

-

-

93

TiF6 d2 [Ti(II)F6]4- 3T1g

0.00

779.91

328.83

-

-

-

-

-

93

TiC24H18F6 Ti(Cp)2(4-CF3C6H4)2

-246.90

5.84

-3.21

-

-

-

-

-

92

TiC14H10O4F6 Bicyclopentadienyl titanium di(trifluoroacetate

-512.60

-0.61

6.78

-

-

-

-

-

7

TiSi4C16H44 ((Me)3SiCH2)4Ti

-163.60

14.22

0.77

-

-

-

-

-

92

TiC14H20S2 Bicyclopentadienyl dithioethyl titanium

-25.26

-6.97

-7.24

-

-

-

-

-

7

TiC16H24S2 Bicyclopentadienyl dithiopropyl titanium

-38.22

-5.25

-4.85

-

-

-

-

-

7

TiC22H20S2 Ti(Cp)2(SC6H5)2

35.10

-5.12

-4.90

-

-

-

-

-

92

TiCl TiCl

36.94

-43.79

-37.19

-

-

-

-

-

7

TiC11H13Cl Bicyclopentadienyl methyl titanium chloride

-29.85

13.21

18.29

-

-

-

-

-

7

TiC13H11Cl Ti(IV)ClC14

-4.80

28.27

30.47

-

-

-

-

-

9

TiC16H15Cl Bicyclopentadienyl phenyl titanium chloride

9.66

-3.54

-5.14

-

-

-

-

-

7

TiClO TiClO

-58.38

-20.76

-18.65

-

-

-

-

-

7

TiC6H9S6Cl Ti(IV)S6Cl

-99.30

16.82

7.84

-

-

-

-

-

9

TiCl2 Titanium dichloride

-56.70

4.24

-0.15

-

-

-

-

-

7

TiC10H10Cl2 Bicyclopentadienyl titanium dichloride

-63.29

0.91

0.44

-

-

-

-

-

7

TiC10H10Cl2 Ti(IV)Cp2Cl2

-79.30

16.91

16.46

-

-

-

-

-

9

TiCl2O Titanium(IV) oxide dichloride

-130.39

22.73

-8.15

-

-

-

-

-

7

TiC22H18Cl2O2 Ti(Cp)2(2-ClC6H4O)2

-83.70

-13.94

-4.74

-

-

-

-

-

92

TiC16N2H14Cl2OTi(IV)Cl2O2N2

-178.30

1.13

-1.22

-

-

-

-

-

9

TiCl3 Titanium trichloride

-128.90

13.02

4.74

-

-

-

-

-

7

TiC5H5Cl3 TiCpCl3

-142.70

25.97

22.91

-

-

-

-

-

9

TiC15N3H19Cl3 Ti(III)N3Cl3 (+)

5.80

-7.63

-11.17

-

-

-

-

-

9

TiC6H14Cl3O3 Ti(III)Cl3O3

-280.20

17.49

-1.55

-

-

-

-

-

9

TiCl4 Titanium tetrachloride

-182.40

19.71

8.82

-

-

-

-

-

7

TiCl4 Titanium(III) tetrachloride 2E

0.00

0.00

0.00

-

-

-

-

-

91

TiC5H5Cl4 Ti(IV)Cl4Cp(-)

-225.80

8.72

-0.61

-

-

-

-

-

9

TiC4H10Cl4O2 Ti(IV)Cl4O2

-297.10

26.14

22.27

-

-

-

-

-

9

TiCl6 Ti(IV)Cl6(2-)

-300.70

-3.65

-12.70

-

-

-

-

-

9

TiCl6 Ti(III)Cl6 2T2g

0.00

0.00

0.00

-

-

-

-

-

91

TiC14H10Cl6O4 Bicyclopentadienyl titanium di(trichloroacetate

-230.70

-15.01

-6.03

-

-

-

-

-

7

Ti2C4N2H6Cl8 Ti(IV)2Cl9(MeCN)2

-348.40

-31.50

-30.09

-

-

-

-

-

9

Ti2C2N2H6Cl8O4Ti(IV)2Cl8O2

-436.30

18.00

14.52

-

-

-

-

-

9

V V, cation

277.39

-9.86

-33.14

-

-

-

-

-

7

V Vanadium, atom

122.89

0.01

0.01

-

-

-

-

-

1

VC10H10 Bicyclopentadienyl vanadium

48.60

0.31

1.04

-

-

-

-

-

7

VC12H12 Dibenzene vanadium

25.60

18.35

18.56

-

-

-

-

-

7

VC14H22 VC10 (COGXOL)

28.70

-9.11

-16.90

-

-

-

-

-

9

VN Vanadium nitride

125.00

16.74

8.46

-

-

-

-

-

7

VC4N4 Vanadium(IV) tetracyanide 2E

0.00

0.00

0.00

-

-

-

-

-

91

VC5N5 Vanadium(V) pentacyanide

270.20

-21.82

-34.20

-

-

-

-

-

9

VN6H18 V(II)(NH3)6

238.80

57.77

16.76

-

-

-

-

-

9

VC6N6 V(IV)(CN)6 2T2g

0.00

0.00

0.00

-

-

-

-

-

91

VC12N6H18 V(II)N6(2+) (BEQQIX)

370.10

-38.38

-12.81

-

-

-

-

-

9

VC30N6H24 V(0)N6 (DPYRDV)

132.20

3.57

-13.03

-

-

-

-

-

9

VO Vanadium oxide

30.50

-13.59

-6.23

-

-

-

-

-

7

VC11H12O VC11O (BEYRIG)

1.50

-1.15

-8.29

-

-

-

-

-

9

VC12H10O2 VC12(+) (CCPZRB)

88.20

21.26

13.83

-

-

-

-

-

9

VC6H15O4 Vanadium(V) tri-ethoxide oxide

-242.50

-7.08

-30.87

-

-

-

-

-

7

VC14H14O4 VC10(+) (BOBHIJ)

-20.40

-3.14

-23.69

-

-

-

-

-

9

VC18N2H12O4 V(V)O4N2(-) (BALLIJ)

-190.20

18.22

27.42

-

-

-

-

-

9

VC10H14O5 Vanadium(V) diacetylacetonate oxide

-293.00

35.93

25.62

-

-

-

-

-

66

VC12H8O5 V(IV)O6(2-) (BOBWOE)

-244.40

40.15

29.32

-

-

-

-

-

9

VC14N3H13O5 V(IV)O3N3 (CAGSAE)

-206.60

0.27

-12.78

-

-

-

-

-

9

VH12O6 V(III)O6(3+) (COLNUM)

378.20

-0.81

-37.00

-

-

-

-

-

9

VH12O6 V(II)(H2O)6

30.90

15.55

-6.59

-

-

-

-

-

9

VC6O6 V(CO)6(-) (BOBHIJ)

-265.30

34.07

3.04

-

-

-

-

-

9

VC18H12O6 V(IV)O6(2-) (BOBWEU)

-275.30

28.24

21.84

-

-

-

-

-

9

VC10N2H12O8 Vanadium(III) EDTA

-401.60

-11.69

-44.98

-

-

-

-

-

9

VC4O10 V(V)O6(3-) (AOXOVA)

-409.00

-17.15

-21.15

-

-

-

-

-

9

VC4H2O10 V(IV)O6(2-) (AOXVAN10)

-541.40

28.00

10.07

-

-

-

-

-

9

VC4H4O10 V(III)O6(-) (DABKEW)

-498.70

-21.57

-35.63

-

-

-

-

-

9

VC6H6O10 V(IV)O5(2-) (AJUJEU)

-551.00

-3.54

-18.43

-

-

-

-

-

9

VF3 Vanadium(III) trifluoride

-201.00

73.01

8.24

-

-

-

-

-

9

VF4 Vanadium(IV) tetrafluoride 2E

0.00

0.00

0.00

-

-

-

-

-

91

VF5 Vanadium(V) pentafluoride

-348.70

7.72

-3.04

-

-

-

-

-

9

VF6 V(IV)F6 2T2g

0.00

0.00

0.00

-

-

-

-

-

91

VC12N2H18SO2 V(IV)O3N2 (BAWBUW)

