Date: Sun Jul 12 11:36:02 2020 Errors in Heat of Formation

Errors in Calculated Heats of Formation (kcal/mol)

(Home Accuracy Manual)

Empirical

Name

Expt.

PM7

PM6-D3H4

PM6

PM6-DH2X

PM6-DH+

RM1

Ref.

H Hydrogen, cation

365.72

-58.34

-54.26

-54.26

-54.26

-54.26

-37.80

1

H Hydrogen, atom

52.10

0.00

0.00

0.00

0.00

0.00

0.00

1

H2 Hydrogen

0.00

-32.01

-0.27

-25.73

-25.73

-25.73

-1.90

2

Li Lithium, cation

163.91

-14.71

-16.89

-16.89

-16.89

-16.89

-

3

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

81.20

11.48

3.04

3.04

3.04

3.04

-

4

Li Lithium, atom

38.41

0.00

0.00

0.00

0.00

0.00

-

1

LiH Lithium hydride

33.28

-0.70

9.09

9.09

9.09

9.09

-

3

Li2 Lithium dimer

51.60

-15.76

-20.58

-20.58

-20.58

-20.58

-

3

Be Beryllium, atom

76.96

0.00

0.00

0.00

0.00

0.00

-

1

BeH Beryllium hydride, cation

276.40

-45.24

-24.79

-24.79

-24.79

-24.79

-

5

BeH Beryllium hydride

75.60

-18.88

-6.19

-6.19

-6.19

-6.19

-

3

BeH2 Beryllium dihydride

30.00

-22.92

13.69

13.69

13.69

13.69

-

5

LiBeH Lithium beryllium hydride

75.80

0.54

0.55

0.55

0.55

0.55

-

6

Be2 Beryllium, dimer

152.30

2.23

-7.73

-7.73

-7.73

-7.73

-

5

B Boron, cation

229.74

-13.29

32.07

32.07

32.07

32.07

-

7

B Boron, atom

135.70

-37.24

-5.54

-5.54

-5.54

-5.54

-

7

BH Borane(1)

107.40

-4.85

-6.49

-6.49

-6.49

-6.49

-

8

BH2 Borane(2)

81.30

-5.88

6.23

6.08

6.08

6.08

-

9

BH3 Borane

23.90

-0.36

10.59

8.86

8.86

8.86

-

8

B2 Boron dimer

198.40

-41.22

3.43

3.43

3.43

3.43

-

8

B2H4 Diborane(4)

45.70

-7.02

12.63

11.64

11.58

11.58

-

10

B2H6 Diborane

8.50

4.14

11.23

5.59

5.53

5.53

-

3

B4H10 Tetraborane(10)

15.80

-10.18

4.36

-5.42

-5.95

-5.95

-

3

B5H9 Pentaborane(9)

17.50

7.21

18.48

12.74

12.09

12.09

-

3

B5H11 Pentaborane(11)

24.30

-6.18

2.91

-4.76

-5.77

-5.77

-

11

B6H10 Hexaborane(10)

22.60

1.42

8.15

3.36

2.21

2.21

-

3

B10H14 Decaborane(14)