-125.30

125.30

11.73

-

-

-

-

-

9

VC10H11SO3 VC8S (CUDNIY)

-109.00

-9.88

-5.17

-

-

-

-

-

9

VC4H8S4O V(IV)S4O(2-) (CAVWAX)

-110.60

-16.85

-4.27

-

-

-

-

-

9

VC4H8S5 V(IV)S5 (CUSPOV)

-28.80

-28.95

-2.04

-

-

-

-

-

9

VC9H15S6O4 V(V)S6O (BIRYOO10)

-209.80

19.37

-6.56

-

-

-

-

-

9

VC10H10Cl VCp2Cl (DCPVCL)

4.30

-5.49

2.55

-

-

-

-

-

9

VCl3 Vanadium(III) trichloride

-72.80

25.28

36.32

-

-

-

-

-

9

VC20N2H24Cl3O V(III)ON2Cl3 (AFUGAJ)

-98.00

-40.96

-29.65

-

-

-

-

-

9

VCl4 Vanadium(IV) chloride

-126.00

32.69

11.82

-

-

-

-

-

60

VCl4 Vanadium(IV) tetrachloride 2E

0.00

0.00

0.00

-

-

-

-

-

91

VCl5 Vanadium(V) pentachloride

-131.20

3.71

-16.14

-

-

-

-

-

9

V2C22N4H20O8 V(V)2O8N4 (CEKHUV)

-352.90

13.89

23.24

-

-

-

-

-

9

V2Cl4 Vanadium(II) chloride, dimer

-62.70

46.87

11.75

-

-

-

-

-

9

V2Cl6 V2Cl6

-170.20

32.56

17.72

-

-

-

-

-

9

V2Cl9 V(IV)2Cl9(-) (DOTPAD)

-350.10

-54.68

3.74

-

-

-

-

-

9

Cr Chromium, cation

251.00

-14.30

-15.01

-

-

-

-

-

7

Cr Chromium, atom

95.00

-3.35

-0.73

-

-

-

-

-

1

Cr Chromium, anion

79.20

74.27

40.37

-

-

-

-

-

7

CrC10H10 Bicyclopentadienyl chromium

59.58

-12.00

36.93

-

-

-

-

-

7

CrC12H12 Dibenzene chromium

56.00

37.12

28.45

-

-

-

-

-

7

CrN6H18 Cr(II)(NH3)6

279.10

19.28

23.21

-

-

-

-

-

9

CrC12N6H30 Cr(III)N6(3+) (SUKFEJ)

597.60

-36.49

-59.28

-

-

-

-

-

9

CrO3 Chromium(VI) trioxide

-68.90

35.45

9.88

-

-

-

-

-

5

CrO3 Chromium(V) trioxide, anion

-158.40

-8.44

12.41

-

-

-

-

-

7

CrC9H6O3 Cr(CO)3(C6H6)

-83.72

3.62

8.30

-

-

-

-

-

7

CrC10H8O3 Cr(CO)3(C6H5CH3)

-90.63

-0.34

2.69

-

-

-

-

-

7

CrC10H8O3 Cr(CO)3(C7H8)

-53.01

-24.16

-17.03

-

-

-

-

-

7

CrC12H12O3 1,3,5-Trimethylbenzene chromium tricarbonyl

-111.40

0.19

-0.80

-

-

-

-

-

7

CrC13H8O3 Cr(CO)3(C10H8)

-61.74

-3.71

-3.51

-

-

-

-

-

7

CrC15H18O3 Hexamethylbenzene chromium tricarbonyl

-134.20

4.03

0.56

-

-

-

-

-

7

CrC11NH11O3 Cr(CO)3(C6H5-NMe2)

-80.40

-1.15

1.03

-

-

-

-

-

7

CrO4 CrO4, anion

-186.00

7.45

10.44

-

-

-

-

-

7

CrC4O4 Cr(CO)4, anion

-66.12

-9.81

-10.19

-

-

-

-

-

7

CrC10H6O4 Cr(CO)3(C6H5-CHO)

-114.00

3.43

7.09

-

-

-

-

-

7

CrC10H8O4 Cr(CO)3(Ph-O-Me)

-117.00

-2.80

-4.17

-

-

-

-

-

7

CrC11H8O4 Cr(CO)4(C7)

-73.37

-25.14

-25.61

-

-

-

-

-

7

CrC16H36O4 Cr(O-t-butyl)4

-309.58

8.16

9.00

-

-

-

-

-

7

CrC14N2H10O4 Cr(CO)4(Py)2

-92.70

8.09

-5.05

-

-

-

-

-

7

CrC14N2H20O4 Cr(CO)4(Piperidine)2

-189.00

5.13

22.15

-

-

-

-

-

7

CrN4O4 Cr(NO)4

-32.60

0.99

11.85

-

-

-

-

-

9

CrC5O5 Cr(CO)5

-150.40

-14.34

-19.48

-

-

-

-

-

7

CrC10NH5O5 Cr(CO)5(Py)

-150.40

-6.71

-15.17

-

-

-

-

-

7

CrC10NH10O5 Cr(CO)5(Piperidine)

-200.00

12.34

7.39

-

-

-

-

-

7

CrH12O6 Cr(II)(H2O)6

58.10

10.45

-29.06

-

-

-

-

-

9

CrC6O6 Chromium hexacarbonyl

-217.10

-0.18

-13.13

-

-

-

-

-

7

CrC4H4O10 Cr(III)O6 (KOXACR)

-545.70

11.07

-11.23

-

-

-

-

-

9

CrC6O12 Cr(III)O6 (AMOXCR)

-547.40

1.47

-42.32

-

-

-

-

-

9

CrF2 Chromium difluoride

-99.00

-13.93

-32.57

-

-

-

-

-

5

CrC2N2H12O2F2 Cr(III)N2F2O2 (BUTDAV)

-142.20

-0.87

-22.70

-

-

-

-

-

9

CrF5 CrF5, anion

-417.40

29.11

-27.66

-

-

-

-

-

7

CrH2OF5 Cr(III)F5O

-421.00

13.35

2.25

-

-

-

-

-

9

CrF6 Chromium(III) hexafluoride

-249.80

-5.13

-6.98

-

-

-

-

-

9

NaCrO4 NaCrO4(-)

-229.90

6.12

9.91

-

-

-

-

-

7

CrP6F18 Cr(PF3)6

-1430.90

-5.64

-0.76

-

-

-

-

-

7

CrC4H8S4 Cr(II)S4 (CUWLIP)

-1.20

-19.56

0.93

-

-

-

-

-

9

CrC6H3ClO4 Cr(CO)4ClMe (CATYOL)

-134.90

-29.19

2.29

-

-

-

-

-

9

CrCl2 Chromium dichloride

-30.70

9.59

33.05

-

-

-

-

-

5

CrC10H15Cl2O CrCpCl2O (AFEHIC)

-126.00

-17.08

-0.17

-

-

-

-

-

9

CrCl2O2 Chromium dioxide dichloride

-127.00

-6.28

-21.19

-

-

-

-

-

5

CrC4N3H13Cl3 CrN3Cl3 (AMZCCR)

-106.20

-33.02

-3.96

-

-

-

-

-

9

CrCl4 Cr(II)Cl4 (BAHVIP)

-110.70

-59.23

-0.51

-

-

-

-

-

9

KCrO4 KCrO4(-)

-237.50

9.75

-4.44

-

-

-

-

-

7

Cr2 Chromium, dimer

148.00

95.87

-24.80

-

-

-

-

-

94

Cr2C10N4H10O4 (Cp)2Cr2(NO)4

-29.00

-29.70

13.69

-

-

-

-

-

9

Cr2C24N4H24O4 Tetrakis(mu-(6-methyl-2(1H)-pyridinato) dichrom

-189.10

38.85

-76.76

-

-

-

-

-

7

Cr2C8H12O8 Chromium diacetate, dimer

-476.46

30.84

-8.38

-

-

-

-

-

7

Cr2C10O10 Cr2(CO)10 dianion

-423.90

39.66

26.60

-

-

-

-

-

9

Mn Manganese, cation

239.10

90.29

-14.26

-

-

-

-

-

7

Mn Manganese, atom

67.70

0.00

0.00

-

-

-

-

-

1

MnC10H10 Bicyclopentadienyl manganese

66.18

29.72

11.29

-

-

-

-

-

7

MnN6H18 Mn(II)(NH3)6

269.50

31.79

24.89

-

-

-

-

-

9

MnC9H12O Mn(CO)C8 (BUTMNC)

11.90

28.84

10.89

-

-

-

-

-

9

MnO2 Manganese (IV) dioxide, anion

-62.10

43.01

26.78

-

-

-

-

-

7

MnO3 Manganese (V) trioxide

-127.10

35.99

-0.60

-

-

-

-

-

7

MnC8H5O3 Cyclopentadienyl manganese tricarbonyl

-115.20

55.30

33.68

-

-

-

-

-

7

MnC9H7O3 Mn(CO)3C5 (HEXMNC)

-95.50

40.17

11.59

-

-

-

-

-

9

MnO4 Permanganate anion

-158.40

-0.62

-10.37

-

-

-

-

-

7

MnCN3O4 Mn(CO)(NO)3

-60.64

-53.57

48.49

-

-

-

-

-

9

MnC5O5 Mn(CO)5

-178.00

27.19

4.25

-

-

-

-

-

7

MnC5HO5 Mn(CO)5H

-176.80

-17.63

6.60

-

-

-

-

-

7

MnC6H3O5 Mn(CO)5CH3

-179.50

15.71

0.25

-

-

-

-

-

7

MnC11H5O5 Mn(CO)5(C6H5)

-140.80

6.92

-10.46

-

-

-

-

-

7

MnC12H7O5 Mn(CO)5(C6H5CH2)

-151.90

12.36

-2.73

-

-

-

-

-

7

MnH12O6 Mn(II)(H2O)6

65.70

26.98

-16.00

-

-

-

-

-

9

MnC6O6 Manganese hexacarbonyl, cation

-49.70

-9.07

-29.11

-

-

-

-

-

9

MnC7H3O6 Mn(CO)5COCH3

-215.30

1.16

-13.84

-

-

-

-

-

7

MnC12H5O6 Mn(CO)5(C6H5CO)

-173.20

2.19

-10.05

-

-

-

-

-

7

MnC15H21O6 Mn(acac)3

-285.20

18.95

17.98

-

-

-

-

-

9

MnC10N2H12O8 Mn(III)EDTA(-) (EDTMNK01)

-388.30

19.89

-24.78

-

-

-

-

-

9

MnC6H8O10 Mn(III)O6(-) (KAMMND)

-543.10

20.88

5.67

-

-

-

-

-

9

MnC7HO5F2 Mn(CO)5C (CDFVMN)

-252.20

0.70

-10.94

-

-

-

-

-

9

MnC6O5F3 Mn(CO)5CF3

-330.47

-24.95

-33.20

-

-

-

-

-

7

MnC7O6F3 Mn(CO)5COCF3

-359.70

-6.80

-21.27

-

-

-

-

-

7

MnC7O7F3 Mn(CO)4O (FACMNA)

-437.00

6.43

3.61

-

-

-

-

-

9

MnC9H11SO2 Mn(CO)2SCp (VALXAI)

-76.70

33.98

22.04

-

-

-

-

-

9

MnC7H5SO4 Mn(CO)2CpS (CPCSMN)

-125.00

40.51

5.51

-

-

-

-

-

9

MnC7N2H12S4 Mn(III)S4N(-) (COWHOL)

-19.90

-48.38

-7.27

-

-

-

-

-

9

MnC5ClO5 Mn(CO)5Cl

-219.50

1.42

-0.52

-

-

-

-

-

7

MnC7H10S2ClO3 Mn(CO)3ClS2 (GEQLUJ)

-179.20

-1.05

18.18

-

-

-

-

-

9

MnH8Cl2O4 Mn(II)(H2O)4Cl2(trans)

-263.10

23.42

-7.47

-

-

-

-

-

9

Mn2C9O9 Mn2(CO)9

-314.48

33.07

-8.81

-

-

-

-

-

7

Mn2C10O10 Mn2(CO)10

-385.90

80.11

16.55

-

-

-

-

-

15

Fe Iron(+) 6D(g) 4s(1)3d(6)

281.00

-18.61

-18.96

-

-

-

-

-

60

Fe Iron, cation

281.60

-17.70

-19.34

-

-

-

-

-

7

Fe Iron, 3F(g) 3d(7)4s(1)

34.32

0.00

0.00

-

-

-

-

-

7

Fe Iron, atom

99.30

0.00

0.00

-

-

-

-

-

1

FeC10H10 Fe(III)Cp2(+) (FERRIC)

210.20

31.09

18.80

-

-

-

-

-

9

FeC10H10 Fe(C5H5)2 D5d

57.80

-7.48

-9.18

-

-

-

-

-

95

FeN6H18 Fe(II)(NH3)6

266.40

-37.82

32.97

-

-

-

-

-

9

FeC6N6 Fe(III)(CN)6(3-)

289.00

-183.81

55.05

-

-

-

-

-

9

FeC6N6 [Fe(II)(CN)6](4-)

484.50

-215.91

10.01

-

-

-

-

-

9

FeC6N6H24 Fe(II)(en)3

283.90

-52.13

3.01

-

-

-

-

-

9

FeC36N6H24 Ferrous tris(ortho phenantholine)

451.20

-66.11

-11.57

-

-

-

-

-

9

FeO FeO(+)

265.00

-5.33

-19.02

-

-

-

-

-

60

FeO FeO

60.00

-19.42

9.22

-

-

-

-

-

60

FeHO FeOH

32.00

9.64

22.71

-

-

-

-

-

60

FeC9H12O FeC9 (BUDFEC01)

6.90

-33.38

25.47

-

-

-

-

-

9

FeC9H12O FeCO(1,3-C4H6)2

7.70

-34.17

25.13

-

-

-

-

-

9

FeH2O2 Fe(OH)2

-79.00

-1.41

22.54

-

-

-

-

-

5

FeC8NH5O2 FeCp(CO)2(CN) (ACODUR)

-12.10

-43.49

2.85

-

-

-

-

-

9

FeC9NH8O2 FeCp(CO)2(MECN)(+) (CPACFE)

113.20

-32.57

-16.98

-

-

-

-

-

9

FeC7H6O3 Fe(CO)3(C4H6)

-85.80

-55.98

3.87

-

-

-

-

-

95

FeC4O4 Fe(CO)4(2-)

-115.10

-31.73

-1.61

-

-

-

-

-

9

FeC4H2O4 Fe(CO)4H2

-131.00

-52.10

48.32

-

-

-

-

-

5

FeC6H4O4 Fe(CO)4(C2H4)

-129.20

-65.45

-4.21

-

-

-

-

-

95

FeC2N2O4 Fe(CO)2(NO)2

-75.00

1.38

12.67

-

-

-

-

-

9

FeC16N5H11O4 FeN3O2

-53.90

-22.43

-0.81

-

-

-

-

-

9

FeC5O5 Fe(CO)5 (FOJBOV)

-173.30

-29.94

-13.70

-

-

-

-

-

9

FeC7NH5O5 FeCp(CO)2(NO3) (CNOFEA)