7.10

-1.67

-10.65

-14.06

-18.50

-18.50

-

11

C Carbon, cation

430.64

-70.19

-57.77

-57.77

-57.77

-57.77

-48.07

7

C Carbon, atom

170.89

0.00

0.00

0.00

0.00

0.00

0.00

1

CH Methylidyne

142.40

-3.24

-0.95

-0.95

-0.95

-0.95

-2.84

12

CH2 Methylene, singlet

99.80

3.08

7.81

6.10

6.10

6.10

2.31

5

CH2 Methylene, triplet

99.80

-20.98

-24.88

-25.47

-25.47

-25.47

-27.55

13

CH3 Methyl, cation

261.00

-8.68

-0.58

-3.70

-3.70

-3.70

-15.14

14

CH4 Methane

-17.89

3.49

16.08

5.60

5.60

5.60

4.00

15

LiCH3 Methyl lithium

25.20

-2.26

1.11

-4.48

-4.48

-4.48

-

6

C2H2 Acetylene

54.34

2.80

2.38

2.41

2.39

2.39

-7.90

15

C2H3 Vinyl, cation

266.00

-5.53

-2.54

-4.49

-4.52

-4.52

-13.55

16

C2H3 Vinyl

59.60

-1.61

-0.85

-2.24

-2.26

-2.26

0.42

16

C2H4 Ethylene, cation

257.00

-11.31

-7.95

-10.40

-10.44

-10.44

-18.12

17

C2H4 Ethylene

12.45

1.41

6.36

3.26

3.23

3.23

2.31

15

C2H4 Methylmethylene

90.30

-11.41

-4.83

-10.03

-10.04

-10.04

-8.13

18

C2H5 Ethyl, cation

216.00

-1.51

6.27

-0.12

-0.16

-0.16

-3.36

19

C2H5 Ethyl radical

25.00

-8.08

-1.20

-7.81

-7.84

-7.84

-8.66

20

C2H6 Ethane

-20.04

1.84

14.93

4.22

4.18

4.18

2.54

7

LiC2H Lithium acetylide

64.90

7.01

8.68

8.71

8.71

8.71

-

5

LiC2H3 LiCH=CH2

49.70

-6.09

-3.41

-5.02

-5.03

-5.03

-

21

LiC2H5 Ethyl lithium

26.20

-8.27

-1.86

-9.23

-9.27

-9.27

-

6

B4C2H6 C2B4H6

29.40

28.26

25.08

25.83

25.27

25.27

-

9

C3 Carbon, trimer

196.00

-19.86

-18.05

-18.05

-18.06

-18.06

0.00

5

C3H3 Cyclopropenyl, cation

257.00

14.21

11.16

11.25

11.20

11.20

11.13

17

C3H3 Propynyl, cation

281.00

-1.13

0.30

-0.60

-0.72

-0.72

-16.59

17

C3H4 Allene

45.63

-8.78

-5.39

-8.11

-8.28

-8.28

-1.53

15

C3H4 Cyclopropene

66.20

-2.99

-3.86

-5.28

-5.34

-5.34

3.16

15

C3H4 Propyne

44.39

1.60

5.75

0.97

0.84

0.84

-6.32

15

C3H5 Allyl, cation

226.00

2.53

6.62

4.17

4.03

4.03

-3.60

17

C3H5 Cyclopropyl, cation

235.00

18.34

19.09

15.52

15.43

15.43

18.46

17

C3H5 Propenyl, cation

237.00

-8.30

-2.98

-9.39

-9.59

-9.59

-9.04

17

C3H5 Allyl

40.00

-8.64

-5.87

-8.74

-8.88

-8.88

-9.69

16

C3H6 Cyclopropane

12.73

-0.71

3.36

-1.48

-1.58

-1.58

4.52

15

C3H6 Propene

4.88

-0.69

7.41

0.74

0.56

0.56

1.16

15

C3H7 i-Propyl radical

16.80

-11.01

-0.91

-11.02

-11.23

-11.23

-10.54

20

C3H8 Propane

-24.83

1.74

16.20

3.86

3.64

3.64

2.22

15

LiC3H7 Isopropyl lithium

24.40

-11.15

-0.56

-11.56

-11.79

-11.79

-

6

BC3H9 Trimethylborane

-29.30

5.41

19.57

5.08

4.50

4.50

-

8

C4 Carbon, tetramer

232.00

16.19

15.51

15.62

15.52

15.52

24.67

5

C4H2 Diacetylene

113.00

-0.29

-2.34

-2.15

-2.35

-2.35

-17.00

22

C4H4 Vinylacetylene

72.80

-3.09

-2.47

-3.68

-3.98

-3.98

-10.69

22

C4H6 1,2-Butadiene

38.80

-9.82

-2.50

-8.66

-9.04

-9.04

-2.54

15

C4H6 1,3-Butadiene

26.01

1.16

5.34

2.45

2.10

2.10

3.28

15

C4H6 1-Butyne

39.50

2.17

8.24

1.66

1.31

1.31

-6.08

15

C4H6 2-Butyne

34.70

0.62

9.97

0.44

0.16

0.16

-4.89

15

C4H6 Bicyclobutane

51.90

13.64

10.45

7.61

7.44

7.44

19.08

15

C4H6 Cyclobutene

37.45

-0.26

-0.68

-3.69

-3.85

-3.85

-1.62

23

C4H6 Methyl cyclopropene

58.20

-5.05

-1.99

-8.05

-8.41

-8.41

2.16

15

C4H6 Methylenecyclopropane

47.92

-9.82

-7.93

-12.09

-12.43

-12.43

-2.73

15

C4H7 2-Butenyl, cation

200.00

4.92

11.04

4.79

4.43

4.43

2.71

17

C4H7 Cyclobutyl, cation

213.00

6.62

7.64

2.30

2.07

2.07

1.45

17

C4H8 1-Butene

-0.20

-0.10

9.68

1.43

1.05

1.05

1.70

15

C4H8 cis-2-Butene

-1.86

-2.25

9.40

-0.64

-1.05

-1.05

-0.29

15

C4H8 Cyclobutane

6.78

-9.05

-3.39

-10.29

-10.55

-10.55

-11.36

15

C4H8 Isobutene

-4.30

-1.35

10.80

-0.75

-1.21

-1.21

0.63

15

C4H8 trans-2-Butene

-3.00

-2.08

9.70

-0.46

-0.83

-0.83

0.46

15

C4H9 Isobutyl, cation

176.00

-12.39

-0.72

-16.13

-16.69

-16.69

-7.96

17

C4H9 Isobutyl

4.50

-9.02

5.52

-9.52

-10.08

-10.08

-8.63

20

C4H10 Isobutane

-32.41

3.46

20.40

4.90

4.38

4.38

3.00

15

C4H10 n-Butane, trans

-30.36

2.15

18.25

4.32

3.88

3.88

2.72

15

LiC4H9 n-Butyl lithium

9.50

-3.80

5.29

-5.08

-5.48

-5.48

-

9

LiC4H9 t-Butyl lithium

21.20

-21.10

-5.17

-20.49

-20.97

-20.97

-

6

B2C4H6 C4B2H6

70.80

10.58

-1.83

-0.81

-1.34

-1.34

-

9

C5H5 Cyclopentadienyl, anion

21.30

-9.07

-4.41

-3.75

-4.12

-4.12

2.39

24

C5H6 Cyclopentadiene

32.10

0.20

0.91

-0.02

-0.43

-0.43

-0.89

23

C5H8 1,2-Dimethyl cyclopropene

46.40

-2.95

4.50

-6.14

-6.86

-6.86

5.04

25

C5H8 1,4-Pentadiene

25.30

-2.91

2.39

-1.88

-2.56

-2.56

-0.03

15

C5H8 1,cis-3-Pentadiene

19.10

-0.68

7.35

0.40

-0.25

-0.25

2.54

15

C5H8 1,trans-3-Pentadiene

18.10

-0.27

7.26

1.05

0.46

0.46

2.60

15

C5H8 Bicyclo(2.1.0)-pentane

37.30

-0.40

-1.40

-5.83

-6.23

-6.23

-0.77

25

C5H8 Cyclopentene

8.30

-2.92

1.47

-3.22

-3.74

-3.74

-4.80

23

C5H8 Isoprene

18.00

0.51

9.37

1.34

0.68

0.68

2.48

26

C5H8 Methylene cyclobutane

29.10

-10.67

-7.99

-13.98

-14.52

-14.52

-11.51

27

C5H8 Spiropentane

44.30

-5.82

-5.68

-11.09

-11.70

-11.70

1.31

15

C5H9 Cyclopentyl, cation

188.00

-0.54

4.81

-2.29

-2.89

-2.89

-3.03

28

C5H10 2-Methyl-2-butene

-9.92

-3.55

12.85

-2.19

-2.95

-2.95

-1.25

7

C5H10 cis-2-Pentene

-6.14

-2.75

10.73

-1.04

-1.72

-1.72

-0.34

29

C5H10 cis-Dimethylcyclopropane

1.30

-1.46

7.92

-3.52

-4.27

-4.27

1.66

25

C5H10 Cyclopentane

-18.30

-1.65

6.82

-1.83

-2.49

-2.49

-4.20

23

C5H10 trans-2-Pentene

-7.90

-1.86

11.71

-0.04

-0.70

-0.70

0.65

15

C5H12 Isopentane

-36.80

3.34

22.34

5.12

4.25

4.25

3.34

7

C5H12 n-Pentane

-35.10

1.81

19.57

4.08

3.40

3.40

2.47

15

C5H12 Neopentane

-40.30

4.77

25.44

5.28

4.34

4.34

2.28

15

C6H6 Benzene

19.81

3.15

3.79

4.38

3.67

3.67

3.21

15

C6H6 Fulvene

47.50

7.56

6.74

6.20

5.45

5.45

5.81

15

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

40.10

-0.09

3.68

1.07

0.28

0.28

3.44

7

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

41.10

0.05

4.10

1.00

0.16

0.15

3.63

7

C6H8 1,3-Cyclohexadiene

25.40

-5.19

-3.34

-6.07

-6.92

-6.96

-6.33

15

C6H8 1,4-Cyclohexadiene

25.00

-5.02

-3.68

-6.27

-7.12

-7.12

-6.01

26

C6H10 1,2-Dimethylcyclobutene

19.80

-3.34

4.42

-7.75

-8.76

-8.76

-3.61

25

C6H10 1,5-Hexadiene

20.10

-2.92

4.15

-1.71

-2.67

-2.67

0.11

15

C6H10 1-Methyl cyclopentene

-1.05

-3.72

4.87

-4.48

-5.37

-5.38

-5.28

7

C6H10 3-Methyl cyclopentene

2.31

-2.84

4.27

-3.48

-4.46

-4.46

-5.21

7

C6H10 4-Methyl cyclopentene

3.50

-4.28

2.70

-5.04

-6.05

-6.05

-6.49

7

C6H10 Bicyclopropyl

30.90

-1.42

-0.20

-5.93

-6.77

-6.77

6.52

15

C6H10 Cyclohexene

-1.08

-2.27

3.27

-2.93

-3.89

-3.89

-4.31

15

C6H11 Cyclohexyl, cation

177.00

1.12

7.41

-1.12

-2.18

-2.18

-0.39

28

C6H12 1-Hexene

-10.06

-0.38

12.65

1.26

0.38

0.38

1.54

7

C6H12 2,3-Dimethyl-1-butene

-15.74

0.96

18.13

2.09

0.77

0.77

1.79

7

C6H12 2,3-Dimethyl-2-butene

-16.80

-3.66

19.67

-2.93

-4.17

-4.17

-2.26

7

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

-14.79

-2.22

16.22

-0.49

-1.56

-1.56

-0.33

7

C6H12 4-Methyl-1-pentene

-11.82

0.52

14.73

1.88

0.69

0.69

1.55

7

C6H12 Cyclohexane

-29.49

2.06

11.81

1.98

0.90

0.90

-1.35

23

C6H14 2,2-Dimethyl butane

-44.35

5.26

28.32

6.34

4.95

4.95

3.32

7

C6H14 2,3-Dimethyl butane

-42.49

4.41

26.69

6.10

4.79

4.79

3.72

7

C6H14 2-Methyl pentane

-41.66

3.01

23.70

4.94

3.80

3.79

3.30

7

C6H14 3-Methyl pentane

-41.10

3.28

24.42

5.43

4.18

4.18

3.72

26

C6H14 n-Hexane

-39.92

1.57

20.94

3.89

2.96

2.96

2.29

15

LiC6H5 Phenyl lithium

54.70

-9.71

-7.78

-7.05

-7.64

-7.64

-

21

BC6H15 Triethylborane

-37.70

-3.95

17.06

-2.88

-4.42

-4.42

-

8

C7H7 Benzyl, cation

212.00

13.60

12.96

12.48

11.36

11.36

4.74

30

C7H7 Tropylium, cation

209.00

9.41

6.24

6.52

5.39

5.39

6.11

31

C7H8 Cycloheptatriene

43.20

-4.65

-4.92

-5.82

-6.98

-6.98

-4.12

23

C7H8 Norbornadiene

59.70

-0.56

-2.59

-2.67

-3.66

-3.66

-9.49

25

C7H8 Toluene

11.99

1.21

6.39

2.21

1.08

1.09

1.68

15

C7H12 1,2-Dimethyl cyclopentene

-9.89

-4.25

9.43

-4.91

-6.30

-6.30

-5.44

7

C7H12 1-Ethyl cyclopentene

-5.98

-2.99

7.69

-3.27

-4.47

-4.47

-4.90

7

C7H12 1-Methyl cyclohexene

-19.42

6.20

16.32

5.41

4.06

4.06

4.51

7

C7H12 Norbornane

-12.40

3.12

9.24

1.81

0.54

0.54

-5.74

32

C7H14 1,1-Dimethyl cyclopentane

-33.05

0.29

15.32

-0.84

-2.50

-2.50

-4.37

7

C7H14 1,2-cis-Dimethyl cyclopentane

-30.96

0.13

14.22

-0.40

-2.03

-2.03

-3.57

7

C7H14 1,2-trans-Dimethyl cyclopentane

-32.67

-0.02

13.97

-0.63

-2.21

-2.21

-2.99

7

C7H14 1,3-cis-Dimethyl cyclopentane

-31.93

-0.70

13.00

-1.57

-3.07

-3.07

-3.88

7

C7H14 1-Heptene

-14.89

-0.66

14.04

1.09

-0.03

-0.03

1.38

7

C7H14 Ethyl cyclopentane

-30.37

-0.84

12.16

-0.94

-2.37

-2.37

-3.55

7

C7H14 Methyl-cyclohexane

-36.99

3.10

15.75

2.84

1.35

1.35

-0.53

7

C7H16 2,2,3-Trimethyl butane

-48.69

5.59

32.54

6.76

4.80

4.79

3.59

7

C7H16 2,2-Dimethyl pentane

-49.29

4.89

29.68

6.17

4.46

4.46

3.47

7

C7H16 2,3-Dimethyl pentane

-47.62

5.21

29.43

7.26

5.45

5.45

5.18

7

C7H16 2,4-Dimethyl pentane

-48.30

5.36

28.44

6.29

4.55

4.55

5.48

7

C7H16 2-Methyl hexane

-46.60

2.85

25.18

4.87

3.47

3.47

3.25

7

C7H16 3,3-Dimethyl pentane

-48.17

5.80

31.42

7.40

5.53

5.53

4.70

7

C7H16 3-Ethyl pentane

-45.34

3.53

26.45

6.22

4.38

4.37

5.10

7

C7H16 3-Methyl hexane

-45.96

2.95

25.77

5.21

3.68

3.68

3.73

7

C7H16 n-Heptane

-44.85

1.39

22.42

3.81

2.64

2.64

2.23

15

C8H8 Cubane

148.70

-23.06

-44.06

-42.16

-42.97

-42.97

-48.64

15

C8H8 Cyclooctatetraene

70.70

-11.07

-13.65

-12.29

-14.02

-14.03

-8.74

26

C8H8 Styrene

35.30

1.81

3.79

2.92

1.49

1.49

2.57

15

C8H10 Ethylbenzene

7.15

1.33

8.59

3.01

1.40

1.40

2.03

15

C8H10 m-Xylene

4.14

-0.77

8.76

-0.16

-1.71

-1.71

0.17

15

C8H10 o-Xylene

4.56

-0.23

10.24

1.16

-0.46

-0.46

0.10

15

C8H10 p-Xylene

4.31

-0.61

9.30

0.36

-1.18

-1.18

0.04

15

C8H12 1,5-Cyclooctadiene

13.70

0.00

4.74

-0.89

-2.96

-2.96

3.57

7

C8H12 4-Vinyl cyclohexene

16.62

-3.59

0.73

-4.44

-6.22

-6.22

-4.50

7

C8H14 1-Octyne

19.29

1.94

14.51

1.64

0.32

0.32

-6.00

7

C8H14 2,5-Dimethyl 2,4-hexadiene

-4.59

-5.01

16.52

-4.57

-6.32

-6.32

-0.71

7

C8H14 2-Octyne

15.24

0.37

16.35

0.30

-0.96

-0.96

-5.20

7

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

-0.54

-5.29

16.99

-3.23

-5.03

-5.03

-1.12

7

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

0.74

-9.47

10.94

-7.41

-9.67

-9.67

-4.94

7

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

-0.92

-8.59

11.96

-6.05

-8.52

-8.52

-3.93

7

C8H14 3-Octyne

14.94

1.24

17.49

1.26

-0.03

-0.03

-4.56

7

C8H14 4-Octyne

14.36

1.66

17.78

1.45

0.18

0.18

-4.16

7

C8H14 Bicyclo(2.2.2)-octane

-24.10

0.85

7.76

-1.38

-3.41

-3.41

-8.24

32

C8H14 Bicyclo-2,2,2-octane

-23.70

0.45

7.36

-1.78

-3.80

-3.80

-8.64

7

C8H16 1-Octene

-19.82

-0.83

15.52

1.02

-0.35

-0.35

1.32

7

C8H16 Ethylcyclohexane

-41.05

2.58

17.31

2.76

0.86

0.86

-0.44

7

C8H18 2,2,3,3-Tetramethyl butane

-53.99

6.62

39.10

7.39

4.73

4.73

3.49

7

C8H18 2,2,3-Trimethyl pentane

-52.60

4.90

34.10

6.43

3.99

3.99

3.21

7

C8H18 2,2,4-Trimethyl pentane

-53.57

4.40

32.01

5.41

2.97

2.96

3.19

7

C8H18 2,2-Dimethyl hexane

-53.71

4.16

30.63

5.59

3.60

3.60

2.92

7

C8H18 2,3,3-Trimethyl pentane

-51.73

5.43

35.07

7.01

4.53

4.53

3.27

7

C8H18 2,3,4-Trimethyl pentane

-51.97

6.31

34.11

7.49

4.99

4.99

5.79

7

C8H18 2,3-Dimethyl hexane

-51.13

3.50

29.42

5.69

3.59

3.59

3.85

7

C8H18 2,4-Dimethyl hexane

-52.44

3.85

29.81

5.87

3.75

3.75

4.43

7

C8H18 2,5-Dimethyl hexane

-53.21

4.02

29.39

5.79

3.88

3.88

4.21

7

C8H18 2-Methyl heptane

-51.50

2.64

26.62

4.77

3.11

3.11

3.16

7

C8H18 3,3-Dimethyl hexane

-52.61

4.96

32.29

6.70

4.51

4.51

4.34

7

C8H18 3,4-Dimethyl hexane

-50.91

4.45

31.64

6.48

4.29

4.29

4.55

7

C8H18 3-Ethyl hexane

-50.40

3.29

27.89

6.14

3.99

3.99

5.28

7

C8H18 3-Ethyl-2-methyl pentane

-50.48

4.13

30.83

6.63

4.25

4.24

5.24

7

C8H18 3-Ethyl-3-methyl pentane

-51.38

6.94

35.09

8.62

6.10

6.10

6.50

7

C8H18 3-Methyl heptane

-50.82

2.67

27.16

5.07

3.28

3.28

3.60

7

C8H18 4-Methyl heptane

-50.69

2.47

26.99

4.86

3.06

3.06

3.58

7

C8H18 n-Octane

-49.86

1.30

23.98

3.82

2.40

2.40

2.25

15

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

-32.20

22.73

32.76

6.37

3.47

3.47

-

9

C9H10 alpha-Methyl styrene

28.27

-1.31

4.55

-0.05

-2.16

-2.17

-0.11

7

C9H10 Cyclopropyl benzene

36.02

1.49

1.23

-0.12

-1.93

-1.93

5.22

7

C9H18 1,3,5-Trimethyl cyclohexane

-51.48

4.77

23.24

4.28

1.91

1.91

0.67

7

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

-49.37

3.95

22.62

3.37

0.81

0.81

0.26

7

C9H20 3,3-Diethylpentane

-55.41

5.17

35.82

8.18

5.09

5.09

6.26

15

C9H20 n-Nonane

-54.66

1.00

25.33

3.62

1.95

1.95

2.05

15

BC9H21 Tri-isopropylborane

-60.10

-1.33

27.74

-0.08

-4.27

-4.27

-

15

BC9H21 Tripropylborane

-56.60

-0.03

25.29

1.77

-1.44

-1.45

-

33

C10H8 Azulene

73.50

5.63

1.24

2.70

0.50

0.50

6.41

15

C10H8 Naphthalene

36.05

3.67

2.36

4.03

1.85

1.85

1.84

15

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

134.30

5.21

2.31

-2.78

-4.11

-4.11

0.91

7

C10H10 1-Butynl benzene

59.42

3.97

8.65

3.32

1.50

1.50

-2.56

7

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

53.10

-0.87

-8.57

-5.89

-8.44

-8.44

-9.97

7

C10H10 Bulvalene

79.85

-9.71

-19.07

-17.78

-20.19

-20.19

-9.96

7

C10H10 Diisopropenyldiacetylene

118.10

-0.41

8.78

-3.00

-4.63

-4.63

-10.11

7

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

74.00

-2.52

-7.37

-11.83

-13.91

-13.91

-6.58

7

C10H12 1,2,6,7-Cyclodecatetraene

85.11

-23.31

-19.45

-23.81

-26.72

-26.72

-8.48

7

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

72.30

-8.22

-11.64

-16.10

-18.36

-18.36

-5.59

7

C10H12 Tetralin

6.22

-1.49

2.85

-1.98

-4.35

-4.34

-4.30

7

C10H14 (1-Methylpropyl) benzene

-4.17

2.69

15.03

4.76

2.15

2.15

3.17

7

C10H14 (2-Methylpropyl) benzene

-5.15

2.42

13.97

4.00

1.38

1.38

2.87

7

C10H14 1,2,3,4-Tetramethyl benzene

-8.61

-1.94

20.73

-1.26

-3.99

-3.99

-2.07

7

C10H14 1,2,3,4-Tetramethylfulvene

19.90

-3.76

14.57

-5.11

-8.00

-8.00

-4.10

7

C10H14 1,2,3,5-Tetramethyl benzene

-10.33

-3.22

16.81

-1.98

-4.59

-4.59

-2.18

7

C10H14 1,2,4,5-Tetramethyl benzene

-11.30

-1.62

19.23

-0.58

-3.20

-3.20

-1.23

7

C10H14 tert-Butyl benzene

-5.42

4.19

19.53

5.51

2.75

2.76

2.75

7

C10H14 Tetrahydrotriquinacene

3.00

-3.58

-4.16

-8.51

-11.43

-11.44

-13.04

7

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

-5.90

-5.62

16.35

-6.00

-9.10

-9.11

-6.31

7

C10H16 Adamantane

-31.90

3.26

6.92

-1.27

-4.26

-4.26

-12.22

34

C10H16 Camphene

-6.80

5.10

17.55

3.11

-0.07

-0.07

-3.77

7

C10H16 Perhydrotriquinacene

-24.46

-2.00

1.29

-6.80

-9.83

-9.84

-11.93

7

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

-26.48

0.55

18.72

-0.54

-3.88

-3.88

-0.67

7

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

-26.58

-2.62

15.39

-2.96

-5.73

-5.73

-5.06

7

C10H18 cis-Decalin

-40.45

6.55

16.37

4.31

1.49

1.49

0.26

7

C10H18 Spiro(4-5)decane

-34.68

-2.44

9.05

-4.64

-7.64

-7.64

-9.38

7

C10H18 trans-Decalin

-43.54

3.12

12.97

1.27

-1.47

-1.47

-3.61

7

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

-39.90

3.21

32.84

4.10

1.06

1.06

0.74

7

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

-30.30

0.85

31.42

0.12

-3.60

-3.60

1.10

7

C10H20 1-Decene

-29.78

-1.08

18.58

0.98

-0.89

-0.89

1.29

7

C10H20 Butyl cyclohexane

-50.95

2.25

20.28

2.63

0.16

0.16

-0.36

7

C10H20 Pentyl cyclopentane

-45.15

-1.48

16.47

-1.24

-3.47

-3.47

-3.72

7

C10H22 2,2,5,5-Tetramethylhexane

-68.00

7.04

40.81

7.89

4.71

4.70

4.22

7

C10H22 3,3,4,4-Tetramethylhexane

-63.46

9.92

47.32

11.36

7.60

7.60

6.80

7

C10H22 n-Decane

-59.67

0.91

26.89

3.62

1.71

1.71

2.07

7

C11H16 Pentamethylbenzene

-16.10

-2.90

25.20

-2.06

-5.32

-5.32

-3.27

7

C11H22 1,1,4-Trimethylcycloheptane

-50.26

2.49

27.14

1.53

-2.48

-2.53

2.84

7

C11H22 Hexyl cyclopentane

-50.07

-1.66

17.93

-1.32

-3.80

-3.80

-3.77

7

C11H22 Pentyl cyclohexane

-55.88

2.01

21.79

2.54

-0.18

-0.18

-0.44

7

C11H24 Undecane

-64.60

0.74

28.37

3.55

1.39

1.39

2.01

7

C12H8 Acenaphthylene

61.60

10.55

6.09

8.78

5.68

5.68

5.82

7

C12H8 Biphenylene

100.48

5.79

-4.35

-2.14

-4.94

-4.94

4.06

7

C12H10 Acenaphthene

37.40

1.11

0.08

-0.45

-3.56

-3.56

-2.86

7

C12H10 Biphenyl

43.53

2.07

0.87

3.49

0.59

0.59

1.33

15

C12H18 Hexamethylbenzene

-18.50

-6.12

25.68

-5.36

-9.28

-9.28

-7.37

7

C12H24 Hexylcyclohexane

-60.80

1.79

23.17

2.43

-0.54

-0.54

-0.49

7

C12H26 n-Duodecane

-69.24

0.28

29.55

3.19

0.77

0.77

1.65

15

BC12H27 Tri-isobutylborane

-67.00

-1.86

46.82

-5.65

-12.34

-12.34

-

15

BC12H27 Tri-s-butylborane

-58.00

-17.86

16.57

-15.40

-21.26

-21.27

-

15

BC12H27 Tributylborane

-68.60

-4.59

26.44

-2.58

-6.06

-6.06

-

15

C13H10 Fluorene

41.83

7.19

4.42

5.93

2.60

2.60

3.65

7

C13H28 Tri-t-butylmethane

-56.20

6.74

59.62

5.30

-1.21

-1.22

7.95

7

C13H28 Tridecane

-74.45

0.38

31.31

3.39

0.73

0.73

1.87

7

C14H10 Anthracene

55.20

5.18

1.48

4.29

0.56

0.56

1.25

15

C14H10 Diphenylethyne

92.00

8.61

5.23

7.66

4.79

4.79

1.25

7

C14H10 Phenanthrene

49.50

5.08

2.69

4.78

0.91

0.91

1.32

15

C14H12 9,10-Dihydro-phenanthrene

37.07

0.04

0.06

-0.34

-4.34

-4.34

-3.28

7

C14H12 9-Methyl-9H-fluorene

35.38

7.95

8.65

7.29

3.11

3.11

4.15

7

C14H12 Octalene

131.80

-26.44

-32.19

-28.46

-33.45

-33.46

-21.48

7

C14H12 Stilbene

53.36

6.35

5.93

7.33

4.14

4.14

7.41

7

C14H14 1,2,3,4-Tetrahydrophenanthrene

22.07

0.68

3.41

-0.51

-4.57

-4.57

-3.87

7

C14H14 4,4'-Dimethylbiphenyl

26.60

-0.51

7.53

0.63

-3.12

-3.12

-0.50

7

C14H14 Bibenzyl

32.41

2.01

3.89

3.65

0.12

0.12

3.32

7

C14H16 1,4,5,8-Tetramethynaphthalene

19.50

-3.95

14.14

-4.22

-8.76

-8.77

-2.97

7

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

-8.90

-4.05

3.69

-6.45

-10.55

-10.55

-10.17

7

C14H20 Diadamantane

-34.87

2.80

1.03

-5.08

-10.34

-10.34

-22.35

7

C14H24 1,3,5,7-Tetramethyladamantane

-68.00

8.83

28.69

2.79

-2.71

-2.72

-10.02

7

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

-40.22

-7.03

43.78

-6.18

-13.03

-13.03

-5.12

7

C14H28 Cyclotetradecane

-57.18

-7.88

18.40

-7.34

-12.63

-12.64

-1.43

7

C14H28 n-Nonylcyclopentane

-64.85

-2.19

22.36

-1.55

-4.78

-4.78

-3.97

7

C14H28 Octylcyclohexane

-70.65

1.43

26.11

2.27

-1.19

-1.19

-0.64

7

C14H30 3,3,4,4-Tetraethylhexane

-63.46

5.98

55.93

7.12

-0.14

-0.14

9.03

7

C14H30 Octamethylhexane

-59.35

5.08

66.01

4.59

-2.67

-2.67

0.87

7

C14H30 Tetradecane

-79.38

0.21

32.79

3.32

0.41

0.41

1.81

7

C15H12 4-Methylphenanthrene

46.80

3.37

5.73

3.12

-1.50

-1.50

0.87

7

C15H22 1-Methyldiadamantane

-39.85

1.85

5.26

-6.00

-12.15

-12.15

-23.29

7

C15H22 3-Methyladamantane

-37.60

0.26

2.21

-7.25

-13.27

-13.27

-24.12

7

C15H22 4-Methyldiadamantane

-43.53

3.94

6.03

-4.53

-10.35

-10.36

-22.21

7

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

-24.90

0.79

25.63

0.64

-4.92

-4.92

-4.95

7

C15H30 n-Nonylcyclohexane

-75.58

1.26

27.59

2.20

-1.51

-1.51

-0.72

7

C15H32 Pentadecane

-84.81

0.54

34.77

3.75

0.59

0.59

2.25

7

C16H10 Fluoranthene

69.78

9.20

2.94

6.94

2.04

2.04

3.20

7

C16H10 Pyrene

53.94

8.65

3.82

7.54

2.56

2.56

2.25

7

C16H14 2,7-Dimethylphenanthrene

34.20

0.79

7.37

0.03

-4.74

-4.74

-2.25

7

C16H14 4,5,9,10-Tetrahydropyrene

21.60

5.69

5.85

3.53

-1.58

-1.57

-0.46

7

C16H14 9,10-Dimethylphenanthrene

40.00

-0.07

9.66

-0.38

-5.55

-5.55

-3.54

7

C16H16 (2.2)Metaparacyclophane

52.18

-8.87

-5.09

-5.69

-13.09

-13.09

-6.93

7

C16H16 [2.2]Metacyclophane

40.70

0.91

5.64

4.32

-3.07

-3.07

4.43

7

C16H16 [2.2]Paracyclophane

58.48

-10.85

-7.14

-7.52

-15.69

-15.69

-9.03

7

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

9.73

-0.10

1.40

-3.99

-9.39

-9.39

-9.26

7

C16H28 Tricyclo[8.2.2.2]-hexadecane

-36.40

3.60

22.18

-2.43

-10.67

-10.66

6.72

7

C16H32 1-Hexadecene

-59.37

-2.10

27.47

0.55

-2.81

-2.81

0.92

7

C16H32 Decylcyclohexane

-80.51

1.08

29.06

2.12

-1.84

-1.84

-0.78

7

C16H32 n-Undecylcyclopentane

-74.70

-2.54

25.30

-1.71

-5.43

-5.44

-4.11

7

C17H34 n-Dodecylcyclopentane

-79.63

-2.72

26.78

-1.78

-5.76

-5.76

-4.18

7

C17H34 Undecylcyclohexane

-85.43

0.90

30.53

2.04

-2.17

-2.17

-0.86

7

C17H36 Heptadecane

-94.15

-0.33

37.21

3.08

-0.58

-0.58

1.60

7

C18H14 p-Terphenyl

66.60

1.40

-1.39

3.29

-1.84

-1.84

0.08

7

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

68.00

-9.37

-3.81

-3.75

-10.84

-11.67

-2.86

7

C18H18 3,4,5,6-Tetramethylphenanthrene

38.30

-9.96

7.64

-7.71

-14.56

-14.57

-11.70

7

C18H20 [3.3]Paracyclophane

30.92

-12.16

-4.59

-7.34

-17.36

-17.36

-6.14

7

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

13.70

4.62

26.18

9.08

1.37

1.36

4.67

7

C18H36 Dodecylcyclohexane

-90.36

0.73

32.02

1.97

-2.48

-2.49

-0.90

7

C18H36 n-Tridecylcyclopentane

-84.55

-2.91

28.26

-1.87

-6.09

-6.09

-4.23

7

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

-59.90

4.40

75.91

0.27

-11.38

-11.39

11.64

7

C18H38 Octadecane

-99.08

-0.50

38.69

3.01

-0.90

-0.90

1.53

7

BC18H15 Triphenylborane

63.90

-6.66

-5.20

0.48

-6.39

-6.41

-

9

BC18H33 Tricyclohexylborane

-60.30

-15.60

2.91

-18.44

-26.99

-27.01

-

9

BC18H39 Tri-n-hexylborane

-94.40

-9.71

31.49

-6.81

-11.84

-11.84

-

15

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

61.90

-3.61

1.41

-1.56

-7.10

-7.11

-0.65

7

C19H38 n-Tetradecylcyclopentane

-89.48

-3.07

29.74

-1.94

-6.41

-6.42

-4.32

7

C19H38 n-Tridecylcyclohexane

-95.28

0.55

33.49

1.89

-2.82

-2.82

-0.97

7

C19H40 Nonadecane

-104.00

-0.68

40.16

2.92

-1.23

-1.23

1.46

7

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

76.90

2.72

-3.03

3.16

-4.38

-4.39

-5.92

7

C20H16 3,9-Dimethylbenz[a]anthracene

45.10

8.60

13.14

7.00

0.63

0.63

3.84

7

C20H16 5,6-Dimethyl chrysene

62.70

-2.36

4.77

-2.36

-9.53

-9.54

-6.92

7

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

66.30

-2.62

4.43

-2.60

-9.77

-9.75

-6.34

7

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

3.40

8.66

46.05

6.63

-1.98

-1.99

0.34

7

C20H30 Hexacyclopropylethane

111.50

3.38

7.25

-10.88

-21.60

-21.61

32.52

7

C20H36 Tetra-tert-butyltetrahedrane

6.20

19.05

58.93

9.96

-2.46

-2.47

30.67

7

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

-71.60

-9.91

27.26

-8.89

-19.09

-19.10

-7.44

7

C20H40 Tetradecylcyclohexane

-100.21

0.37

34.97

1.82

-3.14

-3.14

-1.03

7

C20H42 Eicosane

-108.93

-0.85

41.64

2.85

-1.55

-1.55

1.41

7

C21H26 1,8-Paracyclophane

6.90

-3.04

9.82

2.31

-6.85

-6.84

3.09

7

C21H42 Hexadecylcyclopentane

-99.33

-2.23

34.52

-1.18

-6.33

-6.35

-2.69

7

C21H42 Pentadecylcyclohexane

-105.14

0.90

37.26

2.44

-2.90

-2.90

-0.15

7

BC21H45 Tri-n-heptylborane

-108.70

-10.74

35.43

-7.52

-13.30

-13.30

-

15

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

26.60

-3.63

7.40

0.05

-10.95

-10.97

-4.75

7

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

-50.40

-3.97

36.86

-2.42

-14.99

-14.99

-2.98

7

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

-58.40

4.46

45.89

6.53

-6.06

-6.06

6.47

7

C22H44 n-Hexadecylcyclohexane

-110.06

0.01

37.91

1.66

-3.80

-3.80

-1.18

7

C24H18 p-Quaterphenyl

91.40

-1.05

-5.40

1.35

-6.03

-6.03

-2.91

7

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

10.40

-2.30

12.96

2.88

-9.38

-9.39

-3.52

7

C24H32 6,6'-Paracyclophane

-18.50

2.89

20.48

8.06

-1.89

-1.87

11.12

7

BC24H51 Tri-n-octylborane

-123.00

-11.76

39.37

-8.23

-14.76

-14.77

-

15

C25H20 Tetraphenylmethane

93.90

2.91

0.87

11.11

-0.53

-0.54

3.78

7

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

95.40

5.98

-2.47

7.79

-4.11

-4.19

3.74

35

C26H22 1,1,1,2-Tetraphenylethane

87.30

2.47

2.92

11.54

-1.44

-1.51

7.37

7

C26H22 1,1,2,2-Tetraphenylethane

85.40

0.52

-1.38

8.99

-3.28

-3.37

7.08

7

C26H26 Pentacyclo hexacosa nonane

78.00

-14.09

-4.71

-5.81

-22.63

-22.68

-5.95

7

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

-33.30

2.91

53.98

8.10

-3.97

-3.98

0.09

7

C26H54 11-n-butyl docosane

-141.80

2.57

56.68

6.92

-0.09

-0.10

7.15

7

C26H54 5-n-butyl docosane

-140.40

1.27

55.28

5.52

-1.46

-1.46

5.73

7

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

94.30

-0.44

0.44

2.90

-11.60

-11.61

-4.09

35

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

16.60

-6.01

19.66

-1.35

-17.77

-17.80

5.20

7

C31H64 11-Decyl heneicosane

-167.30

1.24

64.56

6.83

-1.23

-1.24

6.63

7

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

-60.60

1.35

68.77

11.93

-5.83

-5.90

6.63

7

C32H66 Dotriacontane

-166.50

-4.51

57.80

0.38

-7.00

-7.01

-0.95

7

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

-50.80

-15.22

55.47

-1.88

-21.23

-21.30

-6.62

7

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

-58.60

-24.39

55.56

-10.59

-32.66

-32.84

-11.06

7

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

-58.60

-21.23

58.72

-5.59

-28.60

-28.66

-5.26

7

N Nitrogen, cation

448.30

-10.30

-4.76

-4.76

-4.76

-4.76

-2.56

7

N Nitrogen, atom

113.00

0.00

0.00

0.00

0.00

0.00

0.00

1

NH2 Amidogen

45.50

-3.06

2.04

-1.08

-1.08

-1.08

-1.45

5

NH3 Ammonia

-11.00

6.74

16.80

7.86

7.86

7.86

3.90

5

NH4 Ammonium, cation

155.00

-0.19

11.40

-3.10

-3.10

-3.10

-15.64

36

LiNH2 LiNH2

8.40

9.62

5.29

1.89

1.89

1.89

-

6

BNH6 BH3-NH3

-11.70

-12.84

3.94

-6.66

-6.72

-6.72

-

9

CN Cyanide

104.00

-0.24

-1.86

-1.86

-1.86

-1.86

4.94

5

CNH Hydrogen cyanide

32.30

-2.45

0.94

0.94

0.94

0.94

-1.76

5

CNH Hydrogen isocyanide

46.40

-7.72

0.16

0.16

0.16

0.16

-3.95

37

CNH4 CH2-NH2, cation

178.00

3.13

8.34

4.95

4.93

4.93

-5.71

20

CNH4 CH3-NH.

37.00

-1.83

5.55

0.50

0.49

0.49

2.43

20

CNH4 CH3NH, anion

30.50

0.83

12.72

7.38

7.36

7.36

9.75

24

CNH5 Methylamine

-5.50

2.07

11.31

3.10

3.07

3.07

1.27

15

LiCN Lithium isocyanide

32.60

-4.53

-1.55

-1.55

-1.55

-1.55

-

21

C2NH3 Acetonitrile

17.70

0.51

7.58

2.81

2.70

2.70

4.06

7

C2NH3 Methyl isocyanide

39.08

-0.17

10.94

6.39

6.32

6.32

6.85

7

C2NH5 Ethyleneimine (Azirane)