-89.20

-26.04

-5.35

-

-

-

-

-

9

FeH12O6 Fe(III)(Water)6 2Tg

0.00

0.00

0.00

-

-

-

-

-

97

FeC8H2O6 Fe(CO)3C2 (FCPENO)

-173.80

-61.08

-7.18

-

-

-

-

-

9

FeC15H21O6 Fe(II)(Acac)3 anion

-340.20

-13.34

22.32

-

-

-

-

-

7

FeC10N2H12O8 Iron(III) EDTA

-405.60

-19.74

10.75

-

-

-

-

-

9

FeC6O12 Fe(III)(Ox)3

-506.70

-39.90

0.67

-

-

-

-

-

9

FeC6H3O12 H3Fe(III)(Ox)3

-516.80

9.31

25.61

-

-

-

-

-

9

FeF FeF

11.40

1.95

10.73

-

-

-

-

-

5

FeH10O5F Fe(II)(H2O)5.F

-184.70

-9.83

-29.27

-

-

-

-

-

9

FeF2 FeF2

-84.00

-23.14

3.33

-

-

-

-

-

60

FeF3 FeF3

-188.00

41.68

23.57

-

-

-

-

-

60

FeF6 Fe(III)F6

-175.30

-53.87

-28.19

-

-

-

-

-

9

FeS FeS

88.60

-5.53

40.40

-

-

-

-

-

5

FeC9H10SO2 FeCpS(CO)2 (CEYTFE)

-59.30

-28.45

19.45

-

-

-

-

-

9

FeC12H14S4O2 FeS4C2 (CIBGAV10)

-73.10

-12.17

6.97

-

-

-

-

-

9

FeH10ClO5 Fe(II)(H2O)5.Cl

-148.40

-15.44

-27.21

-

-

-

-

-

9

FeCl2 FeCl2

-34.00

22.51

46.61

-

-

-

-

-

60

FeCl3 FeCl3

-60.70

44.77

31.39

-

-

-

-

-

3

FeC6N2H18Cl3 Fe(III)Cl3N2 (FINJIV)

-91.70

-44.07

-9.69

-

-

-

-

-

9

FeCl4 Fe(II)Cl4(2-) (GOXLUA)

-105.20

-34.25

4.43

-

-

-

-

-

9

FeCl6 Fe(III)Cl6

-56.50

-56.31

7.61

-

-

-

-

-

9

Fe2 Fe2

180.00

-16.46

48.01

-

-

-

-

-

60

Fe2C9O9 Fe2(CO)9

-319.60

-94.75

-65.54

-

-

-

-

-

95

Fe2Cl4 Iron dichloride, dimer

-103.10

103.46

-7.33

-

-

-

-

-

7

Fe2Cl6 Iron trichloride, dimer

-156.40

100.07

-17.92

-

-

-

-

-

7

Co Cobalt, cation

281.50

-7.17

22.62

-

-

-

-

-

7

Co Cobalt, atom

102.40

-16.39

-20.06

-

-

-

-

-

1

CoC10H10 Bicyclopentadienyl cobalt

73.85

-11.39

-21.54

-

-

-

-

-

7

CoC10H10 Co(II)Cp2 (DCYPCO)

52.00

8.54

-0.87

-

-

-

-

-

9

CoC6N6H24 Co(III)N6(3+) (COTENC01)

587.50

-13.89

-30.28

-

-

-

-

-

9

CoC6N6H24 Co(II)N6(2+) (QICSOK)

280.90

45.05

4.03

-

-

-

-

-

9

CoC9N6H15 Co(III)C3N3 (FEFRUD)

58.20

-26.86

10.15

-

-

-

-

-

9

CoN6H15O2 Co(III)N6(2+) (FAMYEX)

252.30

-13.09

-5.06

-

-

-

-

-

9

CoC4O4 Co(CO)4

-134.30

4.05

-2.50

-

-

-

-

-

7

CoC6N4H16O4 Co(III)N4O2(+) (AETXCO)

-93.90

25.37

18.99

-

-

-

-

-

9

CoC6N4H16O4 Co(III)O2N4(+) (OXENCO)

-96.00

26.23

21.22

-

-

-

-

-

9

CoC6N6H18O4 Co(III)N6(+) (NIXGEG)

27.90

34.62

20.33

-

-

-

-

-

9

CoC5O5 Co(CO)5 cation

4.10

-19.50

29.33

-

-

-

-

-

9

CoC9N4H19O5 Co(III)N4CO (AMGXCO01)

-131.70

-4.73

7.46

-

-

-

-

-

9

CoH12O6 Co(II)(H2O)6

58.30

-14.66

-22.22

-

-

-

-

-

9

CoC6N6H20O6 Co(III)N4O2(+) (NITNCO)

-39.20

9.67

17.64

-

-

-

-

-

9

CoC6O12 Co(III)(ox)3

-542.20

44.84

9.93

-

-

-

-

-

9

CoOF Cobalt(III) oxide fluoride

-21.70

7.82

-10.93

-

-

-

-

-

9

CoF2 CoF2

-85.20

24.60

19.08

-

-

-

-

-

7

CoF3 Cobalt trifluoride

-139.60

-16.24

2.52

-

-

-

-

-

9

CoC10H14S4 Co(II)S4 (TACACO10)

-11.80

18.21

-10.29

-

-

-

-

-

9

CoC9H21S6 Co(III)S6 (MEDTCO10)

-65.70

-3.67

0.47

-

-

-

-

-

9

CoC3N3H6S6 Co(III)S6 (TDTCCO)

-24.90

-1.94

17.05

-

-

-

-

-

9

CoCl Cobalt(I) chloride

78.10

24.26

-26.54

-

-

-

-

-

9

CoC4N5H19Cl Co(III)N5Cl(2+) (ADETCO)

254.00

-13.15

-3.77

-

-

-

-

-

9

CoClO Cobalt(III) oxide chloride

13.80

11.69

-13.52

-

-

-

-

-

9

CoN2H10ClO2F Co(III)(NH3)2(H2O)2ClF

-104.60

-39.26

-8.65

-

-

-

-

-

9

CoCl2 CoCl2

-22.40

12.64

32.54

-

-

-

-

-

7

CoC2N4H8S2Cl2 Co(II)S2N2 (COTUCL11)

-61.20

-9.78

-11.28

-

-

-

-

-

9

CoCl3 CoCl3

-39.10

0.82

14.55

-

-

-

-

-

7

CoC6N3H17Cl3 Co(III)N3Cl3 (AMPRCO)

-159.20

-21.94

20.55

-

-

-

-

-

9

CoC4N2H12SCl3 Co(III)SN2Cl3 (CATBAA)

-128.20

-24.33

10.43

-

-

-

-

-

9

Co2C8O8 Co2(CO)8

-283.00

4.91

4.17

-

-

-

-

-

7

Co2Cl4 Cobalt dichloride, dimer

-83.80

28.56

-5.85

-

-

-

-

-

7

Ni Nickel, cation

276.66

-21.43

-10.58

-

-

-

-

-

7

Ni Nickel, atom

102.80

-11.11

-9.27

-

-

-

-

-

1

NiN4H12 Ni(II)(NH3)4

319.50

31.20

-10.20

-

-

-

-

-

9

NiC4N4 Ni(II)(CN)4

99.10

32.24

-41.30

-

-

-

-

-

9

NiC5N5 Pentacyanonickelate(II) ion

258.90

-14.28

-19.70

-

-

-

-

-

9

NiN6H18 Ni(II)(NH3)6

271.40

22.46

-3.62

-

-

-

-

-

9

NiH6O4 cis-Ni(II)(OH)2.(H2O)2

-180.90

-4.82

6.27

-

-

-

-

-

9

NiH6O4 trans-Ni(II)(OH)2.(H2O)2

-177.60

-27.71

12.26

-

-

-

-

-

9

NiH7O4 Ni(II)(OH).(H2O)3

-36.30

-26.90

5.01

-

-

-

-

-

9

NiH8O4 Ni(II)(H2O)4

221.90

-44.59

-14.49

-

-

-

-

-

9

NiC4O4 Ni(CO)4

-143.80

-4.61

36.67

-

-

-

-

-

7

NiC3NO4 Ni(CO)3NO

-89.00

-50.59

4.59

-

-

-

-

-

9

NiC13NH17O4 Ni(II)C4N (VAXSUI)