30.20

2.09

2.44

-0.64

-0.70

-0.70

6.13

15

C2NH6 Dimethyl nitrogen, anion

24.70

-0.55

16.15

6.16

6.00

6.00

0.67

24

C2NH7 Dimethylamine

-4.43

0.19

11.42

1.35

1.17

1.17

0.60

15

C2NH7 Ethylamine

-11.40

0.06

10.21

0.23

0.04

0.04

-0.32

15

B2C2NH11 N,N-Dimethylamine diborane

-27.90

7.57

27.67

13.64

12.59

12.59

-

15

C3NH3 Acrylonitrile

44.10

-0.35

3.09

1.89

1.63

1.63

2.56

15

C3NH5 Ethyl cyanide

12.10

1.52

10.50

3.92

3.59

3.59

4.72

22

C3NH7 Cyclopropylamine

18.42

-0.34

1.90

-3.99

-4.30

-4.30

0.30

7

C3NH9 Isopropylamine

-20.00

2.41

14.80

1.69

1.21

1.21

0.71

15

C3NH9 n-Propylamine

-16.80

0.58

12.60

1.08

0.68

0.68

0.07

15

C3NH9 Trimethylamine

-5.67

-0.52

15.78

1.23

0.77

0.77

-0.03

15

BC3NH12 Trimethyamine-Borane adduct

-20.30

-12.34

10.66

-5.94

-6.93

-6.93

-

8

BC3NH12 Trimethylborane-Ammonia adduct

-54.10

0.91

25.36

3.13

2.04

2.04

-

8

C4NH5 (E)-2-Butenenitrile

33.63

-0.54

6.22

1.52

1.06

1.06

4.04

7

C4NH5 (Z)-2-Butenenitrile

32.03

1.18

7.87

3.23

2.68

2.68

5.54

7

C4NH5 3-Butenenitrile

37.70

-0.03

4.21

1.66

1.16

1.16

3.75

7

C4NH5 Pyrrole

25.90

0.56

-0.75

-0.15

-0.53

-0.53

-2.92

15

C4NH7 Butanenitrile

7.45

0.99

11.52

3.31

2.75

2.75

4.22

7

C4NH7 Isobutane nitrile

5.60

2.37

14.19

4.40

3.74

3.74

4.59

26

C4NH9 Pyrrolidine

-0.80

-4.76

-0.46

-7.13

-7.75

-7.75

-7.22

15

C4NH11 2-Butylamine

-25.40

3.57

17.81

3.16

2.33

2.33

1.54

7

C4NH11 2-Methyl-1-propylamine

-23.57

4.32

19.18

4.58

3.74

3.74

2.02

7

C4NH11 N-Butylamine

-22.70

3.56

17.44

4.34

3.69

3.69

2.46

7

C4NH11 t-Butylamine

-28.90

4.70

20.50

2.80

1.91

1.91

0.46

15

C5NH5 Pyridine

34.60

-2.86

-1.27

-0.67

-1.28

-1.28

-4.17

15

C5NH7 N-Methyl pyrrole

24.60

1.14

4.14

0.37

-0.43

-0.43

0.85

26

C5NH9 1,2,3,6-Tetrahydropyridine

7.10

3.68

5.10

0.75

-0.13

-0.13

1.74

7

C5NH9 2-Cyanobutane

0.58

2.80

16.53

5.08

4.06

4.06

5.33

7

C5NH9 Butyl cyanide

2.65

0.86

12.95

3.18

2.39

2.39

4.04

7

C5NH9 t-Butylnitrile

-0.79

2.26

17.99

3.59

2.46

2.46

2.55

7

C5NH11 Cyclopentylamine

-13.11

0.30

7.36

-1.76

-2.78

-2.78

-4.81

7

C5NH11 Piperidine

-11.30

-2.54

3.11

-4.84

-5.87

-5.87

-5.26

26

C5NH13 N-Methyl-n-butylamine

-25.90

5.79

21.84

6.92

6.03

6.03

6.25

7

C6NH7 1-Cyclopentenecarbonitrile

37.38

-3.02

1.43

-2.78

-3.77

-3.77

-3.03

7

C6NH7 2-Cyclopentenecarbonitrile

33.90

3.44

5.61

3.28

2.21

2.21

3.11

7

C6NH7 2-Methyl pyridine

23.65

-1.93

3.54

-0.48

-1.51

-1.51

-2.74

7

C6NH7 3-Methyl pyridine

24.76

-2.69

3.76

-0.37

-1.37

-1.37

-3.82

7

C6NH7 4-Methyl pyridine

24.80

-3.51

2.37

-1.78

-2.79

-2.79

-4.06

7

C6NH7 Aniline

20.80

0.60

2.68

1.34

0.24

0.24

-4.46

15

C6NH9 2,5-Dimethyl-1H-pyrrole

9.50

-1.96

4.63

-4.02

-5.27

-5.27

-5.92

7

C6NH9 Cyclopentanecarbonitrile

11.70

-1.01

5.03

-1.06

-2.25

-2.25

-1.35

7

C6NH13 2-Methylpiperidine

-20.19

4.13

12.78

1.77

0.31

0.31

-1.29

7

C6NH13 Cyclohexamethylenimine

-10.80

-4.51

2.58

-7.29

-8.90

-8.91

-5.28

7

C6NH13 Cyclohexanamine

-25.07

4.63

13.32

2.74

1.29

1.29

-0.84

7

C6NH15 Di-n-propylamine

-27.84

1.72

19.41

2.80

1.66

1.66

2.31

7

C6NH15 Diiospropylamine

-32.58

1.97

20.68

0.21

-1.51

-1.51

1.98

7

C6NH15 Triethylamine

-22.06

1.00

19.81

-0.95

-3.13

-3.13

3.30

15

BC6NH18 Trimethylborane-Trimethylamine

-52.60

-3.55

32.35

2.32

-0.55

-0.55

-

8

C7NH5 Phenyl cyanide

51.50

2.03

2.66

3.77

2.52

2.52

2.97

15

C7NH9 1-Cyclohexenecarbonitrile

24.27

0.84

6.40

0.85

-0.63

-0.63

0.83

7

C7NH9 2,6-Dimethylpyridine

13.42

-1.76

7.48

-1.14

-2.60

-2.60

-1.95

7

C7NH9 2-Cyclohexenecarbonitrile

26.22

2.27

5.75

1.99

0.36

0.36

1.94

7

C7NH9 Benzylamine

20.98

0.12

3.15

-0.12

-1.74

-1.74

-1.15

7

C7NH9 m-Toluidine

14.60

-3.29

2.44

-3.92

-5.44

-5.44

-7.69

7

C7NH9 N-Methylaniline

20.10

1.93

6.35

2.33

0.87

0.87

0.50

7

C7NH9 o-Toluidine

12.70

0.46

7.45

0.85

-0.75

-0.75

-4.68

7

C7NH9 p-Toluidine

9.99

2.33

8.93

2.48

0.97

0.97

-2.68

7

C7NH11 Cyanocyclohexane

-0.90

3.89

11.23

3.95

2.29

2.29

2.76

7

C7NH11 Cyclohexanecarbonitrile

-0.85

3.84

11.17

3.90

2.24

2.24

2.71

7

C7NH13 Hexahydro-1H-pyrrolizine

-0.93

-7.78

-4.06

-13.01

-15.09

-15.09

-13.98

7

C7NH13 n-Heptanenitrile

-7.40

0.71

16.13

3.26

1.97

1.97

4.11

7

C7NH17 Isopropylbutylamine

-39.44

5.67

25.44

5.59

3.96

3.96

6.01

7

C8NH11 1-Norbornylcyanide

17.98

2.58

7.70

1.12

-0.88

-0.88

-5.05

7

C8NH11 1-Norbornylisocyanide

39.60

-3.35

4.72

-1.76

-3.79

-3.79

-6.65

7

C8NH11 5-Ethyl-2-methyl-pyridine

8.34

0.15

12.65

2.20

0.44

0.44

-0.65

7

C8NH11 N,N-Dimethyl aniline

24.02

-0.81

9.33

0.03

-1.95

-1.95

-0.16

7

C8NH11 N-Ethyl aniline

13.40

0.92

6.58

0.76

-1.23

-1.23

0.79

7

C8NH15 3-Azabicyclo[3.2.2]nonane

-10.44

-2.09

1.86

-7.38

-10.11

-10.12

-8.69

7

C8NH15 n-Heptyl cyanide

-12.10

0.29

17.39

2.96

1.42

1.42

3.81

7

C8NH17 N-(2-Methylpropylidene)-butylamine

-21.80

0.73

24.01

4.72

2.89

2.89

4.18

7

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

-43.21

6.11

29.48

6.67

4.52

4.52

5.37

7

C8NH19 Di-sec-butylamine

-43.88

3.69

26.53

2.79

0.29

0.29

5.17

7

C8NH19 Dibutylamine

-40.89

4.83

25.72

6.00

4.37

4.37

5.45

7

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

-41.80

5.42

27.44

6.30

4.41

4.41

5.06

7

C8NH19 n-Octylamine

-41.46

1.92

22.40

3.08

1.45

1.44

1.25

7

C9NH7 Isoquinoline

48.90

-0.31

-0.55

1.16

-0.87

-0.87

-3.71

7

C9NH7 Quinoline

47.92

1.77

1.08

2.78

0.75

0.75

-2.08

7

C9NH9 2,6-Dimethylbenzonitrile

34.94

-1.63

8.03

-0.13

-2.50

-2.50

0.93

7

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

36.20

-1.90

-0.75

-3.43

-6.05

-6.05

-8.50

7

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

36.60

-2.49

-1.44

-4.01

-6.64

-6.64

-8.78

7

C9NH11 1,2,3,4-Tetrahydroquinoline

19.60

-2.80

-1.77

-4.86

-7.20

-7.20

-8.67

7

C9NH11 5,6,7,8-Tetrahydroquinoline

16.96

-4.14

0.99

-3.89

-6.11

-6.12

-7.91

7

C9NH13 N,N-Dimethyl m-toluidine

17.40

-4.10

10.21

-3.83

-6.26

-6.26

-3.03

7

C9NH13 N,N-Dimethyl p-toluidine

16.50

-2.16

12.66

-1.39

-3.79

-3.79

-1.92

7

C9NH13 N-Ethyl m-toluidine

7.29

-2.99

6.84

-3.70

-6.17

-6.17

-2.48

7

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

-15.90

-5.00

4.03

-10.94

-14.21

-14.22

-12.20

7

C9NH17 Decahydro trans-quinoline

-26.99

-0.37

5.40

-4.47

-7.16

-7.16

-6.71

7

C9NH19 2,2,6,6-Tetramethyl piperidine

-38.22

1.78

20.38

-3.87

-7.34

-7.38

-5.46

7

C10NH9 2-Methyl-quinoline

38.03

1.64

4.69

1.79

-0.69

-0.69

-1.64

7

C10NH9 4-Methyl-quinoline

38.74

1.03

5.13

2.01

-0.56

-0.56

-1.88

7

C10NH9 6-Methyl-quinoline

38.48

1.48

5.17

2.13

-0.33

-0.33

-2.18

7

C10NH9 8-Methyl-quinoline

40.08

0.40

4.48

1.53

-1.06

-1.06

-3.34

7

C10NH11 2,4,6-Trimethyl-benzonitrile

25.43

-2.47

11.17

-1.70

-4.52

-4.52

0.81

7

C10NH11 2,4,6-Trimethylphenyl isocyanide

56.60

-15.26

2.45

-10.44

-13.21

-13.21

-9.95

7

C10NH15 N,N-Diethyl aniline

14.80

-5.47

7.63

-5.38

-8.78

-8.77

-2.46

7

C10NH19 n-Nonyl cyanide

-21.90

-0.10

20.30

2.77

0.73

0.73

3.63

7

C11NH11 2,6-Dimethyl quinoline

28.90

1.12

8.68

1.05

-1.87

-1.87

-2.02

7

C11NH11 2,7-Dimethyl quinoline

29.11

0.68

7.96

0.35

-2.57

-2.57

-2.27

7

C11NH15 1-Adamantyl cyanide

-1.80

2.60

5.10

-1.96

-5.78

-5.78

-11.32

7

C11NH15 1-Adamantyl isocyanide

17.48

-0.82

4.32

-2.71

-6.48

-6.48

-9.47

7

C11NH17 2-Methyl-6-t-butylaniline

-10.70

4.32

27.43

4.19

0.14

0.14

-1.07

7

C11NH21 n-Undecanenitrile

-27.10

0.00

22.05

2.97

0.68

0.69

3.84

7

C12NH9 Carbazole

50.10

5.97

0.28

3.23

-0.13

-0.13

-2.46

7

C12NH11 2-Biphenylamine

44.08

-0.43

-0.32

0.54

-3.15

-3.18

-5.73

7

C12NH11 Biphenylamine

48.20

2.12

-1.13

1.40

-1.81

-1.83

-2.07

7

C12NH23 2-n-Butyl-2-methylhexanenitrile

-31.84

0.34

28.82

3.61

-0.36

-0.37

4.31

7

C13NH9 6,7-Benzoquinoline

58.20

5.96

4.26

6.61

2.94

2.94

0.12

7

C13NH9 a-Benzoquinoline

59.85

4.11

1.59

4.52

0.83

0.83

-1.99

7

C13NH9 Acridine

65.46

6.24

2.60

5.45

1.90

1.90

-0.01

7

C13NH9 Benzo[f]quinoline

55.90

8.66

6.53

8.80

5.09

5.09

2.80

7

C13NH9 Phenanthridine

57.48

6.68

4.98

7.33

3.66

3.66

0.84

7

C13NH11 N-Methylcarbazole

47.60

8.13

7.57

6.18

2.09

2.10

2.99

7

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

22.30

3.47

7.87

0.20

-4.14

-4.14

-3.12

7

C14NH13 9-Ethyl-9H-carbazole

40.56

7.32

8.14

5.35

0.46

0.48

3.45

7

C14NH27 Tetradecanenitrile

-41.78

-0.63

26.38

2.64

-0.39

-0.39

3.54

7

C16NH35 Dioctylamine

-76.53

-0.35

33.75

1.61

-2.02

-2.02

1.14

7

C18NH15 Triphenylamine

78.10

1.30

-4.16

1.88

-4.95

-4.96

-2.30

7

C24NH51 Trioctylamine

-114.00

0.26

51.95

4.35

-2.32

-2.31

4.96

7

N2 Nitrogen

0.00

32.99

40.57

40.57

40.57

40.57

31.79

2

N2H2 Diazene

36.00

7.51

12.15

12.18

12.18

12.18

11.62

38

N2H4 Hydrazine

22.80

-7.49

-1.34

-7.57

-7.59

-7.59

-0.33

5

CN2H2 Diazomethane

71.00

-15.03

-11.60

-12.98

-13.05

-13.05

-11.93

15

CN2H2 N=N-CH2-

79.00

14.87

18.52

17.14

17.13

17.13

22.22

39

CN2H6 Methylhydrazine

22.60

-8.16

-0.49

-8.54

-8.70

-8.70

-1.35

15

C2N2 Cyanogen

73.80

-2.31

0.26

0.36

0.25

0.25

-0.57

15

C2N2H8 1,1-Dimethylhydrazine

20.00

-7.18

5.02

-7.50

-7.95

-7.95

-1.80

15

C2N2H8 1,2-Dimethylhydrazine

22.00

-8.47

1.05

-8.83

-9.21

-9.21

-1.43

15

C2N2H8 Ethylenediamine

-4.10

1.00

8.68

-0.49

-1.02

-1.06

-1.27

7

C3N2H4 1H-Pyrazole

42.90

1.89

-0.59

-0.07

-0.39

-0.39

-0.05

7

C3N2H4 Imidazole

31.76

1.46

1.77

2.27

1.96

1.96

-3.81

7

C3N2H10 1,2-Propanediamine

-12.81

1.50

11.99

-0.33

-1.24

-1.19

-1.79

7

C4N2 Dicyanoacetylene

126.50

0.11

1.37

1.67

1.35

1.35

-3.95

15

C4N2H2 Fumaronitrile

81.30

-3.72

-2.14

-1.55

-2.10

-2.10

0.00

15

C4N2H4 1,3-Diazine

47.00

-6.80

-2.44

-1.88

-2.37

-2.37

-8.04

15

C4N2H4 Pyrazine

46.90

-2.55

0.06

0.65

0.13

0.13

-6.25

15

C4N2H4 Pyridazine

66.50

-13.35

-11.84

-11.32

-11.84

-11.84

-15.94

15

C4N2H4 Succinonitrile

50.11

-1.37

3.29

0.76

0.09

0.09

3.07

7

C4N2H6 2-Methyl-1H-imidazole

21.50

2.26

6.07

1.95

1.22

1.22

-3.24

7

C4N2H8 (Dimethylamino) acetonitrile

27.34

0.88

12.77

2.29

1.34

1.34

2.43

7

C4N2H8 1,4,5,6-Tetrahydropyrimidine

13.20

-0.82

4.43

0.12

-0.71

-0.71

-2.74

7

C4N2H10 Piperazine

6.00

-0.79

1.34

-4.63

-5.64

-5.64

-5.47

7

C5N2H6 2-Aminopyridine

28.23

-0.05

3.54

2.34

1.33

1.33

-5.92

7

C5N2H6 3-Aminopyridine

34.46

-3.04

-0.19

-1.79

-2.76

-2.76

-10.39

7

C5N2H6 4-Aminopyridine

31.05

-3.20

-0.29

-1.61

-2.59

-2.59

-9.43

7

C5N2H6 Dimethyl propanedinitrile

47.12

-1.95

8.59

-0.35

-1.61

-1.61

-1.37

7

C5N2H8 2-Ethyl-1H-imidazole

16.30

2.51

8.29

2.63

1.44

1.44

-2.91

7

C5N2H10 Diethylcyanamide

15.20

3.86

18.11

5.76

4.43

4.43

4.54

7

C5N2H12 Butylmethyldiazene

18.86

-5.19

12.83

-1.43

-2.48

-2.48

1.35

7

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

-8.29

1.70

19.28

2.02

0.68

0.68

0.87

7

C6N2H4 2-Cyanopyridine

67.09

0.38

1.14

2.14

1.01

1.01

-2.07

7

C6N2H4 3-Cyanopyridine

66.42

-2.48

-0.88

0.24

-0.89

-0.89

-3.45

7

C6N2H4 4-Cyanopyridine

67.76

-2.86

-1.65

-0.54

-1.68

-1.68

-3.97

7

C6N2H8 2,3-Dimethyl pyrazine

30.11

-4.24

8.24

-1.63

-3.08

-3.08

-6.94

7

C6N2H8 Hexanedinitrile

35.70

0.36

8.83

3.24

2.08

2.08

6.12

7

C6N2H8 Phenylhydrazine

48.49

-4.84

-4.97

-6.64

-8.06

-8.06

-3.10

7

C6N2H12 3(Dimethylamino) propanenitrile

21.60

-5.65

10.00

-3.81

-5.30

-5.30

-2.19

7

C6N2H12 Tetramethyldiazetine

35.90

9.18

22.58

3.62

1.67

1.67

1.22

7

C6N2H12 Triethylenediamine

11.50

-0.66

2.17

-6.38

-8.31

-8.31

-8.30

7

C6N2H14 1,2-Diisopropyldiazene

8.60

-1.87

18.56

-0.56

-2.29

-2.29

0.97

7

C6N2H14 Dipropyldiazene

12.40

-4.16

15.55

-0.57

-1.90

-1.90

2.28

7

C7N2H6 1H-Benzimidazole

43.43

8.07

6.14

7.68

6.05

6.05

-0.24

7

C7N2H6 1H-Indazole

58.08

4.99

0.34

2.00

0.36

0.36

0.27

7

C7N2H10 1-Methyl-1-phenylhydrazine

50.38

-4.56

-0.43

-6.67

-8.60

-8.60

-2.69

7

C7N2H10 t-Butylmalononitrile

30.29

3.39

18.14

4.86

2.55

2.55

3.94

7

C7N2H10 Trimethyl pyrazine

17.80

-3.01

12.80

-0.38

-2.21

-2.21

-6.02

7

C7N2H12 1-Piperidineacetonitrile

19.80

3.11

9.91

1.75

-0.26

-0.26

0.03

7

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

9.40

-4.14

12.93

-6.73

-9.39

-9.39

-11.23

7

C8N2H4 m-Dicyanobenzene

86.69

-0.46

0.16

1.81

0.01

0.01

0.89

7

C8N2H4 o-Dicyanobenzene

87.83

-0.01

0.57

2.29

0.33

0.33

0.90

7

C8N2H4 p-Dicyanobenzene

85.64

0.39

1.08

2.73

0.93

0.93

1.96

7

C8N2H6 Phthalazine

78.85

-9.44

-9.35

-7.71

-9.59

-9.59

-13.67

7

C8N2H6 Quinazoline

58.10

-0.09

2.07

3.74

1.88

1.88

-4.14

7

C8N2H6 Quinoxaline

57.43

5.65

5.70

7.36

5.46

5.46

-1.02

7

C8N2H12 n-Pentylmalonodinitrile

32.45

-1.09

11.97

1.52

-0.40

-0.40

1.77

7

C8N2H12 Tetramethylbutanedinitrile

24.05

1.35

21.51

3.52

0.40

0.40

1.99

7

C8N2H12 Tetramethylpyrazine

13.10

-6.39

15.02

-3.90

-6.29

-6.29

-8.89

7

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

22.08

-7.34

3.53

-11.05

-13.73

-13.73

-19.54

7

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

10.00

-12.08

7.53

-13.82

-16.96

-16.96

-19.51

7

C8N2H18 Di-n-butyldiazene

2.19

-3.78

19.06

-0.15

-1.96

-1.97

2.57

7

C8N2H18 Di-tert-butyldiazene

-8.70

2.64

30.40

2.35

-0.59

-0.59

1.61

7

C8N2H20 1,2-Dibutylhydrazine

-14.20

-4.62

13.83

-5.98

-8.35

-8.36

2.32

7

C9N2H8 3-Quinolinamine

49.81

-0.44

-0.01

-0.50

-2.92

-2.92

-10.23

7

C9N2H8 5-Quinolinamine

50.33

-1.52

-0.23

-1.01

-3.55

-3.55

-10.09

7

C9N2H8 6-Quinolinamine

49.26

-1.13

-0.83

-1.31

-3.74

-3.74

-10.39

7

C9N2H8 8-Quinolinamine

44.84

1.85

3.19

3.18

0.57

0.59

-7.42

7

C9N2H18 2-(Diethylamino)-pentanenitrile

-1.10

1.65

23.42

3.38

0.04

0.04

4.73

7

C10N2H8 2,2-Bipyridyl

69.10

-2.65

-3.09

-0.93

-3.42

-3.42

-8.15

7

C10N2H8 2,4-Bipyridyl

67.93

-1.33

-0.72

0.82

-1.68

-1.69

-5.97

7

C10N2H8 4,4'-Bipyridine

70.05

-6.05

-5.53

-2.95

-5.58

-5.59

-9.72

7

C10N2H10 2,3-Dimethyl quinoxaline

41.32

2.62

11.62

3.87

0.99

0.99

-2.47

7

C10N2H12 alpha N,N-dimethylamino phenylacetonitrile

52.66

-5.76

5.69

-4.30

-7.25

-7.25

-3.01

7

C10N2H16 Ethyl(1,1-dimethylpropyl)malonodinitrile

14.64

5.79

30.35

8.95

4.73

4.73

6.15

7

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

15.31

2.90

27.93

6.44

2.15

2.15

4.18

7

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

18.96

3.52

30.09

6.13

1.70

1.70

4.04

7

C12N2H8 Phenazine

80.90

5.32

1.92

4.74

1.35

1.35

-3.88

7

C12N2H8 Phenazone

89.90

-3.66

-6.31

-3.85

-7.33

-7.33

-12.70

7

C12N2H10 cis-Azobenzene

107.70

-17.67

-19.24

-15.75

-19.49

-19.52

-21.17

7

C12N2H10 Diphenyl diazene

96.90

-1.56

-3.62

-0.99

-3.92

-3.92

-2.94

7

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

50.02

-4.19

3.90

-3.35

-6.73

-6.73

-8.29

7

C12N2H20 1,(1-Piperidinyl) cyclohexanecarbonitrile

0.84

4.06

14.29

0.10

-4.73

-4.73

-3.91

7

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

-18.00

-5.81

24.36

1.69

-4.14

-4.20

-

9

C13N2H16 a-Phenyl-1-piperidineacetonitrile

45.43

3.13

5.52

1.72

-3.14

-3.15

-1.37

7

LiC14N2H25 Li(I)N2C5 (FAGCAR)

26.60

-18.03

4.14

-14.13

-21.18

-21.22

-

9

C18N2H12 2,2'-Biquinoline

101.80

0.78

-4.19

0.38

-5.20

-5.20

-8.91

7

C20N2H36 Tetraisobutylsuccinonitrile

-26.70

-6.48

42.45

1.97

-9.51

-10.30

6.59

7

N3 Azide

99.00

7.94

10.63

10.63

10.63

10.63

-0.39

40

N3H Hydrazoic acid

70.30

2.96

3.74

3.81

3.77

3.77

1.02

41

B3N3H6 Borazole

-122.20

0.57

-0.30

0.31

-0.66

-0.66

-

8

C3N3H3 1,3,5-Triazine

53.98

-4.53

4.61

5.10

4.73

4.73

-4.37

7

C5N3H Ethylenetricarbonitrile

124.40

-7.62

-6.12

-5.07

-6.17

-6.17

-5.19

7

C5N3H3 1,1,1-Ethanetricarbonitrile

100.97

-6.19

-0.98

-4.71

-6.08

-6.08

-7.21

7

BC6N3H18 Trisdimethylaminoborane

-65.90

7.64

40.23

13.89

10.04

10.02

-

15

C9N3H3 1,3,5-Tricyanobenzene

121.80

-0.99

-0.41

1.79

-0.59

-0.59

0.36

7

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

129.24

-4.59

-4.78

-2.94

-6.59

-6.59

-5.54

7

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

94.30

6.50

4.40

8.35

3.71

3.72

-3.50

7

LiC15N3H28 Li(I)N3C (DANKUY)

18.90

-2.72

22.70

-2.11

-8.90

-8.93

-

9

CN4H2 1-H Tetrazole

76.60

-1.55

3.51

3.78

3.61

3.61

-1.03

7

CN4H2 2-H-Tetrazole

79.95

-3.60

-0.30

-0.04

-0.20

-0.20

-2.32

15

C6N4 Tetracyanoethylene

168.50

-10.47

-9.29

-7.76

-9.49

-9.49

-9.71

7

C6N4H12 1,3,5,7-Tetraazaadamantane

47.60

-16.19

-12.25

-19.63

-22.15

-22.16

-21.97

7

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

50.10

-7.07

29.37

-10.92

-19.02

-19.76

-

9

C3N6H6 Melamine

12.40

20.07

34.64

30.09

28.49

28.49

4.57

15

O Oxygen, atom

59.56

0.00

0.00

0.00

0.00

0.00

0.00

1

HO Hydroxyl radical

9.50

-2.24

3.82

3.82

3.82

3.82

-6.71

40

HO Hydroxide, anion

-33.20

-0.65

0.17

0.17

0.17

0.17

23.66

24

H2O Water

-57.80

0.00

7.74

3.49

3.49

3.49

-0.06

5

H3O Hydronium, cation

138.90

12.41

15.86

8.25

8.25

8.25

4.72

5

LiO Lithium oxide (LiO)

18.10

0.18

-3.95

-3.95

-3.95

-3.95

-

3

LiHO Lithium hydroxide

-56.90

-2.31

-1.19

-1.19

-1.19

-1.19

-

3

Li2O Lithium oxide (Li2O)

-38.40

-7.78

-16.43

-16.43

-16.43

-16.43

-

3

BeHO Beryllium hydroxide

-27.40

6.88

-1.23

-1.23

-1.23

-1.23

-

5

Be2O Beryllium oxide

-15.00

31.09

2.22

2.22

2.22

2.22

-

5

BO Boron oxide

6.00

-10.77

-17.51

-17.51

-17.51

-17.51

-

8

BH3O Hydroxyborane

-69.40

6.23

7.25

6.81

6.80

6.80

-

11

CO Carbon monoxide

-26.42

8.11

12.70

12.70

12.70

12.70

12.55

5

CHO HCO, cation

199.00

-16.64

-16.53

-16.52

-16.53

-16.53

-21.84

40

CHO HCO

10.40

-12.94

-13.98

-13.98

-13.98

-13.98

-15.31

5

CH2O Formaldehyde

-25.95

0.41

6.48

5.25

5.25

5.25

-3.56

15

CH3O CH2OH, cation

168.00

-0.28

0.58

-0.40

-0.41

-0.41

-5.65

17

CH3O Methoxy, radical

-0.50

-2.10

5.94

1.41

1.40

1.40

-4.57

20

CH3O Methoxy, anion

-36.00

4.03

7.02

2.01

2.01

2.01

6.58

24

CH4O Methanol

-48.10

-0.84

4.58

-0.24

-0.25

-0.25

-2.03

15

LiCH3O Lithium methoxide

-53.90

1.90

7.94

3.28

3.28

3.28

-

21

BCH3O BH3CO

-26.60

-15.77

-0.90

-2.96

-3.08

-3.08

-

8

C2H2O Ketene

-11.40

-7.37

-5.61

-7.09

-7.16

-7.16

1.05

15

C2H4O Acetaldehyde

-39.73

-1.40

6.59

1.54

1.46

1.46

-1.26

15

C2H4O Ethylene oxide

-12.58

1.32

5.25

2.52

2.48

2.48

7.80

15

C2H5O Ethoxy, anion

-47.50

3.33

7.99

1.22

1.13

1.13

9.86

24

C2H6O Dimethyl ether

-43.99

-1.01

7.27

-1.79

-1.94

-1.94

-1.12

15

C2H6O Ethanol

-56.20

0.33

8.10

1.31

1.17

1.17

0.40

15

C3H6O Acetone

-51.99

-3.48

7.36

-2.45

-2.74

-2.74

-0.72

15

C3H6O Propanal

-45.50

-0.45

9.81

3.02

2.77

2.77

-0.27

15

C3H6O Trimethylene oxide

-19.25

-6.12

-5.36

-9.83

-10.00

-10.00

-6.28

15

C3H8O Isopropanol

-65.10

-2.07

7.93

-2.06

-2.42

-2.42

-1.67

15

C3H8O Methyl ethyl ether

-51.70

-0.24

10.52

-0.50

-0.86

-0.86

1.09

26

C3H8O Propanol

-61.20

-0.99

8.08

-0.23

-0.59

-0.60

-1.39

15

C4H4O Acetyl acetylene

15.60

0.86

4.95

0.39

-0.04

-0.04

-8.78

26

C4H4O Furan

-8.30

2.64

-0.55

0.00

-0.29

-0.29

1.32

15

C4H6O 2,3-Dihydrofuran

-17.27

-7.82

-7.39

-10.01

-10.38

-10.38

-8.33

7

C4H6O Crotonaldehyde

-24.00

-1.40

5.92

1.16

0.75

0.75

-1.08

26

C4H6O Divinyl ether

-3.27

-3.80

-0.85

-4.01

-4.53

-4.53

1.00

15

C4H8O Butanal

-48.90

-1.91

9.84

1.46

0.98

0.98

-1.86

15

C4H8O Isobutanal

-51.60

0.47

13.77

4.01

3.38

3.38

-0.84

26

C4H8O Methyl ethyl ketone

-57.10

-2.31

11.05

-0.37

-0.88

-0.88

-0.26

26

C4H8O Tetrahydrofuran

-44.02

-4.95

-1.25

-7.35

-7.88

-7.88

-6.25

15

C4H10O Diethyl ether

-60.30

1.44

14.69

1.78

1.16

1.16

4.21

15

C4H10O t-Butanol

-74.70

-0.04

14.17

-0.41

-1.16

-1.16

-0.65

15

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

-31.10

-4.84

0.45

-6.77

-7.50

-7.50

-3.74

7

C5H8O 2-Ethylacrolein

-31.40

3.26

14.75

6.99

6.23

6.23

1.34

7

C5H8O 3,4-Dihydro-2H-pyran

-27.00

-7.54

-5.73

-9.81

-10.56

-10.57

-7.69

7

C5H8O 3-Penten-2-one

-32.60

-7.81

2.83

-6.67

-7.34

-7.34

-4.75

7

C5H8O Cyclopentanone

-46.03

-7.60

-1.65

-7.89

-8.61

-8.61

-8.09

15

C5H10O Diethyl ketone

-61.60

-1.70

14.22

1.26

0.50

0.50

-0.35

26

C5H10O Tetrahydropyran

-53.40

-2.60

2.39

-4.97

-5.85

-5.85

-4.27

15

C5H12O t-Butyl methyl ether

-67.80

-0.39

16.90

-1.97

-3.18

-3.18

0.20

26

C6H5O Phenoxy, anion

-40.50

-10.36

-11.48

-10.62

-11.47

-11.47

0.61

24

C6H6O Phenol

-23.04

0.88

1.00

1.87

0.92

0.92

0.01

15

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

-42.60

-7.75

5.63

-8.66

-9.80

-9.80

-2.22

7

C6H10O Cyclohexanone

-54.04

-5.50

1.70

-5.79

-7.00

-6.99

-6.57

15

C6H12O Methyl neopentyl ketone

-76.60

6.46

27.72

8.66

7.13

7.14

5.61

7

C6H14O Di-isopropyl ether

-76.30

0.17

18.30

-0.78

-2.47

-2.47

4.25

26

C7H6O Benzaldehyde

-8.80

2.68

4.79

5.84

4.64

4.64

-0.27

15

C7H8O Anisole

-17.30

0.23

3.74

0.37

-0.93

-0.93

1.92

15

C7H8O m-Cresol

-31.94

-0.34

3.79

-0.10

-1.47

-1.47

-0.56

7

C7H8O o-Cresol

-30.67

-0.11

5.31

1.52

0.11

0.11

-1.13

7

C7H8O p-Cresol

-29.94

-1.32

3.67

-0.23

-1.59

-1.59

-2.28

7

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

11.00

-4.01

4.60

-5.66

-7.02

-7.02

-11.06

7

C7H10O 2-Norbornanone

-40.80

0.52

4.12

-0.91

-2.33

-2.33

-7.14

7

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

-12.90

10.78

12.45

9.14

7.82

7.82

7.94

7

C7H10O Norbornan-7-one

-32.00

-5.40

-1.60

-6.86

-8.35

-8.35

-13.02

7

C7H12O 1-Methoxy cyclohexene

-38.47

-6.82

1.35

-8.68

-10.19

-10.19

-6.69

7

C7H12O Bicyclo[2.2.1]heptan-7-ol

-52.00

-0.53

2.97

-2.53

-4.10

-4.10

-9.91

7

C7H12O cis-1,2-Epoxycycloheptane

-36.40

4.48

10.26

2.75

1.04

1.04

9.86

7

C7H12O Cycloheptanone

-59.30

-1.32

7.40

-1.79

-3.64

-3.64

-0.95

7

C7H14O 2,4-Dimethyl 3-pentanone

-74.40

0.69

23.31

4.54

2.49

2.49

0.47

7

C7H14O 2-Methyl cis-cyclohexanol

-71.87

-4.46

5.31

-5.78

-7.71

-7.71

-7.61

7

C7H14O 3,3-Dimethyl-2-pentanone

-72.60

-1.42

22.31

1.24

-0.79

-0.79

-1.29

7

C7H14O 4-Heptanone

-71.30

-2.85

16.19

-0.08

-1.36

-1.36

-1.01

7

C7H14O Heptanal

-63.10

-3.02

13.71

0.67

-0.55

-0.55

-2.65

7

C7H14O t-Butyl ethyl ketone

-75.00

0.78

24.94

4.15

2.30

2.30

0.19

7

C7H16O n-Heptanol

-81.20

-0.10

15.97

1.22

-0.09

-0.09

0.32

7

C7H16O t-Butyl isopropyl ether

-85.50

1.81

24.43

0.80

-1.44

-1.44

5.42

7

C8H6O Benzofuran

3.30

6.53

3.24

4.79

3.21

3.21

4.55

7

C8H8O 1,3-Dihydro isobenzofuran

-7.20

-5.00

-6.64

-7.58

-9.20

-9.20

-6.75

7

C8H8O 1-Phenylethenol

-11.00

1.84

3.37

2.87

1.18

1.18

3.19

7

C8H8O 2,3-Dihydro-benzofuran

-11.10

-3.76

-3.72

-5.20

-6.81

-6.81

-4.92

7

C8H8O Acetophenone

-20.70

1.01

6.62

2.90

1.32

1.32

1.26

7

C8H10O 2,3-Dimethyl phenol

-37.59

-2.11

9.13

-1.26

-3.18

-3.18

-2.99

7

C8H10O 2,4-Dimethyl phenol

-38.95

-0.74

10.23

0.29

-1.54

-1.54

-1.77

7

C8H10O 2,5-Dimethyl phenol

-38.70

-1.68

8.81

-1.14

-2.97

-2.97

-2.30

7

C8H10O 2,6-Dimethyl phenol

-38.68

-0.50

11.04

1.10

-0.79

-0.79

-1.59

7

C8H10O 2-Ethyl phenol

-34.71

-0.23

7.18

1.66

-0.13

-0.13

-0.69

7

C8H10O 3,4-Dimethyl phenol

-37.44

-1.99

8.36

-1.61

-3.52

-3.52

-2.79

7

C8H10O 3,5-Dimethyl phenol

-38.63

-3.80

4.24

-4.37

-6.18

-6.18

-3.36

7

C8H10O 3-Ethyl phenol

-34.94

-1.95

4.36

-0.91

-2.76

-2.76

-2.03

7

C8H10O 4-Ethyl phenol

-34.48

-1.58

5.33

0.02

-1.82

-1.82

-2.28

7

C8H10O Benzyl alcohol

-22.60

-8.31

-6.56

-8.22

-9.98

-9.98

-8.42

7

C8H10O Ethoxybenzene

-24.30

-0.12

5.79

0.50

-1.12

-1.12

3.46

7

C8H10O Phenetole

-26.30

1.00

6.76

1.41

-0.37

-0.37

4.45

15

C8H12O 1-Methylnorcamphor

-48.90

1.08

8.63

-0.76

-2.79

-2.79

-7.95

7

C8H12O Bicyclo[2.2.2]octanone

-52.20

-4.21

0.52

-6.16

-8.33

-8.33

-11.21

7

C8H12O Bicyclo[3.2.1]octan-2-one

-52.00

-2.47

2.52

-4.15

-6.21

-6.21

-9.20

7

C8H12O Bicyclo[3.2.1]octan-3-one

-52.90

-3.45

0.67

-6.01

-8.07

-8.07

-9.55

7

C8H12O Bicyclo[3.2.1]octan-8-one

-46.20

-6.16

-1.04

-7.84

-9.95

-9.95

-13.27

7

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

-55.00

-2.96

1.60

-5.21

-7.28

-7.28

-7.57

7

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

-49.40

4.23

8.74

2.06

0.16

0.16

-0.61

7

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

-53.20

-1.75

1.72

-6.58

-9.06

-9.06

-7.63

7

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

-60.10

-0.22

18.43

1.12

-0.54

-0.54

4.22

7

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

6.40

23.77

31.47

21.53

19.37

19.36

32.46

7

C8H14O Bicyclo(2.2.2)octan-2-ol

-68.00

-0.06

3.68

-3.45

-5.84

-5.84

-8.11

7

C8H14O cis-1,2-Epoxycyclooctane

-39.50

6.86

14.72

5.01

2.63

2.63

14.73

7

C8H14O Cyclooctanone

-65.05

-0.56

10.23

-0.62

-3.25

-3.26

2.46

7

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

-80.86

0.98

28.41

4.97

2.31

2.31

-0.31

7

C8H16O 2-Octanone

-82.47

2.41

22.33

4.61

3.09

3.09

4.97

7

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

-78.50

-0.21

26.56

2.60

-0.14

-0.15

-0.43

7

C8H16O 3-Octanone

-80.93

2.04

22.78

5.11

3.58

3.58

3.84

7

C8H16O 4-Octanone

-83.49

4.30

25.03

7.22

5.69

5.69

6.22

7

C8H16O Octanal

-69.77

-1.45

16.94

2.34

0.88

0.88

-0.97

7

C8H18O 1-Octanol

-85.30

-1.09

16.62

0.32

-1.23

-1.23

-0.57

7

C8H18O 1-Tert-butoxybutane

-86.28

0.69

23.88

0.03

-2.05

-2.05

3.40

7

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

-90.82

2.43

26.73

2.06

-0.79

-0.79

6.54

7

C8H18O Di-n-butyl ether

-79.80

0.71

20.61

1.23

-0.34

-0.34

3.58

7

C8H18O Di-sec-butyl ether

-86.30

0.32

22.73

0.52

-2.00

-2.00

5.67

7

C8H18O sec-Butyl-tert-butyl ether

-88.00

1.62

26.05

1.03

-1.36

-1.36

3.73

7

C8H18O tert-Butyl ether

-86.30

-2.21

24.19

-4.52

-7.46

-7.47

1.76

7

C8H18O tert-Butyl isobutyl ether

-88.00

1.57

25.85

0.94

-1.55

-1.59

3.51

7

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

-15.10

-7.88

-7.57

-9.97

-12.08

-12.08

-9.50

7

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

-19.70

-5.33

-3.41

-6.24

-8.35

-8.35

-6.12

7

C9H10O Benzyl methyl ketone

-22.62

-5.54

0.10

-4.25

-6.66

-6.66

-2.88

7

C9H12O 2(-1-Methylethyl)-phenol

-41.90

1.10

11.04

2.82

0.29

0.29

0.68

7

C9H12O 2,4,6-Trimethyl phenol

-42.29

-6.15

9.87

-4.78

-7.12

-7.12

-7.17

7

C9H12O 3(-1-Methylethyl)-phenol

-41.90

-0.18

9.45

1.00

-1.42

-1.43

-0.96

7

C9H12O 4-(-1-Methylethyl)-phenol

-41.90

0.56

10.58

2.07

-0.35

-0.35

-0.81

7

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

-55.60

1.81

19.13

2.90

0.22

0.22

-2.07

7

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

-57.30

-3.29

3.46

-4.89

-7.81

-7.81

-7.89

7

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

-59.66

-3.20

2.02

-6.52

-9.08

-9.08

-6.78

7

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

-59.56

-3.57

1.65

-6.32

-8.67

-8.67

-8.29

7

C9H16O Cyclononanone

-66.90

-3.28

9.24

-3.21

-6.46

-6.46

1.67

7

C9H18O 2,6-Dimethyl-4-heptanone

-85.49

0.06

23.64

1.83

-0.93

-0.93

1.11

7

C9H18O 2-Nonanone

-81.45

-3.72

17.84

-1.39

-3.15

-3.15

-1.03

7

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

-83.10

-0.04

31.19

2.09

-1.40

-1.41

-1.16

7

C9H18O 5-Nonanone

-82.44

-1.79

20.64

1.29

-0.50

-0.50

0.21

7

C9H18O Di-tert-butyl ketone

-82.65

0.28

33.56

3.65

0.33

0.33

-0.98

7

C9H20O 1-Nonanol

-89.76

-1.74

17.63

-0.22

-2.02

-2.02

-1.10

7

C9H20O Amyl-t-butyl ether

-91.00

0.03

24.57

-0.75

-3.24

-3.24

3.14

7

C9H20O Butyl 1,1-dimethylpropyl ether

-91.35

1.61

26.90

1.79

-0.94

-0.94

4.63

7

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

-11.49

4.30

9.24

5.59

3.51

3.51

5.96

7

C10H14O 2-Adamantone

-55.10

-4.88

-2.77

-8.54

-11.77

-11.77

-18.36

7

C10H14O 2-Isopropyl-4-methylphenol

-47.42

-2.67

13.43

-1.80

-4.82

-4.84

-2.26

7

C10H14O 2-Isopropyl-5-methylphenol

-44.12

-6.59

7.40

-5.58

-8.55

-8.55

-6.62

7

C10H14O 2-Isopropyl-6-methylphenol

-45.42

-4.22

12.56

-2.61

-5.72

-5.73

-3.74

7

C10H14O 2-Methyl-5-isopropylphenol

-46.42

-4.17

11.03

-2.29

-5.21

-5.21

-4.96

7

C10H14O 3-Isopropyl-2-methylphenol

-43.64

-5.28

11.65

-3.60

-6.78

-6.79

-5.76

7

C10H14O 3-Methyl-2-isopropylphenol

-41.00

-8.61

7.88

-7.95

-11.23

-11.23

-6.74

7

C10H14O 3-Methyl-5-isopropylphenol

-50.22

-1.98

11.60

-1.60

-4.50

-4.50

-2.11

7

C10H14O 4-Isopropyl-2-methylphenol

-49.42

-0.73

14.79

1.46

-1.48

-1.48

-1.74

7

C10H14O 4-Isopropyl-3-methylphenol

-44.00

-4.08

11.29

-3.69

-6.89

-6.89

-3.74

7

C10H14O 4-Methyl-3-isopropylphenol

-44.24

-3.50

12.34

-2.62

-5.83

-5.83

-3.31

7

C10H14O m-tert-Butylphenol

-44.26

-2.56

11.96

-1.56

-4.60

-4.61

-4.90

7

C10H14O o-sec-Butylphenol

-45.75

-0.03

13.19

1.26

-1.83

-1.83

0.91

7

C10H14O o-tert-Butylphenol

-47.59

2.63

16.58

3.57

0.36

0.36

1.68

7

C10H14O p-sec-Butylphenol

-45.58

-0.53

11.41

1.43

-1.41

-1.41

-1.32

7

C10H14O p-tert-Butyl phenol

-44.50

-1.33

13.39

-0.35

-3.36

-3.36

-4.47

7

C10H16O 1-Adamantol

-74.30

-0.95

0.77

-6.59

-9.91

-9.91

-15.71

7

C10H16O 2-Adamantol

-71.50

-1.20

0.03

-6.36

-9.69

-9.67

-15.68

7

C10H16O Camphor

-63.90

5.92

21.37

4.09

0.51

0.51

-4.87

7

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

-68.59

-2.26

7.25

-5.41

-8.79

-8.79

-7.74

7

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

-65.77

-1.23

8.90

-4.28

-7.53

-7.53

-7.24

7

C10H18O Beta-caran-3-ol

-61.90

0.62

12.46

-5.77

-9.21

-9.21

-0.43

7

C10H18O Cyclodecanone

-72.90

-1.23

13.53

-0.48

-4.22

-4.27

5.12

7

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

-94.14

2.58

33.79

4.49

0.79

0.79

0.97

7

C10H22O Decanol

-94.46

-2.14

18.88

-0.52

-2.57

-2.57

-1.40

7

C10H22O Dipentyl ether

-93.10

3.39

26.10

3.91

1.67

1.67

6.36

7

C11H14O 2,4,5-Trimethyl-acetophenone

-45.20

-2.73

16.43

-0.86

-4.28

-4.28

-1.67

7

C11H14O 2,4,6-Trimethyl-acetophenone

-49.00

0.00

17.34

0.63

-3.02

-3.02

2.51

7

C11H16O 2-tert-Butyl-p-cresol

-49.47

-4.71

16.98

-4.38

-8.05

-8.06

-5.53

7

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

-50.50

-0.21

13.98

1.96

-1.87

-1.87

-0.09

7

C11H20O Cycloundecanone

-76.96

-2.24

15.19

-1.31

-5.71

-5.74

4.56

7

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

-100.70

2.63

32.88

2.42

-1.65

-1.65

1.03

7

C11H22O Dipentyl ketone

-92.59

-1.92

23.85

1.39

-0.90

-0.90

0.35

7

C11H24O Decyl methyl ether

-91.08

-1.55

22.43

-1.15

-3.46

-3.46

0.44

7

C12H8O Dibenzofuran

11.30

11.67

8.11

10.80

7.69

7.69

8.84

7

C12H10O m-Hydroxybiphenyl

5.10

-4.71

-6.52

-3.60

-6.75

-6.75

-6.24

7

C12H10O o-Hydroxybiphenyl

4.00

-2.11

-2.74

0.06

-3.21

-3.21

-3.64

7

C12H10O p-Hydroxybiphenyl

0.00

0.52

-0.93

1.98

-1.17

-1.17

-1.19

7

C12H16O Isobutyl phenyl ketone

-38.41

-6.54

9.22

-4.08

-7.97

-7.97

-6.02

7

C12H18O 2,6-Diisopropylphenol

-60.73

1.15

22.27

2.78

-1.51

-1.52

2.30

7

C13H10O Benzophenone

11.93

3.42

3.42

6.68

3.15

3.14

0.62

7

C14H10O Anthone

5.59

4.25

1.86

3.72

-0.19

-0.19

-0.49

7

C21H30O 1,1'-Diadamantylketone

-87.90

6.83

10.53

-0.02

-9.09

-9.10

-21.51

7

NO Nitric oxide, cation

237.00

8.55

11.56

11.56

11.56

11.56

8.82

5

NO Nitric oxide

21.58

0.72

6.14

6.14

6.14

6.14

-7.41

5

CNO NCO

38.10

-4.62

-1.12

-1.12

-1.13

-1.13

-3.43

5

CNHO Hydrogen isocyanate

-24.30

0.89

3.22

3.29

3.25

3.25

7.10

5

CNH3O Formamide

-44.50

0.40

6.07

3.86

3.81

3.81

-2.52

7

C2NH5O Acetaldoxime

-5.39

-6.53

2.82

-1.97

-2.22

-2.22

-2.56

7

C2NH5O Acetamide

-56.96

0.40

8.75

1.85

1.59

1.59

-1.00

7

C3NH3O Isoxazole

19.60

3.10

3.32

3.73

3.50

3.50

8.47

7

C3NH3O Oxalone

-3.71

4.09

1.65

2.06

1.84

1.84

2.06

7

C3NH5O Acrylamine

-31.12

0.89

6.26

3.02

2.59

2.59

-2.15

7

C3NH5O Methoxyacetonitrile

-8.50

-1.30

5.26

-0.25

-0.70

-0.70

1.15

7

C3NH7O Dimethylformamide

-45.80

1.97

13.88

4.80

4.24

4.24

4.37

15

C3NH7O N-Methyl acetamide

-59.27

3.87

14.16

4.76

4.24

4.24

5.00

7

C3NH7O Propanamide

-61.89

1.44

12.25

3.76

3.28

3.28

-0.64

7

C3NH9O Dimethylaminomethanol

-48.60

-3.44

8.46

-2.18

-2.86

-2.86

-0.86

7

C4NH5O 3-Methyl isoxazole

8.52

4.71

8.77

4.55

3.95

3.95

10.24

7

C4NH5O 5-Methyl isoxazole

8.14

3.22

8.52

4.34

3.73

3.73

10.56

7

C4NH7O 2-Pyrrolidinone

-47.17

-2.56

0.26

-4.01

-4.70

-4.70

-5.28

7

C4NH7O 4,5-Dihydro-2-methyl oxazole

-31.18

-0.99

5.59

-1.60

-2.26

-2.26

2.24

7

C4NH7O Methacrylamide

-37.69

-1.78

7.56

0.00

-0.99

-0.99

-4.71

7

C4NH9O 2-Methyl propanamide

-67.50

1.56

15.57

3.99

2.94

2.94

-1.55

7

C4NH9O Butanamide

-66.70

0.81

13.18

3.02

2.29

2.29

-1.05

7

C4NH9O Isobutylamide

-67.50

1.57

15.58

3.99

2.95

2.95

-1.56

7

C4NH11O N,N-Diethyl-hydroxylamine

-29.10

-6.02

9.22

-3.31

-4.29

-4.29

-1.76

7

C5NH5O 2-Pyridinol

-19.00

1.88

3.27

4.17

3.31

3.31

0.75

7

C5NH5O 3-Pyridinol

-10.40

-0.43

0.97

1.85

1.03

1.03

-4.10

7

C5NH5O 4-Pyridinol

-7.20

-6.81

-5.88

-5.00

-5.83

-5.83

-9.06

7

C5NH5O Pyridine 1 oxide

21.00

2.96

2.23

3.10

2.24

2.24

7.71

7

C5NH7O 3,5-Dimethyl isoxazole

-4.30

6.22

15.30

6.51

5.52

5.52

13.68

7

C5NH9O 1-Methyl-2-pyrrolidinone

-50.39

0.39

7.58

-0.91

-2.02

-2.02

-0.23

7

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

-35.59

-0.90

7.73

-1.17

-2.12

-2.13

1.80

7

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

-24.85

3.61

15.17

6.10

5.06

5.06

4.94

7

C5NH11O 1-(Dimethylamino)-2-propanone

-43.04

-4.15

11.81

-3.12

-4.59

-4.59

-2.59

7

C5NH11O 2,2-Dimethyl-propanamide

-74.83

3.35

21.64

5.31

3.79

3.79

-1.87

7

C5NH11O N,N-Dimethyl propanamide

-59.79

0.65

18.64

3.34

2.16

2.16

4.09

7

C6NH7O 2-Hydroxy-6-methylpyridine

-28.75

1.33

6.25

2.53

1.25

1.25

0.99

7

C6NH7O 2-Methyl-3-pyridinol

-20.20

0.68

7.39

2.40

1.10

1.10

-2.77

7

C6NH7O 3-Hydroxy-2-methylpyridine

-20.20

0.20

6.13

2.48

1.18

1.18

-3.34

7

C6NH7O 3-Hydroxy-6-methylpyridine

-16.70

-3.27

2.06

-1.68

-2.92

-2.92

-7.06

7

C6NH7O 4-Hydroxy-2-methylpyridine

-17.10

-7.21

-2.80

-6.54

-7.79

-7.79

-8.79

7

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

-28.75

-2.87

-1.48

-5.40

-6.70

-6.70

-4.80

7

C6NH7O m-Amino phenol

-23.60

-1.83

-1.13

-2.19

-3.52

-3.52

-7.39

7

C6NH7O o-Amino phenol

-24.95

4.53

5.30

4.33

2.45

2.63

-0.43

7

C6NH7O p-Amino phenol

-21.60

0.04

1.61

0.17

-1.15

-1.15

-6.50

7

C6NH9O Trimethyl isoxazole

-4.80

-1.75

12.70

-0.60

-2.16

-2.16

5.48

7

C6NH11O Caprolactam

-57.27

-1.00

4.56

-2.20

-4.63

-4.63

-2.24

7

C6NH11O Cyclohexanone oxime

-17.90

-8.65

0.02

-7.06

-8.68

-8.69

-8.28

7

C6NH13O N,N-Diethyl acetamide

-68.64

0.19

18.38

0.72

-1.34

-1.35

5.78

7

C6NH13O N,N-Dimethylbutyramine

-64.74

0.14

19.66

2.73

1.27

1.27

3.87

7

C7NH5O Benzoxazole

10.79

7.20

4.37

5.72

4.28

4.28

3.91

7

C7NH5O Isocyanatobenzene

-3.48

8.47

7.32

8.55

7.19

7.19

12.62

7

C7NH7O Benzamide

-24.12

4.50

7.62

6.28

4.73

4.73

0.22

7

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

-6.95

-0.62

11.33

2.54

1.02

1.02

2.33

7

C7NH13O 2-Methoxy-3,3-dimethylbutanenitrile

-39.40

2.40

20.56

3.13

0.67

0.67

3.12

7

C7NH15O N,N-Diethylaminoacetone

-55.76

-1.38

17.83

-0.36

-3.04

-3.07

1.62

7

C7NH15O N,N-Dimethyl-tert-butylcarboxamide

-68.38

1.22

27.19

2.51

-0.04

-0.04

2.88

7

C8NH5O alpha-oxo Benzeneacetonitrile

28.10

0.92

2.11

3.70

1.97

1.97

-1.57

7

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

33.40

-11.33

1.46

-6.96

-9.07

-9.07

-17.63

7

C8NH9O N-methyl-N-phenyl formamide

-18.07

3.16

8.08

5.12

3.04

3.01

3.03

7

C8NH17O Octanone-1-oxime

-35.70

-6.19

13.19

-1.17

-2.86

-2.86

-1.53

7

C8NH17O Octanone-2-oxime

-43.20

-2.76

18.31

0.97

-0.95

-0.95

0.83

7

C8NH17O Octanone-3-oxime

-41.30

-5.23

16.43

-0.59

-2.90

-2.90

-0.80

7

C8NH17O Octanone-4-oxime

-43.30

-0.33

20.77

3.47

1.37

1.37

3.79

7

C9NH7O 2(1H)-Quinolinone

-6.09

-1.03

-5.34

-3.35

-5.67

-5.67

-7.11

7

C9NH7O 3-Phenyl isoxazole

33.30

14.29

12.49

14.13

12.08

12.08

17.71

7

C9NH7O 4-Quinolinol

4.97

-1.06

-2.06

-0.05

-2.38

-2.38

-5.56

7

C9NH7O 5-Phenyl isoxazole

38.30

6.90

6.68

8.62

6.53

6.53

12.43

7

C9NH7O 8-Quinolinol

1.60

1.13

0.57

2.87

0.34

0.34

-3.20

7

C9NH7O a-Cyanoacetophenone

16.80

0.33

3.43

3.63

1.59

1.59

1.71

7

C9NH11O 2,4,6-Trimethylnitrosobenzene

25.67

-14.17

2.33

-10.81

-13.37

-13.37

-19.67

7

C9NH11O N,N-Dimethyl benzamide

-20.60

1.23

10.08

3.40

0.50

0.50

2.51

7

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

5.17

0.60

12.28

3.76

1.78

1.78

4.79

7

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

-65.40

-3.22

11.21

-10.03

-13.74

-13.75

-9.28

7

C10NH9O 2-Methyl-4-hydroxyquinoline

-5.60

-0.65

1.72

-0.84

-3.63

-3.63

-4.47

7

C10NH9O 2-Methyl-8-quinolinol

-9.42

2.16

5.46

3.20

0.12

0.19

-1.59

7

C10NH9O 3-Methyl-5-phenyl isoxazole

24.50

11.32

14.85

12.13

9.66

9.66

16.99

7

C10NH9O 4-Methyl-2-hydroxyquinoline

-14.60

5.19

8.61

5.81

2.97

2.97

2.68

7

C10NH9O 5-Methyl-3-phenyl isoxazole

23.60

12.72

15.88

12.97

10.51

10.51

18.02

7

C10NH9O beta-Cyanopropiophenone

7.20

1.10

5.61

4.36

2.07

2.07

3.56

7

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

32.70

-12.13

-1.48

-14.18

-17.27

-17.27

-5.45

7

C10NH13O 2-(Dimethylamino)-acetophenone

-11.10

0.76

11.73

3.28

0.00

0.00

0.01

7

C10NH13O N,N,4-Trimethyl benzamide

-26.90

-2.39

10.82

-0.61

-3.95

-3.95

-0.71

7

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

-12.80

1.92

8.87

1.64

-1.43

-1.44

2.02

7

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

-16.70

-1.55

12.07

0.70

-3.15

-3.17

-2.55

7

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

7.40

1.66

14.05

1.26

-2.15

-2.16

6.79

7

C11NH17O 1-Adamantanecarboxamide

-76.20

4.65

7.67

0.59

-3.80

-3.80

-12.32

7

C11NH23O N,N-Dimethylnonamide

-89.40

-0.50

27.03

2.34

-0.37

-0.37

3.67

7

C12NH9O Phenoxazine

22.50

-1.26

-4.58

-1.67

-5.12

-5.12

-8.87

7

C12NH17O 2-(Diethylamino)-1-phenylethanone

-23.00

0.94

14.92

3.86

-1.18

-1.24

3.04

7

C13NH9O 9,10-Dihydro-9-oxoacridine

8.30

4.62

-1.03

2.15

-1.74

-1.75

-5.74

7

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

62.90

-1.78

-3.81

0.51

-4.10

-4.13

3.73

7

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

-29.70

1.19

18.19

4.15

-1.33

-1.32

2.09

7

C13NH21O N,N-Dimethyl-1-adamantylcarboxamide

-68.40

-1.13

8.84

-5.11

-10.63

-10.64

-11.47

7

C14NH21O 4-Isopropylbenzylidene t-butylamine N-oxide

-12.20

1.71

23.88

1.78

-3.14

-3.14

7.68

7

N2O Nitrous oxide

19.60

8.35

8.29

8.29

8.28

8.28

4.89

5

CN2H4O Urea

-58.70

7.59

13.87

9.46

9.24

9.22

1.34

15

C2N2H6O N-Methyl urea

-56.33

4.91

14.28

7.55

7.11

7.10

2.73

7

C4N2H6O Dimethyl furazan

25.60

3.09

17.36

8.59

7.61

7.61

20.03

7

C4N2H10O Isopropylurea

-69.26

3.21

15.61

4.06

2.83

2.83

0.97

7

C5N2H8O 5-Amino-3,4-dimethylisoxazole

1.24

2.80

13.88

3.18

1.64

1.63

2.47

7

C5N2H12O (1-Methylpropyl) urea

-73.38

2.78

17.15

4.15

2.45

2.45

0.48

7

C5N2H12O N,N-diethylurea

-65.08

0.76

16.90

1.99

-0.01

-0.01

1.72

7

C5N2H12O Tetramethylurea

-49.13

-0.13

21.90

4.34

2.63

2.63

4.70

7

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

-14.20

3.75

8.80

7.79

6.65

6.65

-3.06

7

O2 Oxygen (Singlet)

22.00

3.67

19.71

19.71

19.71

19.71

-16.68

42

O2 Oxygen (Triplet)

0.00

-8.50

-16.75

-16.75

-16.76

-16.76

-20.71

2

H2O2 Hydrogen peroxide

-32.50

2.27

8.51

8.50

8.49

8.49

-4.61

5

LiH3O2 LiOH.H2O

-114.90

-7.59

-0.07

-4.16

-4.21

-4.21

-

9

LiH4O2 Li(+)(H2O)2

-5.50

1.05

11.79

3.73

3.68

3.68

-

9

Li2O2 Lithium peroxide

-58.00

19.12

16.22

16.22

16.22

16.22

-

7

Li2H2O2 Lithium hydroxide dimer

-170.00

9.26

7.81

7.89

7.79

7.79

-

5

BeH2O2 Beryllium di-hydroxide

-161.80

28.47

12.67

12.75

12.66

12.66

-

5

BO2 BO2.

-71.70

0.26

12.60

12.61

12.60

12.60

-

8

BHO2 Boron oxide hydroxide

-134.00

2.20

6.92

6.99

6.95

6.95

-

7

BHO2 HOBO

-134.30

2.49

7.22

7.29

7.25

7.25

-

3

BH3O2 Dihydroxyborane(1)