-142.30

29.84

1.78

-

-

-

-

-

9

NiC8N4H14O4 Ni(II)(DMG) (NIMGLO10)

-37.10

18.96

-21.16

-

-

-

-

-

9

NiH12O6 Ni(II)(H2O)6

55.70

-43.56

-8.72

-

-

-

-

-

9

NiH12O6 Ni(II)O6(2+) (JERNID)

54.40

-41.57

-3.38

-

-

-

-

-

9

NiC10N2H12O8 Nickel EDTA

-361.50

361.50

-40.67

-

-

-

-

-

9

NiCH3F Methyl nickel(II) fluoride

-8.30

-1.88

-3.20

-

-

-

-

-

9

NiOF2 Nickel(IV) oxide difluoride

-50.80

-1.19

3.64

-

-

-

-

-

9

NiH4O2F2 cis-Ni(II)F2.(H2O)2

-214.20

2.44

12.18

-

-

-

-

-

9

NiH4O2F2 trans-Ni(II)F2.(H2O)2

-219.40

-8.93

22.38

-

-

-

-

-

9

NiF4 Nickel(II) tetrafluoride D4h

-211.50

36.12

-1.30

-

-

-

-

-

9

NiP4F12 Ni(PF3)4

-953.40

19.21

-9.00

-

-

-

-

-

7

NiC8N2H14S2 Ni(II)S2N2 (BAEINI)

12.20

9.03

-2.33

-

-

-

-

-

9

NiC11N2H21S2O2Ni complex (Square, 2S and 2N)

72.10

30.60

23.46

-

-

-

-

-

9

NiC4H12S2F2 cis (Me2S)2NiF2

-153.50

18.49

-6.58

-

-

-

-

-

9

NiC4H12S2F2 trans (Me2S)2NiF2

-162.50

27.39

2.42

-

-

-

-

-

9

NiC2N3S3 Ni(II)S2C2(-) (CUSJUV)

62.90

-14.84

-23.47

-

-

-

-

-

9

NiH8S4 Ni(II)(H2S)4

383.97

-29.84

-89.85

-

-

-

-

-

9

NiN4H2S4 Ni(II)(N2S2H)2

95.30

-95.30

47.59

-

-

-

-

-

9

NiC8N4S4 Ni(III)S4(-) (TROPNJ)

92.80

-11.01

16.49

-

-

-

-

-

9

NiC4S4O4 Ni(II)S4(2-) (TOXNIA)

-217.90

36.14

25.21

-

-

-

-

-

9

NiC10N2H20S6 Ni(II)S4Br2 (ZOTVUZ)

6.40

-0.53

4.00

-

-

-

-

-

9

NiCH3Cl Methyl nickel(II) chloride

37.20

-12.34

-18.33

-

-

-

-

-

9

NiH6ClO3 Ni(II)Cl.(H2O)3

-19.40

-25.33

-1.61

-

-

-

-

-

9

NiCl2O Nickel(IV) oxide dichloride

-0.50

43.27

13.53

-

-

-

-

-

9

NiH4Cl2O2 cis-Ni(II)Cl2.(H2O)2

-150.90

-19.02

-9.63

-

-

-

-

-

9

NiH4Cl2O2 trans-Ni(II)Cl2.(H2O)2

-155.30

-11.79

-3.74

-

-

-

-

-

9

NiC4H12S2Cl2 cis (Me2S)2NiCl2

-89.20

12.22

8.63

-

-

-

-

-

9

NiC4H12S2Cl2 trans (Me2S)2NiCl2

-96.40

19.43

15.30

-

-

-

-

-

9

NiH2Cl3O Ni(II)Cl3.H2O

-188.10

-10.16

-9.07

-

-

-

-

-

9

NiCl4 Nickel(II) tetrachloride D4h

-130.10

8.08

-0.46

-

-

-

-

-

9

Ni2C12H10O2 Ni2(Cp)2(CO)2

-27.00

11.67

6.07

-

-

-

-

-

9

Cu Copper (+)

260.53

-34.60

-26.42

-

-

-

-

-

3

Cu Copper, atom

80.70

0.00

0.00

-

-

-

-

-

1

CuH Copper Hydride

70.00

-7.61

3.14

-

-

-

-

-

3

CuC10H14O4 Cu(Acac)2

-167.30

42.08

11.74

-

-

-

-

-

98

CuC10H14O4 Cu(II)O4 (ACACCU)

-171.90

39.99

-13.02

-

-

-

-

-

9

CuC4N2H8O4 Copper cis-diglycine

0.00

-167.10

-145.33

-

-

-

-

-

7

CuC4N2H12O4 Cu(II)O4N2 (CUAMAC)

-214.80

-33.01

-2.64

-

-

-

-

-

9

CuC8N8H12O4 Cu(III)N4(-) (BIPLUH)

-67.80

-34.60

-14.48

-

-

-

-

-

9

CuH12O6 Cu(II)(H2O)6

90.50

-55.82

-43.72

-

-

-

-

-

9

CuC6N4H14O6 Cu(II)O4N2 (AZNICU)

-87.70

-6.68

-9.13

-

-

-

-

-

9

CuC4N6H16O6 Cu(II)N4O2 (COPDEN)

-108.80

-30.39

-0.02

-

-

-

-

-

9

CuC4O8 Cu(II)O4(2-) (CACLIB)

-371.40

-7.89

-8.60

-

-

-

-

-

9

CuF Copper fluoride

-3.00

1.49

11.10

-

-

-

-

-

5

CuOF Copper(III) oxide fluoride

23.40

-13.04

-5.15

-

-

-

-

-

9

CuF2 Copper difluoride

-63.80

-3.37

-17.34

-

-

-

-

-

5

CuF3 Copper(II) trifluoride, anion

-207.00

10.40

16.37

-

-

-

-

-

7

CuHS Copper hydrogen sulfide

36.70

-15.67

13.31

-

-

-

-

-

9

CuH2S2 Cu(SH)2

7.90

-20.32

42.81

-

-

-

-

-

9

CuCl Copper chloride

21.80

-13.57

-4.21

-

-

-

-

-

5

CuCl Copper(I) chloride

20.00

-11.79

-2.41

-

-

-

-

-

9

CuClO Copper(III) oxide chloride

48.40

-16.54

9.30

-

-

-

-

-

9

CuC7N2H10Cl2 Cu(II)N2Cl2 (AEPYCC10)

-23.40

-31.49

13.72

-

-

-

-

-

9

CuC6N3H15Cl2 Cu(II)N3Cl2 (CLAZCU)

-39.70

-32.09

9.63

-

-

-

-

-

9

CuC2H6Cl2O2 Cu(II)O2Cl2 (CETDCU10)

-123.00

36.10

10.05

-

-

-

-

-

9

CuC4N8H12Cl2O2Cu(II)Cl2O2N2 (AQCYCU)

-65.40

-16.90

-24.07

-

-

-

-

-

9

CuC6H14S2Cl2 Cu(II)Cl2S2 (BOSMIF)

-68.40

-15.91

-32.16

-

-

-

-

-

9

CuCl3 Copper(II) trichloride, anion

-128.30

2.92

10.34

-

-

-

-

-

9

CuCl4 Cu(II)Cl4(2-) (AGAWIO)

-124.40

-25.87

-8.03

-

-

-

-

-

9

Cu2 Copper dimer

117.20

-19.32

-44.87

-

-

-

-

-

5

Cu2C10N4H20O10Cu(II)2O10 (ACURCU02)