-153.10

5.05

2.46

2.58

2.54

2.54

-

11

LiBO2 LiBO2

-158.30

1.57

1.40

1.47

1.46

1.46

-

3

B2O2 O-B-B-O

-109.00

-4.03

-0.49

-0.43

-0.50

-0.50

-

43

CO2 Carbon dioxide

-94.05

9.53

9.24

9.24

9.23

9.23

12.50

5

CHO2 Formate, anion

-106.60

-6.26

-8.58

-8.58

-8.59

-8.59

4.94

24

CH2O2 Formic acid

-90.50

0.96

2.51

2.57

2.55

2.55

-0.76

15

C2H2O2 trans Glyoxal

-50.70

-1.83

4.64

4.85

4.74

4.74

-7.10

15

C2H3O2 Acetate, anion

-122.50

-4.24

-2.91

-7.70

-7.81

-7.81

8.23

24

C2H4O2 Acetic acid

-103.30

1.10

6.78

2.17

1.99

1.99

1.92

15

C2H4O2 Methyl formate

-83.60

-0.37

3.31

-0.83

-0.98

-0.98

-0.77

22

C2H6O2 Dimethyl peroxide

-30.10

2.42

15.82

7.19

6.88

6.88

4.07

15

C2H6O2 Ethylene glycol

-93.90

-1.33

1.00

-2.15

-2.42

-2.39

-3.72

15

BC2H7O2 Dimethoxyborane

-138.40

6.81

9.23

0.61

0.19

0.19

-

8

C3O2 Carbon suboxide

-22.40

-0.61

-2.67

-2.49

-2.67

-2.67

-0.98

15

C3H4O2 2-Oxo-propanal

-64.80

-2.90

6.77

2.36

1.99

1.99

-5.32

7

C3H4O2 2-Propenoic acid

-79.00

3.27

5.67

4.69

4.36

4.36

2.50

7

C3H4O2 beta-Propiolactone

-67.61

6.83

4.36

1.63

1.41

1.41

7.14

7

C3H6O2 1,3-Dioxalane

-72.10

-6.36

-7.33

-10.90

-11.24

-11.24

-10.19

7

C3H6O2 Ethyl formate

-95.20

3.06

8.61

2.61

2.18

2.18

4.17

7

C3H6O2 Methyl acetate

-97.90

1.17

9.38

0.57

0.17

0.17

3.57

22

C3H6O2 Propionic acid

-108.40

1.68

9.58

3.25

2.84

2.84

1.99

15

C3H8O2 1,3-Propanediol

-97.61

-0.29

4.58

-0.11

-0.58

-0.58

-1.08

7

C3H8O2 2-Methoxyethanol

-90.07

1.25

7.53

0.27

-0.22

-0.22

1.35

7

C3H8O2 Dimethoxymethane

-83.21

-4.25

0.92

-8.51

-9.11

-9.11

-5.35

7

C3H8O2 Propylene glycol

-102.70

-0.23

5.85

-0.41

-0.97

-0.97

-1.38

7

C4H6O2 2-Butenoic acid

-88.07

1.37

6.55

2.06

1.51

1.51

2.34

7

C4H6O2 2-Methyl-2-propenic acid

-87.79

3.41

10.75

5.07

4.40

4.40

2.66

7

C4H6O2 Diacetyl

-78.20

-4.64

8.24

-0.78

-1.52

-1.52

-4.03

15

C4H6O2 gamma Butyrolactone

-87.00

-1.38

-0.06

-4.32

-4.89

-4.89

-2.98

7

C4H6O2 Methyl 2-propenoate

-79.59

9.21

14.26

9.12

8.53

8.53

10.19

7

C4H8O2 1,1 Dimethoxy ethene

-67.10

3.21

9.79

-0.18

-0.89

-0.89

1.73

7

C4H8O2 1,3 Dioxan

-80.88

-5.74

-5.50

-10.54

-11.23

-11.23

-7.98

7

C4H8O2 1,4-Dioxane

-75.50

-6.57

-5.20

-10.14

-10.85

-10.85

-7.65

26

C4H8O2 Ethyl acetate

-106.46

2.04

12.74

1.92

1.25

1.25

6.30

7

C4H10O2 1,2-Dimethoxyethane

-81.93

-2.85

6.35

-5.11

-5.84

-5.84

-1.51

7

C4H10O2 1,4 Butandiol

-101.80

-2.05

4.17

-2.05

-2.75

-2.75

-2.38

7

C4H10O2 Diethyl peroxide

-46.10

2.72

19.84

7.88

6.82

6.82

6.14

15

C4H10O2 Dimethyl acetal

-93.10

0.58

10.81

-2.96

-3.98

-3.98

0.85

26

C5H8O2 Acetylacetone

-91.90

-4.01

7.38

-3.08

-4.11

-4.11

0.70

7

C5H10O2 Ethyl propionate

-111.50

2.63

15.58

3.08

2.16

2.16

6.36

7

C5H10O2 Isopropyl acetate

-115.10

1.91

15.09

1.25

0.11

0.11

7.18

26

C5H12O2 1,5 Pentandiol

-105.60

-3.17

4.75

-3.03

-3.98

-3.98

-3.45

7

C6H4O2 p-Benzoquinone

-29.30

0.93

0.51

1.65

0.65

0.65

-3.72

15

C6H6O2 1,2-Benzenediol

-65.68

5.18

6.37

7.42

6.21

6.21

0.30

7

C6H6O2 Hydroquinone

-66.20

1.00

1.33

2.49

1.31

1.31

-1.73

7

C6H6O2 Resorcinol

-68.04

-0.37

-1.43

-0.28

-1.46

-1.46

-1.78

7

C6H8O2 1,3-Cyclohexanedione

-80.21

-9.64

-4.82

-10.17

-11.44

-11.44

-8.55

7

C6H8O2 1,4-Cyclohexanedione

-79.49

-9.48

-4.11

-9.33

-10.67

-10.67

-9.23

7

C6H10O2 2,4-Hexanedione

-105.10

4.89

18.95

6.93

5.55

5.50

9.09

7

C6H10O2 2-Oxepanone

-94.70

0.49

6.33

-0.55

-2.09

-2.09

0.21

7

C6H10O2 3-Methyl-2,4-pentandione

-102.50

2.22

17.83

4.63

2.96

2.96

5.61

7

C6H10O2 Ethyl-(E)-2-butenoate

-89.80

0.62

11.08

0.37

-0.73

-0.73

5.09

7

C6H12O2 1,1-Dimethoxy-2-butene

-72.40

-4.72

5.25

-7.39

-8.95

-8.98

-3.19

7

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

-116.20

-2.23

11.99

-1.60

-4.53

-4.29

1.28

7

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

-100.67

1.56

9.36

-3.22

-4.90

-4.90

-3.33

7

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

-102.30

-1.52

6.60

-5.07

-6.59

-6.59

-0.97

7

C6H12O2 Ethyl butanoate

-115.90

1.76

16.27

2.11

0.94

0.94

5.58

7

C6H12O2 Hexanoic acid

-122.50

0.38

13.19

2.09

0.95

0.95

0.94

7

C6H12O2 Methyl 2-methylbutanoate

-117.70

6.40

21.62

6.59

5.05

5.04

7.83

7

C6H12O2 Methyl 2,2-dimethyl-propanoate

-118.16

5.68

23.63

5.75

4.05

4.05

4.57

7

C6H12O2 Methyl 3-methylbutanoate

-119.00

6.69

20.90

5.91

4.47

4.44

8.18

7

C6H12O2 Methyl pentanoate

-112.70

1.27

14.92

1.22

0.08

0.08

3.24

7

C6H12O2 t-Butyl acetate

-123.40

2.07

18.66

0.37

-1.30

-1.30

6.83

7

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

-98.20

-2.47

4.54

-6.82

-8.41

-8.41

-4.05

7

C6H14O2 1,1-Diethoxy ethane

-108.41

-4.28

8.73

-7.68

-9.46

-9.46

-0.23

7

C6H14O2 1,1-Dimethoxy-butane

-101.70

-0.88

12.87

-3.95

-5.62

-5.62

-0.40

7

C6H14O2 1,2-Diethoxy ethane

-97.57

-1.14

12.84

-2.43

-3.67

-3.67

3.17

7

C6H14O2 1,6-Hexanediol

-109.80

-4.24

5.25

-4.09

-5.28

-5.28

-4.36

7

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

-129.20

0.85

18.83

0.80

-1.25

-1.25

-0.34

7

BC6H7O2 Dihydoxyphenylborane

-130.40

3.60

-0.55

1.30

-0.57

-0.71

-

9

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

-25.30

3.49

2.12

3.50

2.26

2.26

1.88

7

C7H6O2 Benzoic acid

-70.10

4.03

4.02

5.38

3.97

3.97

1.85

15

C7H6O2 Phenyl formate

-51.55

5.61

4.68

5.97

4.55

4.55

2.91

7

C7H6O2 Tropolone

-37.20

5.89

5.18

6.31

4.75

4.75

3.89

7

C7H8O2 3-Methyl-1,2-benzenediol

-71.53

2.41

9.30

4.33

2.65

2.65

-2.48

7

C7H8O2 4-Methyl 1,2-Benzenediol

-71.32

1.33

6.87

3.16

1.53

1.53

-3.36

7

C7H10O2 Ethyl 2-methylene-3-butenoate

-69.20

6.77

15.59

7.70

6.05

6.05

9.37

7

C7H10O2 Ethyl 2-pentynoate

-59.80

12.83

23.22

10.87

9.65

9.65

8.34

7

C7H10O2 Ethyl 3-pentynoate

-56.80

4.40

14.45

2.69

1.41

1.41

1.41

7

C7H10O2 Ethyl 4-pentynoate

-55.70

7.05

13.35

4.88

3.56

3.56

1.71

7

C7H12O2 3,5-Heptanedione

-104.90

0.79

17.23

3.57

1.98

1.98

4.31

7

C7H12O2 3-Ethyl-2,4-pentanedione

-105.10

-0.48

16.46

2.01

-0.19

-0.24

3.45

7

C7H12O2 5-Methyl-2,4-hexanedione

-108.20

2.46

19.65

4.87

2.83

2.82

6.28

7

C7H12O2 Butyl 2-propenoate

-89.70

1.59

12.48

2.10

0.75

0.75

4.45

7

C7H12O2 Ethyl (Z)-2-pentenoate

-94.30

0.54

12.74

0.46

-0.89

-0.89

4.97

7

C7H12O2 Ethyl (Z)-3-pentenoate

-92.60

-2.63

9.37

-2.59

-4.05

-4.05

3.16

7

C7H12O2 Ethyl 4-pentenoate

-92.10

1.14

11.12

1.07

-0.31

-0.31

6.07

7

C7H12O2 Ethyl trans-2-pentenoate

-94.20

0.44

12.64

0.36

-0.99

-0.99

4.87

7

C7H12O2 Heptanolactone

-98.30

3.60

8.73

-0.91

-2.55

-2.54

3.58

7

C7H12O2 Isopropyl 2-butenoate

-98.20

0.38

13.45

-0.31

-1.91

-1.91

5.60

7

C7H12O2 Propyl (E)-2-butenoate

-94.40

0.10

12.37

-0.01

-1.36

-1.36

4.63

7

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

-106.80

-4.94

6.60

-8.23

-10.18

-10.18

-3.49

7

C7H14O2 1,1-Dimethoxycyclopentane

-95.00

-4.58

4.41

-9.28

-11.72

-11.72

-6.77

7

C7H14O2 1,1-Dimethylpropyl acetate

-128.80

3.39

21.98

2.05

-0.11

-0.12

9.71

7

C7H14O2 Ethyl 2-methylbutanoate

-123.35

3.71

20.88

4.13

2.21

2.20

6.79

7

C7H14O2 Ethyl 3-methylbutanoate

-126.00

5.29

21.19

4.78

2.90

2.88

8.50

7

C7H14O2 Ethyl pentanoate

-121.20

2.07

18.21

2.51

1.08

1.08

5.92

7

C7H14O2 Methyl 3,3-dimethylbutanoate

-122.30

3.77

20.98

1.69

-0.48

-0.48

3.86

7

C7H14O2 Methyl hexanoate

-118.00

1.41

16.76

1.51

0.12

0.12

3.54

7

C7H16O2 1,3-Diethoxypropane

-104.30

0.33

15.88

-0.97

-2.46

-2.46

5.04

7

C7H16O2 1,7-Heptanediol

-114.10

-4.94

6.18

-4.71

-6.15

-6.15

-5.00

7

C8H8O2 m-Methylbenzoic acid

-78.37

2.60

7.27

3.90

2.05

2.05

0.81

7

C8H8O2 Methyl benzoate

-66.84

6.12

8.84

6.11

4.36

4.36

5.81

7

C8H8O2 o-Methylbenzoic acid

-76.63

1.50

5.57

2.26

0.30

0.30

0.11

7

C8H8O2 p-Methylbenzoic acid

-78.97

2.51

6.61

3.22

1.39

1.39

1.00

7

C9H10O2 1,3-Dioxolane-2-phenyl

-49.07

-6.61

-9.58

-9.78

-12.21

-12.21

-10.06

7

C9H10O2 2,3-Dimethylbenzoic acid

-82.65

-0.63

7.96

-0.07

-2.56

-2.56

-2.07

7

C9H10O2 2,4-Dimethylbenzoic acid

-84.85

-1.55

6.45

-1.69

-4.06

-4.06

-1.14

7

C9H10O2 2,5-Dimethylbenzoic acid

-83.91

-1.43

7.56

-0.57

-2.95

-2.95

-1.61

7

C9H10O2 2,6-Dimethylbenzoic acid

-81.64

-2.72

4.86

-2.52

-5.36

-5.36

-3.59

7

C9H10O2 2-Ethylbenzoic acid

-81.43

2.04

7.93

3.57

0.79

0.79

1.33

7

C9H10O2 3,4-Dimethylbenzoic acid

-86.62

1.37

10.91

2.65

0.30

0.30

-0.30

7

C9H10O2 3,5-Dimethylbenzoic acid

-87.12

1.57

10.71

2.62

0.31

0.31

0.22

7

C9H10O2 3-Ethylbenzoic acid

-82.89

2.27

8.98

4.22

1.86

1.86

0.77

7

C9H10O2 4-Ethylbenzoic acid

-84.99

3.81

10.11

5.33

3.01

3.01

2.57

7

C9H10O2 Methyl 4-methylbenzoate

-74.71

3.70

10.57

3.06

0.90

0.90

4.00

7

C10H8O2 1,2-Naphthalenediol

-47.92

1.83

1.06

2.94

-0.02

0.13

-3.92

7

C10H8O2 1,3-Naphthalenediol

-50.48

-1.03

-3.89

-1.57

-4.31

-4.32

-4.05

7

C10H8O2 1,4-Naphthalenediol

-47.08

-1.06

-2.02

0.33

-2.46

-2.46

-4.88

7

C10H8O2 2,3-Naphthalenediol

-46.08

1.74

0.64

2.82

0.11

0.11

-4.95

7

C10H10O2 1-Phenyl-1,3-butanedione

-58.34

-1.37

4.99

0.76

-1.77

-1.76

0.52

7

C10H12O2 2,3,4-Trimethylbenzoic acid

-90.18

-1.33

13.83

-1.01

-4.05

-4.05

-1.31

7

C10H12O2 2,3,5-Trimethylbenzoic acid

-91.35

-2.08

12.20

-0.82

-3.78

-3.78

-2.94

7

C10H12O2 2,3,6-Trimethylbenzoic acid

-88.72

-3.93

9.39

-3.22

-6.49

-6.53

-4.66

7

C10H12O2 2,4,5-Trimethylbenzoic acid

-92.30

-2.60

11.03

-1.95

-4.86

-4.86

-2.54

7

C10H12O2 2,4,6-Trimethylbenzoic acid

-89.44

-5.54

6.08

-6.43

-9.53

-9.54

-5.77

7

C10H12O2 2-Isopropyl benzoic acid

-85.85

1.13

10.12

2.55

-0.70

-0.74

0.00

7

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

-62.60

-2.95

-0.64

-5.04

-8.31

-8.31

-5.38

7

C10H12O2 3,4,5-Trimethylbenzoic acid

-93.16

-0.26

14.64

1.46

-1.48

-1.46

-1.57

7

C10H12O2 3-Isopropyl benzoic acid

-89.75

3.77

13.62

5.68

2.74

2.74

1.65

7

C10H12O2 4-Isopropyl benzoic acid

-91.47

5.11

14.73

6.76

3.88

3.88

3.16

7

C10H14O2 2-Isopropyl-6-methyl-pyrocatechol

-90.61

-1.40

14.85

0.66

-2.89

-2.76

-4.90

7

C10H18O2 Cyclohexyl butanoate

-130.40

2.42

15.60

0.89

-1.78

-1.79

4.00

7

C10H20O2 Ethyl octanoate

-136.20

1.69

22.87

2.51

0.34

0.34

5.93

7

C10H22O2 1,10-Decanediol

-125.00

-9.43

6.63

-8.92

-11.10

-11.11

-9.12

7

C11H8O2 1-Naphthoic acid

-53.33

5.56

2.94

5.49

2.41

2.41

3.85

7

C11H8O2 Isonaphthoic acid

-55.56

6.23

4.39

6.87

3.95

3.95

2.26

7

C11H14O2 2,3,4,5-Tetramethylbenzoic acid

-95.29

-4.68

14.30

-4.22

-7.85

-7.86

-5.90

7

C11H14O2 2,3,4,6-Tetramethylbenzoic acid

-95.15

-5.79

12.79

-5.79

-9.73

-9.73

-7.07

7

C11H14O2 2,3,5,6-Tetramethylbenzoic acid

-95.63

-3.87

15.71

-3.65

-7.64

-7.64

-5.28

7

C11H14O2 p-tert-Butyl benzoic acid

-95.24

4.13

18.73

5.50

2.02

2.02

0.58

7

C11H20O2 Oxacyclododecan-2-one

-123.60

-3.96

9.19

-4.53

-9.19

-9.20

4.91

7

C11H22O2 Ethyl nonanoate

-141.10

1.50

24.32

2.41

-0.01

-0.01

5.84

7

C11H24O2 1,1-Dibutoxypropane

-132.10

-0.52

19.51

-2.00

-5.15

-5.18

4.07

7

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

-74.40

1.22

8.28

-1.12

-5.03

-5.03

-2.92

7

C12H16O2 Pentamethylbenzoic acid

-101.10

-5.26

18.46

-4.86

-9.48

-9.68

-7.51

7

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

-126.30

-6.07

25.49

-4.19

-9.08

-9.10

-5.79

7

C12H24O2 Ethyl decanoate

-146.30

1.59

26.07

2.61

-0.06

-0.06

6.05

7

C13H8O2 Xanthone

-23.50

2.96

-0.01

3.16

-0.46

-0.46

-0.88

7

C13H10O2 Phenyl benzoate

-34.00

5.22

4.53

6.91

3.69

4.32

4.96

7

C14H8O2 9,10-Anthroquinone

-18.10

4.90

3.73

7.19

3.14

3.14

-3.01

7

C14H8O2 9,10-Phenanthroquinone

-11.10

4.13

4.00

7.25

2.96

2.95

-5.65

7

NO2 Nitrogen dioxide, cation

233.00

-21.16

-26.66

-26.66

-26.67

-26.67

-16.05

20

NO2 Nitrogen dioxide

7.91

-13.38

-17.46

-17.46

-17.46

-17.46

-19.66

5

NHO2 Nitrous acid, trans

-18.80

-4.81

0.33

0.42

0.40

0.40

-10.13

5

CNH3O2 Methyl nitrite

-15.80

-3.39

3.59

-0.71

-0.89

-0.89

-6.07

15

CNH3O2 Nitromethane

-17.90

0.71

6.11

1.59

1.48

1.48

5.48

15

C2NH5O2 Ethyl nitrite

-25.90

-1.25

7.52

1.32

0.90

0.90

-3.32

7

C2NH5O2 Glycine

-93.70

0.46

4.48

0.48

0.11

0.11

-2.40

15

C2NH5O2 Methyl carbamate

-101.60

9.33

15.31

9.39

9.02

9.02

6.33

7

C2NH5O2 Nitroethane

-23.50

0.86

8.44

2.09

1.76

1.76

4.50

15

C3NH7O2 Alanine

-99.12

0.07

6.70

-0.24

-1.03

-1.03

-4.40

7

C3NH7O2 beta-Alanine

-101.00

3.36

9.19

3.58

2.96

2.96

1.80

7

C3NH7O2 Isopropylnitrite

-31.90

-3.28

8.58

-0.88

-1.69

-1.69

-4.20

7

C3NH7O2 N-Methylglycine

-87.77

-3.46

2.86

-2.95

-3.72

-3.65

-4.72

7

C3NH7O2 Propyl nitrite

-28.40

-3.19

7.71

-0.27

-0.87

-0.87

-4.41

7

C3NH7O2 Urethane

-106.70

6.60

15.01

7.05

6.41

6.41

5.60

7

C4NH5O2 Methyl cyanoacetate

-58.15

-0.72

4.96

-0.08

-0.86

-0.86

2.57

7

C4NH5O2 Succinimide

-89.75

-1.34

0.18

-2.05

-2.83

-2.83

-3.43

7

C4NH9O2 2-Nitrobutane

-39.10

4.77

16.00

5.16

3.92

3.92

7.03

26

C4NH9O2 2-Nitroisobutane

-42.20

6.52

20.15

6.15

4.91

4.91

5.80

44

C4NH9O2 4-Aminobutanoic acid

-105.00

2.65

9.98

2.87

2.01

2.01

1.18

7

C4NH9O2 Isobutyl nitrite

-36.10

-1.53

11.63

0.84

-0.32

-0.32

-3.90

7

C4NH9O2 n-Butyl nitrite

-34.80

-2.30

9.83

0.43

-0.45

-0.45

-4.44

7

C4NH9O2 Sec-butyl nitrite

-36.50

-3.38

10.41

-0.68

-1.83

-1.83

-3.97

7

C4NH9O2 t-Butyl nitrite

-41.00

-2.03

13.16

-0.79

-2.03

-2.03

-5.24

7

C4NH11O2 Diethanolamine

-94.91

1.33

5.01

-0.68

-1.57

-1.57

-0.21

7

C5NH5O2 N-Methylmaleimide

-61.19

10.40

12.55

9.43

8.27

8.27

6.75

7

C5NH7O2 Glutarimide

-94.07

-5.63

-3.13

-6.84

-8.08

-8.08

-7.29

7

C5NH7O2 N-Methylsuccinimide

-93.10

1.67

7.74

1.33

0.11

0.12

2.05

7

C5NH9O2 Proline

-87.52

-4.65

-4.50

-8.24

-9.78

-9.78

-10.16

7

C5NH11O2 5-Aminovaleric acid

-109.98

2.03

11.09

2.39

1.29

1.28

0.84

7

C5NH11O2 N,N-Dimethylglycine methyl ester

-88.53

1.28

14.27

-0.02

-1.44

-1.44

2.42

7

C5NH11O2 tert-Pentyl nitrite

-45.80

-1.20

16.10

0.60

-1.10

-1.10

-3.82

7

C5NH11O2 Valine

-108.20

-0.10

10.68

-0.62

-2.37

-2.36

-5.48

9

C5NH13O2 1,1-Dimethoxy-trimethylamine

-85.00

-3.05

12.05

-4.51

-6.43

-6.42

-0.90

7

C6NH5O2 Niacin

-52.94

-3.65

-2.68

-1.32

-2.59

-2.59

-7.64

7

C6NH5O2 Nitrobenzene

15.40

2.78

1.88

3.11

1.81

1.81

2.84

22

C6NH9O2 Ethyl 2-cyanopropionate

-74.60

1.40

12.35

2.52

0.92

0.91

5.62

7

C6NH13O2 Ethyl N,N-dimethylglycinate

-97.30

1.82

16.66

0.58

-1.18

-1.18

4.52

7

C6NH13O2 Hexanoic acid, 6-amino-

-115.30

0.40

10.66

0.43

-0.92

-0.92

-0.24

7

C6NH13O2 Isoleucine

-110.00

-2.28

10.28

-2.71

-5.12

-5.05

-5.71

9

C6NH13O2 Leucine

-113.10

-0.76

12.19

-1.14

-3.15

-3.15

-5.04

9

C6NH13O2 Methyl N,N-dimethylalaninate

-94.30

0.09

15.92

-1.44

-3.53

-3.53

0.69

7

C6NH15O2 N,N-Dimethylacetamide dimethyl acetal

-92.50

-3.79

15.18

-5.59

-8.19

-8.18

-2.79

7

C7NH7O2 m-Aminobenzoic acid

-69.15

2.27

3.86

3.33

1.52

1.52

-5.31

7

C7NH7O2 o-Aminobenzoic acid

-70.80

-0.34

0.14

0.20

-2.61

-2.15

-5.00

7

C7NH7O2 p-Aminobenzoic acid

-70.24

-0.23

0.58

0.02

-1.79

-1.79

-7.21

7

C7NH7O2 p-Nitrotoluene

7.38

0.17

3.34

-0.19

-1.91

-1.91

0.99

7

C7NH7O2 Phenylnitromethane

7.34

7.07

6.51

6.60

4.93

4.93

5.59

7

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

-108.10

10.25

30.67

8.87

6.02

6.02

8.63

7

C8NH9O2 2,6-Dimethylnitrobenzene

2.10

-1.62

5.25

-3.07

-5.45

-5.45

2.87

7

C8NH9O2 2-Amino-2-phenylacetic acid

-67.00

2.15

1.99

1.58

-0.99

-0.99

-2.71

7

C8NH9O2 2-Nitro-m-xylene

2.10

-2.30

4.37

-3.55

-6.03

-6.06

-0.73

7

C8NH9O2 N-Phenylglycine

-64.20

-1.36

-1.76

-1.85

-4.20

-4.24

-4.12

7

C8NH17O2 8-Aminocaprylic acid

-125.00

1.78

15.70

2.36

0.51

0.51

0.90

7

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

-55.90

12.33

12.97

10.97

8.34

8.34

6.69

7

C9NH11O2 Nitromesitylene

-6.41

-4.44

6.12

-6.53

-9.40

-9.41

-1.94

7

C9NH11O2 Phenylalanine

-69.30

-2.75

-1.68

-3.11

-6.16

-6.17

-6.44

9

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

-51.50

-15.21

-1.49

-21.51

-25.52

-25.54

-21.89

7

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

-71.20

-10.34

7.61

-13.99

-18.19

-18.19

-11.90

7

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

-69.60

-8.71

5.04

-15.45

-19.50

-19.52

-15.54

7

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

-82.50

-9.67

8.43

-13.81

-18.04

-18.05

-11.96

7

C10NH7O2 1-Nitroso-2-naphthalenol

8.60

0.86

0.37

4.51

0.49

-0.14

-6.74

7

C10NH7O2 1-Nitroso-4-naphthalenol

17.80

-5.19

-2.92

-0.35

-3.34

-3.34

-15.45

35

C10NH7O2 2-Nitroso-1-naphthalenol

8.90

-0.25

-0.14

4.06

0.07

-0.58

-7.16

35

C10NH13O2 N,N-Dimethyl 4-methoxybenzamide

-53.70

-6.25

5.39

-5.22

-8.76

-8.76

-3.00

7

C10NH15O2 1-Nitroadamantane

-45.70

9.03

9.85

3.28

-0.64

-0.64

-5.73

7

C10NH15O2 2-Nitroadamantane

-43.00

7.84

7.40

2.30

-1.72

-1.72

-4.72

7

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

12.90

-1.60

-4.67

2.49

-3.98

-3.98

5.31

7

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

26.20

-4.45

-3.70

-4.76

-8.81

-8.82

1.43

7

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

-44.10

5.51

3.58

4.99

-0.13

-0.26

7.30

7

C2N2H4O2 Oxalamide

-92.52

5.34

13.53

10.07

9.38

9.47

-2.60

7

C2N2H6O2 N-Nitrodimethylamine

-3.20

-2.63

4.09

-4.58

-5.26

-5.25

6.74

22

C3N2H6O2 Acetyl-urea

-105.60

4.62

13.04

6.76

5.92

5.92

3.76

7

C3N2H6O2 Propanediamide

-99.52

0.06

6.76

2.47

1.06

0.65

-3.89

7

C4N2H4O2 Pyrazine-1,4-dioxide

36.30

-3.56

-4.41

-3.29

-4.31

-4.31

3.67

7

C4N2H4O2 Uracil

-72.43

-1.75

-4.25

-3.16

-4.19

-4.19

-7.51

7

C5N2H6O2 Thymine

-78.56

-3.95

-0.83

-4.37

-5.80

-5.80

-10.46

7

C6N2H6O2 m-Nitroaniline

14.90

1.71

2.44

1.54

-0.15

-0.15

-3.38

7

C6N2H6O2 p-Nitroaniline

13.20

-0.25

-0.45

-1.13

-2.83

-2.83

-4.93

7

C6N2H14O2 Lysine

-102.50

-4.70

4.31

-6.27

-8.28

-8.28

-9.12

9

C8N2H8O2 Isophthalamide

-70.30

6.19

10.86

9.30

6.64

6.56

-3.61

7

C8N2H8O2 Teraphthalamide

-69.70

6.19

10.65

9.20

6.60

6.50

-3.70

7

C8N2H10O2 N,N-Dimethyl-m-nitroaniline

17.40

0.50

9.24

0.78

-1.84

-1.84

1.48

7

C8N2H10O2 N,N-Dimethyl-p-nitroaniline

16.10

-1.17

6.14

-1.98

-4.56

-4.56

0.53

7

C11N2H12O2 Tryptophan

-51.60

-0.59

-3.82

-3.60

-8.38

-8.38

-9.56

9

C2N3H5O2 Imidodicarbonic diamide

-104.40

5.34

12.00

9.22

7.11

7.57

0.89

7

C6N3H9O2 Histidine

-63.50

3.98

3.32

1.73

-0.76

-0.76

-7.90

9

C6N4H14O2 Argenine

-84.30

-5.28

5.13

0.55

-4.16

-5.21

-2.60

9

O3 Ozone

34.10

0.43

9.38

9.38

9.38

9.38

8.14

5

LiH5O3 LiOH.2H2O

-186.00

-16.38

-5.31

-10.92

-19.93

-15.55

-

9

LiH6O3 Li(+)(H2O)3

-68.20

-7.68

9.11

-2.82

-3.15

-3.16

-

9

Be3O3 Be3O3

-251.90

5.04

8.49

8.57

8.50

8.50

-

5

BH3O3 Trihydroxyborane

-237.16

11.51

8.65

8.96

8.78

8.78

-

7

B2O3 B2O3

-201.50

-16.59

-2.78

-2.58

-2.84

-2.84

-

8

B2H2O3 B2O3H2

-166.80

10.46

11.88

12.12

11.94

11.94

-

9

B3H3O3 B3O3H3

-288.80

1.99

-3.96

-3.51

-3.96

-3.96

-

8

C3H6O3 1,3,5-Trioxane

-111.32

-7.17

-10.28

-12.97

-13.44

-13.44

-10.52

7

C3H6O3 Methyl hydroxyacetate

-133.10

1.10

6.57

1.71

0.77

1.00

2.06

7

C3H8O3 Glycerol

-138.10

-5.29

-4.46

-5.21

-7.38

-7.12

-6.41

7

BC3H9O3 Trimethoxyborane

-214.90

4.75

13.02

0.76

-0.23

-0.23

-

8

C4H2O3 Maleic anhydride

-95.20

12.77

10.02

10.84

10.27

10.27

6.71

15

C4H6O3 Acetic anhydride

-137.10

-3.12

7.40

-1.51

-2.32

-2.32

-0.21

15

C4H10O3 Trimethoxymethane

-127.10

-2.57

2.71

-9.12

-10.43

-10.41

-7.38

7

C6H14O3 2,5,8-Trioxanonane

-124.60

0.01

10.21

-3.61

-4.96

-4.96

2.94

7

BC6H15O3 Triethoxyborane

-239.50

5.33

19.90

2.19

-0.09

-0.09

-

8

C7H6O3 m-Salicylic acid

-112.10

1.93

2.07

3.74

2.06

2.08

-1.30

7

C7H6O3 o-Salicylic acid

-118.50

3.62

1.87

5.11

1.67

2.50

2.69

7

C7H6O3 p-Salicylic acid

-117.70

5.27

4.61

6.25

4.60

4.60

2.56

7

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

-161.70

5.95

22.26

4.80

2.04

2.04

4.95

7

C10H14O3 Trimethoxymethyl benzene

-103.60

1.17

5.83

-1.36

-5.40

-5.40

-5.98

7

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

-169.20

-1.59

19.02

-3.76

-7.95

-9.48

3.59

7

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

-172.80

-1.81

21.00

-3.93

-7.89

-7.77

2.93

7

C14H10O3 Benzoic acid, anhydride

-76.30

8.47

7.78

12.13

8.20

8.18

5.83

7

NO3 Nitrate radical

17.00

10.50

10.36

10.36

10.35

10.35

27.77

5

NO3 Nitrate anion

-74.70

-6.83

-15.55

-15.55

-15.56

-15.56

-6.30

3

NHO3 Nitric acid

-32.10

-2.18

-5.06

-4.97

-5.00

-5.00

-0.54

5

CNH3O3 Methyl nitrate

-29.11

-2.33

-3.63

-7.74

-7.98

-7.98

0.68

15

C2NH3O3 Oxamic acid

-132.00

7.01

12.94

11.38

10.82

10.92

-0.87

7

C2NH5O3 Ethyl nitrate

-36.83

-1.97

-0.89

-7.03

-7.50

-7.50

2.88

15

C3NH7O3 Serine

-133.50

-2.71

-0.79

-3.82

-5.03

-4.95

-8.25

9

C4NH3O3 2-Nitrofuran

-6.90

3.51

1.52

2.57

1.71

1.71

1.90

7

C4NH9O3 Threonine

-140.50

-1.87

4.24

-2.22

-3.84

-3.79

-6.89

9

C6NH5O3 m-Nitrophenol

-25.22

0.00

-0.54

0.97

-0.56

-0.57

-1.17

7

C6NH5O3 o-Nitrophenol

-30.78

-0.20

-4.31

-0.37

-1.23

-3.50

1.93

7

C6NH5O3 p-Nitrophenol

-27.41

-0.69

-2.29

-0.77

-2.31

-2.31

-1.11

7

C9NH11O3 Tyrosine

-111.60

-5.18

-4.44

-5.36

-8.66

-8.66

-10.05

9

N2O3 Dinitrogen trioxide

19.80

-0.15

9.41

9.50

9.39

9.39

-5.51

5

C4N2H4O3 Barbituric acid

-121.80

-9.45

-10.26

-10.40

-11.68

-11.68

-13.14

7

C4N2H8O3 Asparagine

-137.80

-3.83

1.05

-3.33

-5.21

-5.66

-10.01

9

C4N2H8O3 GLY-GLY

-136.40

1.57

6.57

2.14

0.73

0.78

-1.03

9

C5N2H10O3 Glutamine

-142.40

-3.02

3.33

-2.79

-4.77

-4.69

-9.27

9

C6N2H12O3 ALA-ALA

-152.40

3.97

14.42

3.99

1.32

1.46

-0.19

9

C9N2H6O3 8-Hydroxy-5-nitroquinoline

-0.41

-0.32

-3.53

-0.52

-3.83

-3.82

-3.72

7

C10N2H16O3 PRO-PRO

-131.40

-4.76

-4.05

-9.49

-14.36

-14.32

-11.97

9

C10N2H20O3 VAL-VAL

-160.60

-9.38

10.20

-8.57

-13.83

-13.66

-13.07

9

C12N2H24O3 ILE-ILE

-176.50

-2.41

20.37

-1.64

-7.57

-7.57

-5.13

9

C12N2H24O3 LEU-LEU

-177.10

-3.72

19.88

-3.02

-8.47

-8.36

-6.14

9

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

-134.81

3.30

2.53

3.88

2.69

2.69

-4.07

7

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

-141.10

8.42

22.98

12.01

9.47

9.47

10.99

7

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

-70.10

-3.17

12.13

1.11

-1.06

-1.06

0.90

7

LiH8O4 Li(+)(H2O)4

-142.20

-1.95

20.44

4.80

3.98

3.97

-

9

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

-142.50

-1.67

20.72

5.07

4.26

4.25

-

9

B2H4O4 Tetrahydroxydiborane

-292.80

12.99

10.79

11.64

10.90

10.90

-

9

C2H2O4 Oxalic acid

-175.00

15.45

18.13

18.75

17.88

18.17

7.53

15

C2H6O4 Dioxybismethanol

-124.50

4.53

7.63

5.74

4.47

5.02

-0.73

7

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

-146.30

-0.99

-1.73

-3.29

-4.15

-4.16

-5.30

7

C4H6O4 Dimethyl oxalate

-169.52

11.19

19.92

12.22

11.28

11.28

9.30

7

C4H8O4 1,3,5,7-Tetroxane

-148.24

-7.20

-16.14

-19.43

-20.96

-20.95

-12.60

7

C5H8O4 Dimethyl malonate

-176.35

1.61

8.27

-0.46

-1.72

-1.72

4.26

7

C5H8O4 Ethylmalonic acid

-203.10

7.68

15.42

10.48

8.76

8.76

5.33

7

C5H8O4 Methylene diacetate

-186.58

-0.24

6.98

-2.29

-3.61

-3.61

2.80

7

C5H12O4 Tetramethoxymethane

-173.80

3.13

9.60

-5.30

-7.49

-7.49

-13.54

7

C6H10O4 1,1-Diacetoxyethane

-194.20

-2.00

10.12

-2.48

-4.52

-4.53

3.39

7

C6H10O4 Dimethyl methylmalonate

-183.69

3.54

14.99

3.50

1.56

1.55

4.85

7

C7H12O4 2,2-Diacetoxypropane

-199.30

-1.67

11.68

-5.09

-7.42

-7.42

3.72

7

C7H12O4 Diethyl malonate

-190.10

-0.36

11.27

-1.44

-3.29

-3.29

6.23

7

C7H12O4 Dimethyl dimethylmalonate

-191.86

6.94

23.44

7.53

4.98

4.98

6.83

7

C7H16O4 3,5,7,9-Tetraoxyundecane

-177.10

-1.65

3.36

-12.20

-15.57

-15.58

0.14

7

C8H16O4 12-Crown-4

-150.80

-12.06

-11.07

-20.88

-24.37

-24.38

-2.25

7

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

-119.30

-1.03

-3.72

2.43

-4.94

-3.72

-2.57

7

C10H10O4 Dimethyl isophthalate

-150.40

6.48

11.65

5.67

2.84

2.84

6.04

7

C10H10O4 Dimethyl phthalate

-144.90

4.29

10.34

5.02

1.53

1.51

2.73

7

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

-157.00

1.20

26.04

5.41

0.87

0.08

8.42

7

BeC10H14O4 Be(II)O4 (ACACBE02)