-503.90

73.66

12.22

-

-

-

-

-

9

Cu2C12N2H28S2CCu(II)2N2O2Cl2S2 (BICTAI)

-133.80

-41.82

-102.58

-

-

-

-

-

9

Cu2Cl6 Cu(II)2Cl6(2-) (BPYCCU)

-200.30

-15.46

-9.49

-

-

-

-

-

9

Cu3Cl3 Cu3Cl3

-61.20

29.80

6.30

-

-

-

-

-

5

Zn Zinc, dication

665.10

-11.79

-2.66

-

-2.37

64.34

-0.11

55.11

3

Zn Zinc, cation

247.80

20.40

-1.40

-

-12.43

-3.55

1.57

-8.17

4

Zn Zinc, atom

31.17

-3.14

-0.67

-

-2.33

-1.86

-2.22

-3.65

1

ZnH Zinc hydride

54.40

-23.16

-14.65

-

1.07

-6.48

9.48

-13.32

1

ZnCH3 Methyl zinc, cation

215.10

-17.15

-0.98

-

13.77

9.33

12.26

12.59

3

ZnC2H5 Ethyl zinc

37.70

10.27

-4.23

-

-3.37

-5.15

3.66

-16.85

7

ZnC2H6 Dimethyl zinc

12.67

-0.89

2.52

-

-4.49

7.14

-4.13

7.18

3

ZnC4H10 Diethyl zinc

13.30

-7.83

-4.27

-

-7.73

0.81

-13.15

-0.37

7

ZnC4H12 Zn(II)C4(2-) (LTMEZN)

109.30

-17.44

1.67

-

-77.59

-18.21

-132.15

-15.92

9

ZnC6H14 Di-n-propyl zinc

-2.90

-1.71

1.30

-

1.39

5.27

-5.49

7.39

15

ZnC8H18 Di-n-butyl zinc

-11.90

-3.49

0.23

-

0.19

0.66

-5.78

7.11

15

ZnC10H22 Di-t-butyl zinc

-28.85

-1.00

2.77

-

6.59

23.76

31.73

46.34

7

ZnN4H12 Zn(II)N4(2+) (FUZCUY)

293.80

-0.77

4.29

-

-16.42

8.55

-1.94

28.15

9

ZnC6N6H24 Zn(II)(En)3

266.50

5.04

6.35

-

17.05

22.28

14.28

65.37

9

ZnC6N6H24 Zn(II)N6(2+) (CIBKIH)

270.10

1.18

2.52

-

13.35

18.49

10.07

61.23

9

ZnC12N6H30 Zn[(C6H9)(NH2)3]2(++)

255.60

2.51

-7.36

-

35.61

25.31

36.88

88.97

9

ZnC16N5H11O4 ZnN3O2

-76.00

0.78

8.27

-

57.66

105.12

8.15

35.57

9

ZnC10H16O5 Zn(II)O5 (ACACZM01)

-262.10

-1.23

-14.99

-

97.36

108.91

-0.66

41.25

9

ZnH10O6 Zn(OH)2.(H2O)4

-329.10

-16.27

-1.46

-

65.10

55.30

-17.28

-1.48

9

ZnH11O6 Zn(II)(H2O)5.OH

-196.20

-6.65

-5.82

-

73.99

48.09

-48.28

-11.15

9

ZnH12O6 Zn(II)(H2O)6

22.80

11.53

2.85

-

98.20

54.47

-77.74

-24.24

9

ZnH12O6 Zn(II)O6(2+) (ZNAQBS)

25.20

8.76

1.05

-

96.25

52.04

-79.10

-25.63

9

ZnC4H10O6 Zn(II)O6 (ZNAQAC02)

-333.70

0.68

-7.68

-

78.35

82.05

7.04

33.90

9

ZnC10N2H12O8 Zinc(II) (EDTA)

-408.30

13.45

-22.90

-

67.87

110.49

87.72

117.98

9

ZnC6H3O12 H3Zn(Ox)3

-618.90

44.47

30.20

-

111.77

126.24

25.10

49.53

9

ZnSi2C8H22 Zn(CH2SiMe3)2

-79.00

0.15

0.93

-

-10.47

15.75

-10.35

11.48

7

ZnSi4C12N2H36 Zn[N(SiMe3)2]2

-212.00

0.05

-0.93

-

-15.88

43.11

17.88

32.47

7

ZnS Zinc sulfide

48.30

2.67

11.06

-

3.18

30.04

-3.63

30.71

82

ZnC4N2H12S2 Zn(II)S2N2 (XUSTAG)

-35.50

6.16

-1.24

-

-18.98

33.18

-35.55

44.21

9

ZnC4N2H6S2O5 Zn(II)O3S2 (GAYZIP)

-241.10

26.22

9.22

-

66.89

83.50

21.32

72.78

9

ZnC3H9S3 [Zn(CH3S)3](-)

-87.30

7.11

6.65

-

-39.89

30.38

-86.85

31.66

9

ZnC4H12S4 [Zn(CH3S)4](=)

-52.70

-2.11

-4.20

-

-76.84

13.67

-99.15

27.74

9

ZnC12H22S4O2 Zn(II)S4O2 (TEDVIH)

-103.20

17.27

-3.37

-

39.94

61.34

1.22

29.15

9

ZnC6NH14ClO3 Zn(II)O3NCl (CEAMZN)

-171.20

0.85

-2.41

-

37.82

37.58

24.20

25.97

9

ZnCl2 Zinc dichloride, cation

207.70

3.30

-158.61

-

-11.18

4.66

-17.63

22.60

3

ZnCl2 Zinc dichloride

-63.60

14.97

12.08

-

10.77

9.02

0.26

14.89

3

ZnC4N2H6Cl2 Zn(II)N2Cl2 (ZNACET)

-36.70

-18.65

-19.20

-

-19.91

-0.19

-28.13

4.56

9

ZnC5N2H14Cl2 Zn(II)N2Cl2 (CAHGEX)

-118.90

7.07

4.89

-

2.14

19.25

12.41

49.19

9

ZnH4Cl2O2 Zn(II)O2Cl2 (DUCNEU)

-191.50

8.12

-2.39

-

21.56

20.66

-31.86

2.25

9

ZnC4N3H9SCl2 Zn(II)SNCl2 (CATSZN)

-53.10

5.87

1.48

-

12.51

34.87

-2.71

34.00

9

ZnC2N4H8S2Cl2 Zn(II)S2Cl2 (CLSTUZ)

-90.70

7.81

10.67

-

-0.51

12.93

-10.02

62.73

9

ZnCl4 Zn(II)Cl4(2-) (ABDZNC20)

-184.80

10.77

-2.76

-

-29.77

10.16

-22.67

2.94

9

Zn2C12N4H24S8 Zn2[S2C-NMe2]4

-45.70

51.52

39.51

-

-21.41

122.46

-120.02

175.17

9

Ga Gallium, trication

1390.20

-3.88

-6.05

-

-2.79

-6.22

-

-24.37

3

Ga Gallium, dication

680.50

-4.74

-2.00

-

18.43

17.60

-

32.61

3

Ga Gallium, cation

202.17

-25.08

1.71

-

-18.04

-7.55

-

1.00

7

Ga Gallium, atom

65.40

-4.60

-5.94

-

-24.79

-67.35

-

-11.38

1

Ga Gallium, anion

57.00

17.37

2.61

-

-14.40

-110.11

-

34.46

5

GaH Gallium hydride

52.70

-9.03

-5.94

-

14.84

-49.83

-

1.85

3

GaC3H9 Trimethyl gallium

-8.60

-4.51

4.40

-

32.42

36.36

-

36.35

7

GaC6H15 Triethylgallium

-14.70

-9.30

-9.24

-

-22.82

15.46

-

-8.02

33

GaC12H18 Ga(III)(C6)(+) (CUTTUG)