-275.20

-22.38

14.89

-1.42

-4.43

-4.44

-

9

C11H12O4 Benzal diacetate

-167.30

6.59

12.69

6.95

3.04

3.07

10.31

7

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

-161.30

-4.16

25.50

0.57

-4.39

-4.47

-0.99

7

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

-167.30

-1.99

4.89

-2.11

-6.37

-6.40

3.77

7

C12H14O4 Benzyl diacetate

-161.77

-7.60

-0.65

-7.64

-11.96

-11.95

-2.01

7

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

-211.10

-26.42

-5.12

-1.75

-4.90

-4.90

-

9

C14H6O4 1,4,9,10-Anthracenetetrone

-49.95

-4.28

-4.35

-0.07

-4.71

-4.72

-19.95

7

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

-112.60

-0.08

-3.20

4.13

-5.16

-3.73

-3.59

7

C14H10O4 Diphenyl oxalate

-104.50

11.86

13.49

17.34

13.31

13.31

8.82

7

C14H12O4 Dimethyl naphthalene-2,6-dicarboxylate

-132.70

5.82

9.17

4.31

-0.04

-0.05

3.43

7

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

-173.80

-10.23

19.56

4.06

-3.71

-3.83

-

9

C18H30O4 p-Diacetylbenzene diethyl ketal

-189.70

-3.01

22.25

-5.08

-14.06

-19.79

5.14

7

C4NH7O4 Aspartic acid

-185.90

-0.38

1.80

-0.39

-2.37

-2.59

-4.63

9

C5NH9O4 Glutamic acid

-189.70

-2.51

1.08

-2.90

-4.65

-4.66

-5.87

9

C6NH5O4 4-Nitrocatechol

-69.31

-0.02

-0.41

1.62

-0.38

-0.25

-2.91

7

C7NH5O4 p-Nitrobenzoic acid

-68.70

0.09

-0.18

1.83

-0.17

-0.17

-1.74

7

N2O4 Dinitrogen tetroxide

2.17

4.93

7.10

7.30

7.05

7.05

2.11

5

CN2H2O4 Dinitromethane

-13.30

5.08

6.55

5.96

5.34

5.30

8.82

45

C6N2H4O4 m-Dinitrobenzene

11.30

5.95

4.10

5.99

4.08

4.08

6.17

15

C6N2H4O4 o-Dinitrobenzene

20.20

-2.95

-4.79

-2.91

-4.82

-4.82

-2.73

46

C6N2H4O4 p-Dinitrobenzene

13.30

4.01

2.95

4.83

2.94

2.94

4.53

46

C7N2H6O4 2,4-Dinitrotoluene

7.93

0.84

1.47

-1.29

-3.78

-3.78

0.59

7

C7N2H6O4 Dinitrophenylmethane

8.30

11.61

9.91

12.73

9.79

9.78

10.06

7

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

-81.30

-5.67

-7.33

-9.30

-17.09

-17.09

-6.02

7

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

-74.20

-8.72

-7.74

-9.16

-17.49

-17.35

-13.01

7

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

-76.60

-6.23

-6.23

-8.25

-15.97

-15.97

-11.66

7

CN3H3O4 Methyldinitramine

10.30

1.17

0.15

-3.54

-4.40

-4.40

14.00

7

LiCH5O5 LiHCO3.2H2O

-306.80

-1.04

4.68

1.13

-4.37

-1.84

-

9

C3H4O5 Tartronic acid

-227.50

7.42

10.57

11.87

10.78

10.82

1.06

7

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

-186.38

-12.75

-26.48

-29.73

-32.11

-32.11

-17.74

7

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

-216.52

-8.24

-6.17

-22.52

-25.85

-25.89

-8.81

7

C10H20O5 15-Crown-5

-191.10

-17.11

-15.58

-25.94

-31.67

-31.72

-1.12

7

LiNH4O5 LiNO3.2H2O

-206.30

3.75

1.65

1.57

-1.67

2.03

-

9

N2O5 Dinitrogen pentoxide

2.70

-7.46

-15.40

-15.06

-15.46

-15.46

-2.20

5

C6N2H12O5 SER-SER

-211.60

-15.17

-14.29

-15.39

-19.55

-19.27

-20.56

9

C8N2H16O5 THR-THR

-230.20

-11.90

-5.63

-12.60

-19.49

-18.47

-14.83

9

LiH11O6 Li(+)(H2O)5.OH

-375.70

-38.52

-7.98

-17.40

-47.02

-33.59

-

9

LiH12O6 Li(+)(H2O)6

-252.90

-28.51

9.07

-10.96

-13.98

-11.93

-

9

B3H3O6 B3O3(OH)3

-521.90

9.04

2.68

3.71

2.39

2.39

-

9

BC6H9O6 Tri-acetyl borate

-348.30

-9.32

9.98

-2.29

-4.88

-4.88

-

9

C7H10O6 Trimethyl methanetricarboxylate

-252.08

2.13

10.92

0.83

-1.88

-1.88

2.90

7

C10H16O6 Triethyl methanetricarboxylate

-280.37

6.56

22.59

6.64

2.91

2.89

13.45

7

C11H18O6 Triethyl 1,1,1-ethanetricarboxylate

-286.19

5.82

28.51

9.15

4.17

4.12

11.10

7

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

-213.00

9.52

31.72

6.13

-3.16

-3.25

-

9

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

-213.10

9.63

31.82

6.23

-3.05

-3.15

-

9

LiC6NH10O6 Li(I)O4 (FECWIT)

-252.80

-1.23

7.50

1.62

-6.44

-2.11

-

9

CN3HO6 Trinitromethane

-3.20

11.02

10.83

12.52

10.90

10.88

9.60

47

C2N3H3O6 1,1,1-Trinitroethane

-12.40

11.59

16.93

14.24

12.02

12.01

6.44

45

C7N3H5O6 2,4,6-Trinitrotoluene

12.90

-2.13

-1.94

-3.87

-7.14

-7.14

-0.29

15

C9NH9O7 2-(Diacetoxymethyl)-5-nitrofuran

-184.40

0.78

8.99

2.82

-0.97

-1.63

3.41

7

C8N2H11O7 ASP-ASP

-269.00

-14.13

-14.32

-10.98

-17.72

-18.14

-14.99

9

C7N3H5O7 2,4,6-Trinitroanisole

-5.80

-10.06

-11.84

-12.47

-16.16

-16.16

-6.71

15

C8N3H7O7 2,4,6-Trinitrophenetole

-20.10

-4.62

-4.66

-6.87

-11.34

-11.34

0.90

15

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

-491.00

-24.13

-12.29

-12.00

-14.34

-14.35

-

9

C18H22O8 Tetraethylpyromellitate

-353.00

16.67

36.64

19.28

10.82

10.73

21.95

7

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

-370.00

12.02

40.55

19.77

9.05

5.16

21.63

7

BeC10N2H12O8 Beryllium (EDTA)

-444.50

-11.58

-15.30

-16.75

-24.38

-24.40

-

9

CN4O8 Tetranitromethane

18.50

9.81

12.82

15.15

12.53

12.53

-0.44

45

C3N3H5O9 Glycerol trinitrate

-64.70

-17.71

-35.45

-34.69

-37.84

-37.87

-5.31

15

C5N4H8O12 Pentaerythritol tetranitrate

-92.50

-17.07

-39.94

-39.08

-42.56

-45.01

0.43

15

C2N6O12 Hexanitroethane

42.80

4.45

9.62

15.20

8.84

8.83

-12.62

7

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

11.30

12.82

14.06

18.39

11.73

10.50

1.30

7

F Fluorine, cation

419.60

-183.53

-212.86

-212.86

-212.86

-212.86

-16.10

4

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

481.89

3.75

5.25

5.25

5.25

5.25

-0.05

7

F Fluorine, atom

18.89

0.00

0.00

0.00

0.00

0.00

0.00

1

F Fluoride, anion

-61.00

2.35

-0.62

-0.62

-0.62

-0.62

33.94

5

HF Hydrogen fluoride

-65.14

3.20

1.53

1.53

1.53

1.53

-2.65

5

LiF Lithium fluoride

-81.45

0.01

-4.51

-4.51

-4.51

-4.51

-

5

BeF Beryllium fluoride

-41.80

-10.71

-4.10

-4.10

-4.10

-4.10

-

3

BF BF

-29.20

34.88

-3.99

-3.99

-3.99

-3.99

-

8

BH2F BH2F

-73.20

2.13

5.10

4.72

4.71

4.71

-

9

CF Fluoromethylidyne

61.00

-16.40

-12.93

-12.93

-12.93

-12.93

-21.99

5

CH2F Fluoromethyl, cation

200.30

1.51

1.77

1.05

1.05

1.05

-12.24

48

CH3F Fluoromethane

-56.80

7.42

7.81

3.24

3.23

3.23

3.91

49

C2HF Fluoroacetylene

30.00

-6.48

-8.58

-8.55

-8.59

-8.59

-17.05

5

C2H3F Fluoroethylene

-32.50

0.23

0.62

-0.79

-0.85

-0.85

1.00

50

C2H4F CH3CHF, cation

166.00

-0.52

2.93

-2.10

-2.20

-2.20

-5.57

51

C2H5F Fluoroethane

-62.90

3.64

7.59

0.96

0.87

0.87

3.70

15

C3H7F 2-Fluoropropane

-69.40

-0.34

8.10

-1.93

-2.23

-2.23

2.46

15

C6H5F Fluorobenzene

-27.76

3.16

2.57

3.44

2.61

2.61

4.66

15

C6H11F Fluorocyclohexane

-80.45

6.09

10.43

2.85

1.68

1.67

5.14

7

C9H19F 1-Fluorononane

-101.20

6.66

22.21

4.59

2.86

2.86

6.92

7

CNF Cyanogen fluoride

8.60

-8.97

-8.86

-8.86

-8.87

-8.87

-9.60

5

OF Fluorine oxide

26.10

6.18

10.19

10.19

10.19

10.19

-1.52

52

HOF Hypofluorous acid

-20.90

3.64

3.56

3.56

3.56

3.56

2.22

53

LiOF Lithium hypofluorite

-39.50

15.48

14.30

14.30

14.30

14.30

-

9

LiH2OF LiF.H2O

-147.80

1.83

5.13

1.04

0.97

0.97

-

9

BOF FBO

-145.00

-4.53

1.86

1.87

1.86

1.86

-

8

CHOF HCOF

-90.00

5.48

5.60

5.60

5.60

5.60

3.25

5

C2H3OF Acetyl fluoride

-106.40

5.47

10.44

5.73

5.60

5.60

8.38

15

NOF Nitrosyl fluoride

-15.70

7.87

12.74

12.74

12.74

12.74

1.04

5

O2F Fluorine dioxide

3.00

-4.99

-11.91

-11.91

-11.92

-11.92

11.20

5

BH2O2F Fluorodihydroxyborane

-249.50

8.83

7.47

7.72

7.62

7.62

-

8

C7H5O2F p-Fluorobenzoic acid

-118.40

6.28

5.55

7.18

5.65

5.65

5.44

15

NO2F Fluorine nitrite

-26.00

4.62

-2.50

-2.49

-2.50

-2.50

8.11

5

B3H2O3F B3O3H2F

-382.60

1.43

-3.09

-2.62

-3.20

-3.20

-

8

NO3F Fluorine nitrate

2.50

-3.80

-7.73

-7.65

-7.75

-7.75

6.77

5

CN2HO4F Fluorodinitromethane

-56.10

10.27

11.12

12.05

11.23

11.23

10.54

7

C7N2H5O4F Fluorodinitrophenylmethane

-16.90

-4.96

-5.07

-2.19

-5.26

-5.27

-6.86

7

LiH10O5F Li(+)(H2O)5.F

-402.40

-22.92

10.19

1.86

-5.01

-12.66

-

9

F2 Fluorine

0.00

-15.87

0.34

0.34

0.34

0.34

-3.41

2

Li2F2 Lithium fluoride, dimer

-224.80

5.53

13.52

13.53

13.51

13.51

-

3

BeF2 Beryllium difluoride

-189.70

6.16

9.24

9.28

9.25

9.25

-

3

BHF2 BHF2

-176.00

4.78

3.43

3.45

3.44

3.44

-

9

BHF2 Difluoroborane (1)

-175.40

4.18

2.83

2.85

2.84

2.84

-

7

CF2 Difluoromethylene

-45.00

-24.58

-18.03

-18.03

-18.03

-18.03

-26.75

54

CHF2 Difluoromethyl, cation

142.40

6.58

4.44

4.45

4.45

4.45

-10.23

48

CH2F2 Difluoromethane, cation

185.20

-7.51

-3.21

-12.14

-12.15

-12.15

-17.12

48

CH2F2 Difluoromethane

-108.13

10.05

4.57

3.39

3.38

3.38

4.14

15

BCH3F2 Difluoromethylborane

-199.00

9.81

13.01

8.20

8.04

8.04

-

8

C2F2 Difluoroacetylene

5.00

-10.73

-14.22

-14.18

-14.24

-14.24

-19.60

5

C2H2F2 gem-Difluoroethylene

-80.50

6.92

3.76

3.87

3.76

3.76

5.19

15

C2H3F2 CH3CF2, cation

107.00

7.56

10.07

5.36

5.22

5.22

1.68

51

C2H4F2 1,1-Difluoroethane

-118.80

5.54

6.60

1.75

1.62

1.62

5.63

15

BC2H3F2 F2BCHCH2

-171.00

4.59

6.24

5.10

4.81

4.81

-

8

C6H4F2 1,2-Difluorobenzene

-67.65

-0.86

-1.62

-0.65

-1.60

-1.60

1.19

7

C6H4F2 1,3-Difluorobenzene

-73.90

2.43

0.30

1.44

0.50

0.50

5.09

26

C6H4F2 1,4-Difluorobenzene

-73.30

2.40

0.86

2.00

1.07

1.06

5.09

26

NF2 NF2.

10.10

7.97

9.19

9.19

9.19

9.19

-11.52

5

NF2 Difluoro nitrogen, anion

-29.50

13.00

16.33

16.33

16.32

16.32

6.06

55

C4NH9F2 t-Butyldifluoroamine

-46.00

10.10

22.58

8.31

7.15

7.15

6.33

7

C7NH7F2 N,N'-Difluorobenzylamine

1.79

8.37

7.16

7.27

5.45

5.45

7.62

7

N2F2 cis-Difluorodiazene

16.40

6.78

10.41

10.45

10.41

10.41

7.94

5

N2F2 trans-Difluorodiazene

19.40

14.18

16.28

16.34

16.26

16.26

19.62

5

OF2 Difluorine oxide

5.90

-2.41

-1.65

-1.64

-1.65

-1.65

3.14

5

Be2OF2 Be(OF)2

-287.90

13.80

-0.26

-0.11

-0.19

-0.19

-

5

BOF2 F2BO

-200.00

0.81

8.70

8.71

8.69

8.69

-

56

BHOF2 Difluorohydroxyborane (1)

-259.00

0.41

0.16

0.29

0.23

0.23

-

7

BHOF2 F2BOH

-260.70

2.11

1.86

1.99

1.93

1.93

-

8

COF2 Carbonyl fluoride

-152.70

13.86

13.01

13.01

13.00

13.00

10.48

15

B3HO3F2 B3O3HF2

-475.80

0.36

-2.32

-1.83

-2.55

-2.55

-

8

Li3F3 Lithium fluoride, trimer

-362.62

11.33

28.54

29.07

28.86

28.86

-

7

LiBeF3 Lithium trifluoroberyllate

-332.30

7.81

19.45

19.55

19.51

19.51

-

3

BF3 Boron trifluoride

-271.60

0.28

1.69

1.70

1.68

1.68

-

8

CF3 Trifluoromethyl, cation

99.30

7.41

2.60

2.60

2.59

2.59

-6.03

48

CF3 Trifluoromethyl

-112.40

-11.36

-13.46

-13.45

-13.47

-13.47

-26.28

5

CF3 Trifluoromethyl, anion

-163.40

-26.24

-25.99

-25.99

-26.00

-26.00

-19.41

55

CHF3 Trifluoromethane, cation

151.90

-1.92

-7.03

-7.01

-7.02

-7.02

-9.92

48

CHF3 Trifluoromethane

-166.30

9.16

3.62

3.63

3.62

3.62

1.20

15

C2HF3 Trifluoroethylene

-117.30

-4.65

-7.93

-7.71

-7.87

-7.87

-7.76

15

C2H2F3 CF3CH2, cation

114.00

-0.43

-1.09

-1.70

-1.85

-1.85

-3.66

51

C2H2F3 CH2F.CF2, cation

81.00

9.09

4.62

3.43

3.24

3.24

0.36

51

C2H2F3 CF3CH2.

-123.60

-10.00

-13.14

-14.08

-14.23

-14.23

-15.16

57

C2H3F3 1,1,1-Trifluoroethane

-178.90

4.15

6.84

2.30

2.12

2.12

2.60

7

C7H5F3 (Trifluoromethyl)-benzene

-138.87

1.37

-1.91

-0.44

-1.89

-1.89

-2.51

7

C7H5F3 Trifluoromethylbenzene

-143.20

5.75

2.48

3.95

2.48

2.48

1.93

15

NF3 Nitrogen trifluoride

-31.60

3.43

2.37

2.37

2.36

2.36

-5.54

5

C2NF3 Trifluoroacetonitrile

-118.40

0.03

-2.74

-2.47

-2.77

-2.77

-2.34

5

C2NF3 Trifluoromethylisocyanide

-99.70

-12.10

-7.91

-7.59

-7.85

-7.85

-7.46

7

BC3NH9F3 Trimethyamine-Boron trifluoride

-304.40

3.07

12.91

-0.20

-1.64

-1.64

-

3

BC2H6OF3 (CH3)2O-BF3

-328.20

10.85

9.50

11.87

11.34

-7.26

-

8

BC4H10OF3 (CH3CH2)2O-BF3

-343.80

-4.51

5.25

-6.62

-8.52

-8.53

-

3

NOF3 F3NO

-39.00

9.10

-3.16

-3.16

-3.18

-3.18

24.74

5

C2HO2F3 Trifluoroacetic acid

-243.00

1.75

3.50

3.94

3.51

3.51

-2.77

7

B3O3F3 B3O3F3

-567.70

-1.89

-2.27

-1.76

-2.61

-2.61

-

8

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

-311.50

-29.32

-8.91

-8.87

-8.93

-8.93

-

9

BF4 Fluoroboric acid anion

-405.80

-15.07

-16.64

-16.63

-16.65

-16.65

-

9

B2F4 Tetrafluorodiborane

-344.00

-4.33

3.12

3.31

3.03

3.03

-

8

CF4 Carbon tetrafluoride

-223.30

7.36

4.21

4.21

4.19

4.19

-5.29

15

C2F4 Tetrafluoroethylene

-157.90

-8.56

-11.44

-11.23

-11.46

-11.46

-12.49

15

C6H2F4 1,2,4,5-Tetrafluorobenzene

-154.60

-2.23

-4.53

-3.19

-4.38

-4.38

1.40

7

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

-189.35

6.01

1.68

3.43

1.86

1.86

3.57

7

N2F4 Tetrafluorohydrazine

-2.00

-5.86

-5.18

-5.03

-5.23

-5.23

-6.19

5

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

-41.60

7.09

9.04

3.13

0.33

0.34

-2.47

7

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

-52.80

4.97

14.47

2.95

0.07

0.05

5.11

7

C7N2H14F4 1,1-Bis(difluoroamine)heptane

-52.80

1.67

12.43

0.84

-1.67

-1.68

-0.17

7

COF4 Perfluoromethanol

-182.80

5.37

1.93

2.04

1.90

1.90

4.00

7

CO2F4 Bis(fluoroxy)perfluoromethane

-134.90

-2.42

-5.56

-5.27

-5.60

-5.61

5.23

7

C6HF5 Pentafluorobenzene

-192.50

-4.41

-6.71

-5.43

-6.77

-6.77

-0.61

15

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

-201.60

-4.03

-0.94

-4.38

-6.18

-6.18

-0.38

7

CNF5 Pentafluoromethylamine

-169.00

9.02

6.61

6.90

6.57

6.57

2.33

7

CN3F5 Pentafluoroguanidine

22.87

-3.95

-7.78

-6.97

-7.93

-7.94

-6.29

7

C6HOF5 Pentafluorophenol

-228.80

-7.01

-7.49

-6.08

-7.68

-7.68

-5.79

7

C2F6 Hexafluoroethane

-321.20

9.32

6.35

6.85

6.32

6.32

2.02

5

C4F6 Perfluorobutadiene

-253.40

9.91

6.23

7.10

6.61

6.09

8.92

7

C6F6 Hexafluorobenzene

-242.50

6.26

4.23

5.43

3.95

3.95

10.41

7

CN2F6 Hexafluorodimethylamine

-108.83

3.28

0.81

1.49

0.64

0.64

-2.03

7

C2OF6 Dimethyl perfluoroether

-368.95

2.79

-5.47

-4.93

-5.50

-5.50

-16.17

58

C3OF6 Perfluoroacetone

-342.60

5.49

5.61

6.55

5.61

5.60

-1.50

59

C7H6O4F6 Hexafluoropentanedioic acid, dimethyl ester

-460.47

0.92

10.22

5.30

1.56

1.52

12.39

7

CN3F7 Heptafluoromethane triamine

-47.83

-5.18

-8.06

-6.80

-8.29

-8.30

-11.48

7

C3F8 Perfluoropropane

-426.15

15.88

12.61

13.77

12.60

12.60

10.72

58

C4F8 Perfluorobut-2-ene

-389.90

5.52

-0.22

1.03

-0.31

-0.32

2.76

7

C4F8 Perfluorocyclobutane

-369.50

-5.85

-12.21

-10.77

-12.23

-12.23

-12.77

15

C7F8 Octafluorotoluene

-356.80

5.37

1.62

3.50

1.27

1.27

6.33

7

CN4F8 Octafluoromethanetetramine

0.37

-3.56

-8.01

-6.02

-8.41

-8.41

-15.50

7

C3O2F8 Perfluorodimethoxymethane

-520.60

4.03

-7.98

-6.41

-8.00

-8.05

-22.50

58

C4F10 n-Perfluorobutane

-515.30

6.45

3.54

5.41

3.52

3.52

3.24

7

C6F10 Decafluorocyclohexene

-461.90

-1.79

-6.86

-4.23

-6.98

-6.98

6.74

7

C5NF11 Undecafluoropiperidine

-478.90

-2.53

-6.15

-3.20

-6.45

-6.45

5.16

7

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

-84.40

-7.16

-11.32

-7.97

-11.84

-11.90

-18.77

7

C6F12 Dodecafluorocyclohexane

-590.50

1.65

-1.24

2.11

-1.28

-1.28

10.63

7

C6OF14 Bis-(n-perfluoropropyl ether)