126.50

16.86

4.19

-

-56.82

-0.96

-

14.15

9

GaC12H27 Tributylgallium

-53.00

-0.70

1.02

-

-20.61

-0.10

-

-20.55

33

GaO Gallium oxide

16.80

17.57

-0.39

-

9.85

8.35

-

13.11

9

GaHO Gallium hydroxide

-27.40

-23.79

-22.57

-

-4.60

10.21

-

-3.93

3

GaC9H11O2 Ga(III)O2C2 (BEZHAP)

-83.40

11.09

12.73

-

6.56

65.60

-

7.70

9

GaH3O3 Ga(OH)3

-157.00

12.29

21.79

-

29.47

83.59

-

79.65

9

GaC3H9O3 Trimethoxy gallium

-144.60

20.56

8.47

-

-23.48

69.64

-

22.19

9

GaC15H21O6 Ga(III)O6 (ACACGA)

-326.10

-7.94

-12.64

-

-105.69

73.17

-

-81.09

9

GaC18H12O6 Ga(III)(ortho-C6H4O2)3(3-)

-160.70

-5.21

-17.43

-

-105.99

51.79

-

-89.21

9

GaC10N2H12O8 Gallium (III) EDTA

-442.90

17.39

-5.13

-

-100.16

58.09

-

-60.96

9

GaC10N2H15O9 Ga(III)(EDTA) (EDTAGA01)

-430.00

4.55

-4.96

-

-113.84

37.45

-

-73.13

9

GaC6O12 Ga(III)O6(3-) (COKFIR)

-546.10

14.76

-5.01

-

-111.59

56.23

-

-63.56

9

GaF Gallium fluoride

-60.21

-8.79

0.79

-

14.04

20.05

-

9.24

3

GaC2H6F2 Ga(III)C2F2(-) (CUPQUZ)

-210.70

-12.50

3.21

-

-6.66

72.86

-

41.50

9

GaC2NH6F2 [Ga(III)F2.(Me2N)](+)

60.10

-0.57

2.08

-

-18.28

57.77

-

48.57

9

GaF3 Gallium trifluoride

-203.90

9.95

15.08

-

2.96

86.98

-

108.80

9

GaF6 Ga(III)F6(3-) (BUYFOQ01)

-258.40

-33.61

-12.35

-

-138.91

174.35

-

68.37

9

GaC3H9SO2 Ga(CH3O)2(CH3S)

-115.20

10.76

5.40

-

1.54

54.85

-

24.03

9

GaH2SF2 [Ga(III)F2](+).H2S

53.50

-10.32

1.06

-

17.87

57.38

-

75.80

9

GaC15N3H30S6 Ga(III)S6 (EDTCGA01)

-71.20

8.70

4.74

-

88.99

30.98

-

-2.37

9

GaCl Gallium chloride

-19.10

2.88

-5.34

-

-2.09

-10.88

-

-20.34

3

GaC5N2H15Cl2 Ga(III)CNCl2 (AFAJUM)

-103.50

-1.48

-4.88

-

-15.25

18.37

-

7.84

9

GaC10N2H23Cl2 Ga(III)N2Cl2 (ABISOT)

-129.40

2.12

-8.19

-

-66.79

19.41

-

-28.79

9

GaCl3 Gallium trichloride

-107.00

15.83

2.92

-

27.35

12.38

-

50.83

3

GaNH3Cl3 Gallium trichloride - ammonia complex

-150.10

19.47

14.28

-

21.96

10.89

-

22.04

3

GaCl4 Ga(III)Cl4(-) (AMIFIL)

-230.50

3.82

-5.71

-

2.12

0.16

-

7.06

9

Ga2 Gallium, dimer

104.80

-14.31

-3.18

-

-23.35

-128.39

-

-22.20

3

Ga2C14N4H26 Ga(III)2N4C4 (DMPZGA)

-17.70

1.65

-3.65

-

-52.54

74.27

-

-124.41

9

Ga2C10N2H24O2 Ga(III)2N2O2C4 (BARNEO)

-93.10

-7.60

4.84

-

-57.29

59.95

-

-88.27

9

Ga2S Ga2S

5.00

25.79

8.86

-

35.21

-16.05

-

2.30

82

Ga2Cl6 Gallium trichloride, dimer

-233.10

16.81

0.13

-

-18.82

-6.22

-

0.95

3

Ge Germanium, atom

89.50

0.00

0.00

-

-27.71

0.00

-

0.00

1

GeH4 Germane

21.70

3.43

-4.35

-

10.36

7.32

-

-8.25

3

GeC Germanium carbide

151.00

30.48

9.89

-

27.56

52.56

-

78.31

3

GeC3H9 Trimethylgermanium, cation

165.00

8.64

-15.19

-

11.41

15.44

-

-2.36

99

GeC3H9 Trimethylgermanium

2.20

-7.75

6.76

-

-15.88

-5.51

-

-5.63

99

GeC4H12 Tetramethylgermanium

-32.00

6.41

9.18

-

-2.32

5.77

-

-0.81

99

GeC7H18 t-Butyltrimethylgermane

-55.70

8.12

15.16

-

4.60

9.64

-

16.60

99

GeC8H20 Tetraethylgermanium

-38.60

-12.38

-2.46

-

-17.13

-21.85

-

-18.72

33

GeC12H28 Tetrapropylgermanium

-54.20

-17.43

-7.77

-

-23.25

-33.19

-

-21.40

33

GeC24H20 Tetraphenylgermanium

106.50

-8.64

-13.34

-

4.41

-15.46

-

-21.59

33

GeC26H20 Triphenyl phenylethynyl germanium

138.40

20.07

6.25

-

21.13

-0.88

-

-20.68

7

GeC28H28 Tetrabenzyl germanium

92.80

-35.42

-24.06

-

-18.86

-30.21

-

-12.38

7

GeC5NH15 Dimethylaminetrimethylgermane

-29.10

8.05

7.38

-

-12.56

1.12

-

-3.36

99

GeO Germanium oxide

-11.04

21.66

4.20

-

4.97

20.11

-

11.67

3

GeC5H14O Ethoxytrimethylgermane

-87.80

11.73

11.37

-

-3.55

-2.29

-

-0.54

99

GeC4H12O4 Tetramethoxygermanium

-192.10

-10.86

-9.92

-

-53.81

-60.57

-

-41.46

70

GeC8H20O4 Tetraethoxygermanium

-230.80

-6.36

-4.42

-

-33.40

-48.48

-

-23.46

9

GeC15H21O6 GeO6(+) (ACACGE)

-168.70

-51.21

-14.33

-

-13.73

-33.31

-

0.39

9

GeF Germanium fluoride

-8.00

-8.66

-8.93

-

4.39

-13.39

-

-8.58

3

GeC6NH12O3F GeNO3F (GAQMEQ)

-215.30

-6.19

-5.27

-

-30.57

-36.71

-

-7.23

9

GeC12H8O4F GeN4F(-) (BEGLII)

-278.10

-0.33

8.49

-

-23.07

-16.27

-

5.78

9

GeF2 Germanium difluoride

-121.00

13.55

-6.63

-

13.42

0.44

-

-2.85

3

GeC14N2H24O2F2GeC2O2F2 (LIBZAX)

-270.00

11.82

3.94

-

18.96

11.29

-

41.59

9

GeF4 Germanium tetrafluoride

-284.40

-0.45

0.66

-

-5.85

21.04

-

10.14

100

GeC10N2H10F4 GeF4N2 (HUMCOH)

-252.30

21.09

16.20

-

26.71

32.12

-

52.07

9

GeF6 GeF6(2-) (IWOQOA)

-436.30

63.07

1.37

-

19.19

57.34

-

54.29

9

GeC3F11 GeC3F2(-) (FEXFUJ)

-684.00

23.42

-18.30

-

29.19

-18.70

-

17.37

9

GeC6N2H6S2 GeC2S2 (ASOWAG)

76.50

-4.46

-11.87

-

7.13

9.78

-

1.42

9

GeCl Germanium chloride

37.10

-18.33

-16.34

-

-8.40

-17.23

-

-19.51

3

GeC3H9Cl Trimethylchlorogermane

-63.80

10.95

8.56

-

3.65

5.11

-

1.70

99

GeC12H8ClO4 GeO4Cl(-) (CLDXGE)

-237.60

-4.74

4.75

-

-29.48

-26.94

-

-3.64

9

GeC12H8S2ClO2 GeS2O2Cl(-) (CUTKOR)

-155.90

-13.99

-15.08

-

-0.90

8.66

-

14.17

9

GeCl2 GeCl2 (DIOXGC)

-58.10

9.84

10.98

-

-0.41

12.77

-

5.99

9

GeCl2 Germanium dichloride

-42.00

-5.62

-3.82

-

10.20

-1.98

-

-8.47

3

GeC4H8S3Cl2 GeCl2S2 (CTTGER)

-89.10

9.22

9.02

-

12.53

10.29

-

14.74

9

GeCl3 GeCl3(-) (FASSUO)

-165.20

-3.48

4.73

-

-14.45

-3.86

-

2.73

9

GeC3H5Cl3O2 GeCCl3 (BOSBIU01)

-201.80

2.24

6.54

-

1.73

-14.17

-

6.21

9

GeCl4 Germanium tetrachloride, cation

156.80

5.79

-0.20

-

-18.95

5.60

-

34.76

3

GeCl4 Germanium tetrachloride

-118.50

6.68

-2.10

-

-9.18

-20.20

-

-7.27

3

Ge2 Germanium, dimer

113.10

40.59

15.54

-

-17.82

-30.77

-

84.45

3

Ge2H6 Digermane

38.80

-0.84

-9.69

-

6.78

0.32

-

8.11

3

Ge2C6H18 Hexamethyl digermane

-41.10

2.37

11.53

-

-10.79

-0.22

-

17.12

9

Ge2C12H30 Hexaethyl digermane

-60.30

-15.52

2.88

-

-21.15

-30.68

-

5.55

9

Ge2C36H30 Hexaphenyldigermane

156.70

-20.58

-16.88

-

2.99

-11.09

-

4.25

7

Ge2C6H18O Bis(trimethylgermanium) oxide

-127.00

23.57

25.90

-

4.43

16.19

-

8.89

99

Ge2C36H30O (C6H5)3Ge-O-Ge(c6h5)3

61.90

13.77

15.43

-

38.51

-1.94

-

-8.84

7

Ge2C4H4Cl4 Ge2C4Cl4 (CGECHD10)

-82.00

6.47

-15.68

-

-9.58

-30.69

-

-34.43

9

Ge3H8 Trigermane

54.20

-6.14

-14.57

-

4.20

-12.48

-

21.03

3

Ge3C3H6Cl6 Ge3C3Cl6 (FITGOF)

-217.20

25.76

5.00

-

6.83

-22.11

-

-8.61

9

As Arsenic, dication

731.30

-30.30

-28.28

-

-23.28

-58.48

-

-20.32

3

As Arsenic, cation

298.64

18.67

-7.73

-

3.43

-11.57

-

24.58

7

As Arsenic, atom

72.30

0.00

0.00

-

-1.61

0.00

-

0.00

1

AsH3 Arsine

15.88

-20.60

-4.50

-

-3.21

-12.87

-

-11.64

3

C3AsH9 Trimethylarsine

2.80

8.09

2.34

-

-17.70

-2.17

-

-22.64

15

C4AsH12 As(V)C4(+) (MASINC10)

135.10

13.14

10.87

-

7.91

14.84

-

39.01

9

C6AsH15 Triethylarsine (DFT)

-16.20

22.89

14.31

-

-4.23

-5.92

-

-15.89

9

C18AsH15 Triphenylarsine

97.60

12.53

1.56

-

10.45

-7.75

-

-12.48

33

AsN Arsenic nitride

80.60

-1.60

6.07

-

24.06

56.69

-

37.05

9

AsNH4 AsH2-NH2

30.20

-19.26

-4.60

-

-20.75

-21.38

-

-18.02

9

C3AsNH6 As(III)C3 (CNMARS)

45.00

-8.73

-9.97

-

-21.27

-17.76

-

-33.72

9

C3AsH9O As(V)C3O (ASOXCA)

-30.80

4.06

23.89

-

-7.04

20.90

-

56.12

9

AsH3O3 As(OH)3

-130.60

-8.56

-12.81

-

-36.12

-27.60

-

-27.59

9

C3AsH9O3 Trimethyl arsenite

-131.10

18.28

6.10

-

-10.89

-12.36

-

-18.76

15

C6AsH7O3 As(V)O3C (ARSACP)

-79.90

-7.87

3.60

-

-23.19

-1.24

-

43.83

9

C6AsH15O3 Triethyl arsenite

-156.80

19.19

7.43

-

1.54

-4.68

-

-7.86

15

C9AsH21O3 Tri-n-propyl arsenite

-173.70

20.50

10.23

-

2.54

-4.95

-

-5.47

15

AsH2O4 As(V)O4(-) (DAYQAV)

-194.70

-14.70

1.82

-

-32.87

12.83

-

62.15

9

C4AsH9O5 As(V)O5 (HTOASP)

-195.10

8.72

-6.19

-

-36.84

-43.06

-

13.48

9

AsF3 Arsenic trifluoride

-187.80

18.71

17.24

-

-2.40

24.91

-

-11.10

3

AsF5 Arsenic pentafluoride

-295.60

-2.89

-11.85

-

7.77

15.53

-

9.45

82

AsF6 As(V)F6(-) (BONMOG)

-447.60

-5.71

3.27

-

20.12

35.03

-

36.02

9

AsS Arsenic sulfide

48.50

-18.83

10.32

-

-3.82

21.95

-

-5.42

82

C4AsN2H10Cl As(III)N2Cl (LEWVIS)

-3.80

9.62

0.57

-

-29.33

-12.49

-

-14.32

9

AsCl3 Arsenic trichloride

-62.50

13.53

-6.95

-

-7.71

-22.61

-

-2.09

3

C3AsNH9Cl3 As(III)NCl3 (ASCTMA)

-83.80

8.96

7.12

-

6.88

-10.70

-

17.88

9

AsCl5 Arsenic pentachloride

-65.10

3.04

-0.15

-

-9.00

-8.68

-

54.79

9

As2 Arsenic, dimer

53.11

-1.26

-4.95

-

-7.46

4.23

-

-16.11

3

C2As2H6 AsAsC (ARSMET)

32.10

6.73

6.09

-

-1.77

9.44

-

-15.70

9

As2O2F8 As(V)F4O2(2-) (PYDFAS)

-627.60

-16.57

-0.04

-

10.95

16.20

-

116.39

9

C4As2F12 As(III)2C4 (HIRCIU)

-624.10

-11.55

3.12

-

127.93

45.75

-

131.85

9

C4As2H12S2 As(V)(III)C4S2 (DMSARS)

-9.40

1.66

17.87

-

26.42

36.38

-

54.00

9

As3 Arsenic, trimer

62.48

-4.72

4.32

-

-5.82

4.18

-

4.06

82

C5As3H9S3 As(III)S2C (MARSTA)

4.90

-9.41

-19.16

-

28.77

0.66

-

15.83

9

As4 Arsenic, tetramer

34.39

2.97

17.76

-

0.05

1.73

-

13.20

3

C2As4H4O4 As(III)O2C (ASOXAD)

-118.00

-26.15

-12.26

-

-44.86

-48.52

-

-34.01

9

As4O6 As4O6

-254.00

-29.18

2.47

-

-33.89

-44.97

-

-20.96

9

C5As5H15 As(III)As2C (ASMETH)

19.70

-38.05

-23.22

-

-1.12

-14.95

-

-46.74

9

Se Selenium, cation

276.49