-769.30

7.26

4.63

7.86

4.46

4.45

3.17

7

C6NF15 Perfluorotriethylamine

-750.10

2.46

2.65

6.64

2.09

2.74

-5.36

7

C7F16 Perfluoroheptane

-809.13

5.40

5.02

9.43

4.79

4.78

8.63

7

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

-767.73

-7.52

-10.51

-4.34

-10.06

-10.16

8.00

7

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

-768.88

-6.32

-9.64

-3.62

-9.47

-9.47

7.70

7

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

-897.06

-4.00

-8.02

-1.46

-8.66

-8.65

-8.53

7

C10F18 Perfluoro cis decalin

-866.18

-7.34

-8.36

-1.04

-7.47

-7.51

12.26

7

C8OF18 Perfluoro-di(n-butyl) ether

-951.05

-8.31

-10.75

-5.94

-10.88

-10.92

-8.31

7

C10F22 Perfluoro-2,7-dimethyloctane

-1108.80

0.77

1.77

9.45

2.05

1.42

5.49

7

C12NF27 Perfluorotributylamine

-1334.50

-2.68

-7.31

2.91

-8.08

-7.74

2.14

7

Na Sodium, cation

144.36

15.40

-14.08

-14.08

-14.08

-14.08

-

7

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

48.50

-0.43

0.02

0.02

0.02

0.02

-

7

Na Sodium, atom

25.65

0.00

0.00

0.00

0.00

0.00

-

1

Na Sodium, anion

13.10

6.70

-11.18

-11.18

-11.18

-11.18

-

60

NaH Sodium hydride

29.70

14.11

8.24

8.24

8.24

8.24

-

7

NaLi Sodium lithium

33.95

0.16

-2.05

-2.05

-2.05

-2.05

-

3

NaCN Sodium cyanide

22.53

1.39

5.36

5.38

5.38

5.38

-

7

NaO Sodium oxide

20.00

7.28

14.03

14.03

14.03

14.03

-

7

NaHO Sodium hydroxide

-43.70

-0.89

-3.28

-3.28

-3.28

-3.28

-

7

NaLiO Lithium sodium oxide

-25.00

-1.09

-8.84

-8.84

-8.84

-8.84

-

7

NaH3O2 NaOH.H2O

-96.10

-13.70

-4.82

-8.97

-8.99

-8.98

-

9

NaH4O2 Na(+)(H2O)2

-1.40

5.87

7.53

-0.84

-0.85

-0.85

-

9

NaBO2 NaBO2

-153.40

11.58

0.04

0.10

0.09

0.09

-

61

NaH5O3 NaOH.(H2O)2

-171.10

-9.21

5.53

-5.25

-8.89

1.75

-

9

NaH6O3 Na(+)(H2O)3

-68.90

1.70

16.12

3.61

3.52

3.52

-

9

NaH8O4 Na(+)(H2O)4

-132.00

-4.24

21.81

5.21

5.00

5.00

-

9

NaCH5O5 NaHCO3.(H2O)2

-290.40

-3.41

-8.50

-10.27

-12.65

-11.48

-

9

NaNH4O5 NaNO3.(H2O)2

-194.00

1.85

-11.76

-8.19

-12.34

-11.14

-

9

NaH12O6 Na(+)(H2O)6

-251.80

-16.34

22.21

2.87

-0.68

-4.09

-

9

NaF Sodium fluoride

-69.60

1.96

5.59

5.59

5.59

5.59

-

3

Na2 Sodium dimer, cation

147.61

-3.03

-7.19

-7.19

-7.19

-7.19

-

3

Na2 Sodium, dimer

33.95

-29.35

-6.50

-6.50

-6.50

-6.50

-

3

Na2C2N2 Sodium cyanide, dimer

-2.10

-4.41

0.33

0.78

0.56

0.59

-

7

Na2O Disodium oxide

-8.60

-5.22

11.13

11.14

11.14

11.14

-

62

Na2H2O2 Sodium hydroxide, dimer

-145.20

2.22

1.05

1.09

1.05

1.05

-

7

Na2F Disodium fluoride, cation

15.20

14.68

-4.63

-4.61

-4.61

-4.61

-

63

Na2F2 Sodium fluoride, dimer

-202.34

8.67

2.89

2.92

2.88

2.88

-

7

Mg Magnesium, dication

561.30

-13.51

-18.20

-18.20

-18.20

-18.20

-

7

Mg Magnesium, cation

211.33

-6.19

-4.32

-4.32

-4.32

-4.32

-

7

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

100.21

34.57

-1.34

-1.34

-1.34

-1.34

-

7

Mg Magnesium, atom

35.00

-7.45

-6.50

-6.50

-6.50

-6.50

-

1

MgH Magnesium hydride (MgH)

40.50

41.77

10.35

10.35

10.35

10.35

-

5

MgH2 Magnesium hydride (MgH2)

37.50

0.27

9.36

9.38

9.36

9.36

-

64

MgCH4 Methyl magnesium hydride

28.40

-16.36

2.49

-2.64

-2.69

-2.69

-

64

MgC2H2 MgH(CCH)

80.30

-9.54

1.25

1.35

1.31

1.31

-

64

MgC2H4 MgH(CH=CH2)

57.60

-18.83

-8.06

-9.43

-9.50

-9.50

-

64

MgC2H6 Dimethylmagnesium

15.30

-23.74

-0.79

-11.15

-11.30

-11.30

-

64

MgC4H10 Mg(II)C2 (GIMNIZ)

8.20

-25.28

-4.16

-17.74

-18.07

-18.07

-

9

MgC10H10 Dicyclopentadienyl magnesium

32.60

26.00

25.50

28.80

26.46

26.45

-

15

MgNH3 Amino magnesium hydride

14.80

32.62

17.48

14.61

14.56

14.56

-

64

MgCNH Magnesium hydride cyanide

51.40

-11.04

5.66

5.73

5.69

5.69

-

64

MgN2H4 Diamino magnesium

-6.20

85.53

30.59

24.38

24.24

24.24

-

64

MgC2N2 Magnesium cyanide

60.50

-3.19

8.78

8.92

8.81

8.81

-

64

MgC8N2H22 Mg(II)C2N2 (MEENMG)

-16.60

-5.60

27.61

-0.73

-5.60

-5.71

-

9

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

78.50

20.18

15.93

-22.50

-34.24

-34.27

-

9

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

339.70

70.73

19.51

-5.08

-9.95

-9.95

-

9

MgO Magnesium oxide

34.00

-3.24

13.93

13.93

13.93

13.93

-

9

MgHO Magnesium hydroxide

-22.00

1.62

-9.22

-9.21

-9.21

-9.21

-

65

MgH2O Magnesium hydride hydroxide

-43.50

-12.75

-6.11

-6.05

-6.09

-6.09

-

64

MgCNHO Magnesium cyanide hydroxide

-30.80

-3.40

1.24

1.36

1.26

1.26

-

64

MgH2O2 Magnesium di-hydroxide

-113.80

1.49

-0.30

-0.20

-0.30

-0.30

-

9

MgC10H22O2 Mg(II)C2O2 (DOBXIB)

-101.30

-23.89

-0.62

-18.18

-23.12

-23.15

-

9

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

-63.90

-20.89

-11.41

-12.30

-22.24

-22.30

-

9

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

104.20

4.71

23.38

9.69

8.49

8.48

-

9

MgC10H14O4 Magnesium di-acetylacetonate

-273.20

-0.32

15.74

-1.00

-3.63

-3.64

-

66

MgC16N5H11O4 MgN3O2

-127.90

67.15

10.56

18.21

10.46

10.44

-

9

MgH10O6 Mg(OH)2.4(H2O)

-384.30

-23.45

2.14

-7.75

-21.23

-9.57

-

9

MgH11O6 Mg(II)(H2O)5.OH

-258.70

-20.20

11.29

-4.10

-9.78

-5.97

-

9

MgH12O6 Mg(++)(H2O)6

-52.30

-0.50

27.50

8.25

5.83

5.83

-

9

MgC10H18O6 Mg(II)O6 (DACAMG)

-388.30

-26.22

5.49

-14.39

-22.31

-22.89

-

9

MgC4H14O8 Mg(II)O6 (FELGUY)

-527.70

-21.94

15.28

1.36

-10.69

-5.14

-

9

MgC10N2H12O8 Magnesium EDTA (=)

-467.80

26.75

-15.73

-16.49

-23.76

-23.77

-

9

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

-475.40

-1.38

4.29

9.77

4.23

4.22

-

9

MgC10N4H10O10 Mg(II)O6 (DAVGAI)

-519.90

-0.87

3.10

10.35

-3.87

3.36

-

9

MgC8H14O12 Mg(II)O6 (BESXON)

-651.10

-15.34

-7.47

-3.19

-14.73

-12.41

-

9

MgF Magnesium fluoride

-56.60

55.32

13.78

13.78

13.78

13.78

-

5

MgHF Magnesium hydride fluoride

-70.30

-2.95

10.47

10.50

10.47

10.47

-

64

MgCH3F Methyl magnesium fluoride

-74.60

-9.21

3.36

-1.71

-1.79

-1.79

-

64

MgF2 Magnesium difluoride

-173.00

33.51

35.82

35.86

35.81

35.81

-

3

Mg2F4 Magnesium difluoride, dimer

-410.70

78.50

76.47

76.70

76.46

76.46

-

5

Al Aluminum, cation

218.10

32.79

-9.00

-9.00

-9.00

-9.00

-

5

Al Aluminium, atom

79.49

-6.29

-0.99

-0.99

-0.99

-0.99

-

7

AlH Aluminum hydride

62.00

-17.08

10.26

10.26

10.26

10.26

-

5

AlC3H9 Trimethylaluminum

-20.90

11.05

10.64

-3.70

-4.39

-4.39

-

15

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

-56.50

-23.82

18.77

1.01

-0.48

-0.48

-

9

AlC6H15 Triethylaluminum

-39.10

-1.00

13.89

-5.60

-7.07

-7.07

-

15

AlN Aluminum nitride

125.00

53.19

29.13

29.13

29.13

29.13

-

5

AlC3NH12 Al(III)C3N (LINZOX)

-56.70

21.60

40.42

19.13

17.57

17.57

-

9

AlC5NH12 Al(III)C3N (ANTMAL)

-7.10

-4.31

15.16

-2.80

-4.49

-4.49

-

9

AlO Aluminum oxide, cation

237.30

19.10

-9.61

-9.61

-9.61

-9.61

-

5

AlO AlO

16.00

12.26

-9.65

-9.65

-9.65

-9.65

-

5

AlO Aluminum oxide, anion

-64.40

19.30

14.39

14.39

14.39

14.39

-

5

AlHO Aluminum hydroxide, cation

171.00

2.66

7.14

7.14

7.14

7.14

-

9

AlHO Aluminum hydroxide

-43.00

3.34

4.96

4.96

4.96

4.96

-

5

AlHO H-Al=O

-8.00

-3.04

1.62

1.69

1.67

1.67

-

5

AlHO Aluminum hydroxide, anion

-55.00

-44.18

30.84

30.84

30.84

30.84

-

5

AlO2 Aluminum dioxide

-20.60

6.69

-2.61

-2.53

-2.61

-2.61

-

5

AlO2 Aluminum dioxide, anion

-116.00

-37.48

-14.84

-14.76

-14.84

-14.84

-

5

AlHO2 Aluminum oxide hydroxide

-110.00

-7.58

11.89

11.99

11.88

11.88

-

5

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

-189.20

-17.51

14.84

-2.79

-4.90

-4.90

-

9

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

-256.80

-54.65

10.00

-3.92

-8.01

-5.77

-

9

AlH12O6 Al(III)(H2O)6

319.20

-33.89

29.59

13.50

11.28

11.28

-

9

AlC10N2H12O8 Aluminum (III) EDTA

-509.80

41.74

-6.20

-7.87

-15.32

-15.34

-

9

AlC6O12 Aluminum trisoxalate

-618.40

6.35

-5.35

-1.75

-5.17

-5.17

-

9

AlC6HO12 Aluminum trisoxalato H1

-691.70

14.59

4.08

7.73

4.16

4.16

-

9

AlC6H2O12 Aluminum trisoxalato H2

-690.20

19.23

11.83

15.60

11.98

11.98

-

9

AlC6H3O12 Aluminum trisoxalato H3

-622.10

28.64

23.24

27.31

23.24

23.45

-

9

AlF Aluminum fluoride, cation

165.40

16.50

-18.50

-18.50

-18.50

-18.50

-

5

AlF Aluminum fluoride

-63.50

6.20

-10.86

-10.86

-10.86

-10.86

-

5

AlOF Aluminum oxide fluoride

-139.00

20.07

12.67

12.75

12.68

12.68

-

5

AlF2 Aluminum difluoride, cation

22.00

20.92

-7.97

-7.90

-7.98

-7.98

-

5

AlF2 Aluminum difluoride

-166.00

11.62

13.08

13.13

13.09

13.09

-

5

AlF2 Aluminum difluoride, anion

-217.00

18.32

8.24

8.26

8.24

8.24

-

5

AlOF2 Aluminum difluoride oxide, anion

-311.56

5.61

27.30

27.45

27.33

27.33

-

5

AlF3 Aluminum trifluoride

-289.00

-12.66

-4.58

-4.44

-4.56

-4.56

-

5

AlF4 Aluminum tetrafluoride, anion

-476.00

-1.53

20.23

20.43

20.24

20.24

-

5

LiAlF4 Lithium tetrafluoroaluminate

-440.39

-11.01

0.23

0.59

0.40

0.40

-

3

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

-333.50

-50.05

-11.80

-11.53

-11.87

-11.87

-

9

NaAlF4 Sodium tetrafluoroaluminate

-446.70

-2.41

1.83

2.10

1.90

1.90

-

3

Al2O Dialuminum oxide, cation

155.90

6.76

2.23

2.23

2.23

2.23

-

5

Al2O Dialuminum oxide

-34.70

-7.72

-2.27

-2.27

-2.27

-2.27

-

5

Al2O2 Al2O2, cation

135.60

-20.33

-6.94

-6.81

-6.89

-6.89

-

5

Al2O2 Aluminum oxide, dimer

-94.30

-26.73

5.30

5.43

5.35

5.35

-

5

Al2F6 Aluminum trifluoride, dimer

-629.45

-9.15

0.86

1.69

1.19

1.19

-

5

Si Silicon, cation

261.02

2.98

12.77

12.77

12.77

12.77

-

7

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

17.58

1.81

-8.00

-8.00

-8.00

-8.00

-

7

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

43.58

-43.58

-28.67

-28.67

-28.67

-28.67

-

7

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

138.74

-49.39

10.34

10.34

10.34

10.34

-

7

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

95.20

-28.98

6.65

6.65

6.65

6.65

-

7

Si Silicon, atom

108.39

-31.23

-3.12

-3.12

-3.12

-3.12

-

1

SiH SiH

86.30

4.55

7.44

7.44

7.44

7.44

-

3

SiH3 Silyl, cation

234.10

-9.72

-29.42

-29.54

-29.54

-29.54

-

67

SiH3 Silyl

46.40

-21.13

8.74

8.68

8.67

8.67

-

68

SiH3 Silyl, anion

14.00

-15.97

4.44

4.41

4.40

4.40

-

67

SiH4 Silane

8.20

4.65

-0.54

-1.05

-1.06

-1.06

-

5

SiCH5 Methylsilyl

30.50

-22.97

5.48

0.40

0.32

0.32

-

68

SiCH6 Methylsilane

-7.80

3.07

2.90

-2.46

-2.59

-2.59

-

23

SiC2H6 Vinylsilane

-1.90

17.55

17.63

16.17

15.96

15.95

-

3

SiC2H7 Dimethylsilyl

14.30

-21.94

11.41

1.78

1.47

1.47

-

68

SiC2H8 Dimethylsilane

-20.00

-2.24

3.20

-6.41

-6.78

-6.78

-

23

SiC2H8 Ethylsilane

-15.00

6.12

8.70

1.78

1.54

1.54

-

69

SiC3H9 Trimethylsilyl

-0.80

-19.89

18.71

4.80

4.11

4.10

-

68

SiC3H10 Trimethylsilane

-37.40

0.97

12.02

-1.74

-2.51

-2.51

-

23

SiC4H12 Diethylsilane

-43.60

15.30

25.82

12.81

12.14

12.13

-

70

SiC4H12 Tetramethylsilane

-55.70

7.06

24.42

6.70

5.41

5.41

-

71

SiC5H12 1,1-Dimethylsilacyclobutane

-33.70

2.25

14.76

1.32

-0.07

-0.07

-

23

SiC6H16 Triethylsilane

-39.50

-6.89

11.68

-6.97

-8.60

-8.60

-

70

SiC8H13 SiC4(-) (FOGMET)

-19.70

-16.58

1.42

-9.83

-12.10

-12.11

-

9

SiC8H20 Tetraethylsilane

-64.40

1.28

28.64

4.68

1.60

1.60

-

70

SiC4NH9 SiC4 (BAWNUI)

-9.70

-17.37

3.85

-9.24

-10.49

-10.49

-

9

SiC8NH14 SiC3N(+) (CASKIQ)

123.90

-6.16

5.85

-6.10

-8.90

-8.90

-

9

SiC3H10O Trimethylsilicon hydroxide

-119.40

9.30

16.17

3.30

2.22

2.22

-

15

SiO2 Silicon dioxide

-73.00

-39.66

11.08

11.09

11.08

11.08

-

5

SiC2H6O2 SiH3O (BAHTAF)

-117.90

-3.37

4.88

0.41

0.06

0.06

-

9

SiH4O4 Si(OH)4

-288.80

1.88

-15.17

-14.49

-15.02

-15.02

-

9

SiC6NH13O4 SiO4N (BOJLER)

-263.40

12.42

24.51

18.24

15.32

15.32

-

9

SiF Silicon fluoride

1.70

-23.19

-5.87

-5.87

-5.87

-5.87

-

3

SiH3F Fluorosilane

-84.50

-7.88

-2.65

-2.79

-2.80

-2.80

-

72

SiC4H12F SiMe4F, anion

-147.50

19.01

22.49

4.15

2.80

2.83

-

73

SiF2 Silicon difluoride

-141.20

23.02

-6.99

-6.91

-6.99

-6.99

-

74

SiH2F2 Difluorosilane

-189.00

-1.96

1.68

1.77

1.74

1.74

-

74

SiOF2 SiOF2

-231.00

-0.19

-0.18

-0.13

-0.18

-0.18

-

5

SiF3 Trifluorosilyl

-245.00

-4.92

2.52

2.59

2.52

2.52

-

68

SiHF3 Trifluorosilane

-287.00

4.40

1.64

1.78

1.72

1.72

-

5

SiC7N2H9F3 SiF3N2 (CEWVEF)

-271.50

2.25

10.74

7.35

4.65

4.65

-

9

SiC2H5OF3 SiF3C (BAZGUF)

-330.50

8.55

13.42

8.14

7.57

7.57

-

9

SiF4 Silicon tetrafluoride

-386.00

20.90

10.77

10.84

10.75

10.75

-

74

SiF5 Silicon pentafluoride, anion

-507.10

-10.55

-9.74

-9.54

-9.76

-9.76

-

73

SiF6 SiF6(2-) (JIJKOC)

-525.70

-11.38

-3.02

-2.80

-3.11

-3.11

-

9

Si2H6 Disilane

17.10

3.43

0.01

-0.36

-0.47

-0.47

-

75

Si2C6H18 Hexamethyldisilane

-85.80

11.90

38.10

12.25

9.67

9.66

-

23

Si2C6NH19 Hexamethyldisilazane

-113.90

13.40

34.25

9.72

6.74

6.80

-

15

Si2C6H18O Hexamethyldisiloxane

-185.80

8.21

33.02

8.21

5.85

5.84

-

15

Si2H6O7 H6Si2O7

-550.00

5.98

-3.92

-2.08

-3.12

-3.12

-

9

Si3H8 Trisilane

28.90

-1.38

-6.22

-6.35

-6.52

-6.52

-

3

Si5C12H36 Si(SiMe3)4 (GUFMOJ)

-159.40

4.00

58.54

11.36

5.02

5.00

-

9

P Phosphorus, cation

317.93

10.46

-18.24

-18.24

-18.24

-18.24

-21.56

7

P Phosphorus, atom

75.57

0.00

0.00

0.00

0.00

0.00

0.00

1

PH Phosphinidene

60.60

2.14

-3.50

-3.50

-3.50

-3.50

-7.27

5

PH2 Phosphino

30.10

7.44

3.49

3.24

3.24

3.24

1.30

5

PH3 Phosphine cation

231.00

-2.27

-19.16

-19.31

-19.31

-19.31

5.25

76

PH3 Phosphine

1.30

-4.66

3.01

2.30

2.30

2.30

7.93

5

PH4 PH4(+)

178.00

-17.40

-11.54

-12.24

-12.24

-12.24

19.74

76

CP Carbon monophosphide

107.50

11.67

25.17

25.17

25.17

25.17

6.85

76

CPH Methinophosphide

52.70

4.78

5.64

5.64

5.64

5.64

-12.48

76

CPH Methinophosphine

35.80

21.68

22.54

22.54

22.54

22.54

4.42

5

CPH5 Methylphosphine

-7.00

-5.55

5.66

0.40

0.34

0.34

0.83

77

C2PH5 Phosphetethene

28.40

-3.49

-3.79

-6.92

-7.01

-7.01

-19.73

76

C2PH7 Dimethylphosphine

-15.00

-3.96

7.04

-2.80

-3.06

-3.06

-6.93

77

C2PH7 Ethylphosphine

-12.00

-4.25

7.74

0.67

0.42

0.42

2.56

77

C3PH9 Trimethylphosphine

-22.50

-0.84

6.61

-7.76

-8.36

-8.36

-16.42

15

C3PH10 Protonated trimethylphosphine

114.00

-15.19

3.59

-10.80

-11.56

-11.56

-16.34

76

C4PH11 Diethylphosphine

-25.00

1.38

12.96

-0.46

-1.11

-1.11

-3.75

77

BC6PH18 Trimethylborane-Trimethylphosphine

-68.30

1.69

32.16

5.40

2.02

2.02

-

3

C18PH15 Triphenylphosphine

78.50

-5.53

-16.97

-10.99

-17.57

-17.59

-13.60

15

PN Phosphorus nitride

42.80

18.11

13.20

13.20

13.20

13.20

-42.80

76

PNH HPN

75.30

1.33

0.87

0.87

0.87

0.87

-13.78

76

PNH PNH

56.60

-0.84

-2.56

-2.56

-2.56

-2.56

-31.39

76

PNH2 PNH2 (singlet)

48.10

7.89

7.01

4.52

4.52

4.52

-45.95

76

PNH2 trans-HPNH

33.70

7.10

6.68

6.71

6.69

6.69

-5.74

76

C5PNH14 (CH3)2P=NEt

-24.60

3.72

15.07

-4.67

-6.53

-6.53

-18.03

76

C5PNH14 (CH3)3P=NEt

-24.60

3.72

15.07

-4.67

-6.53

-6.53

-18.03

76

C5PNH14 Trimethylphosphine-N-ethylimine

-21.10

-1.64

8.05

-11.62

-13.71

-13.71

-21.72

15

C6PN3H18 Hexamethylphosphorous triamide

-32.00

23.76

27.82

0.72

-2.98

-2.99

-14.33

76

C12PN3H30 Tris(diethylamino)phosphine

-54.70

7.28

25.40

-12.95

-21.96

-21.74

-13.87

15

PO Phosphorus oxide

-5.60

8.85

-0.82

-0.82

-0.82

-0.82

-15.72

76

PHO HPO

-20.90

9.88

8.00

8.01

8.00

8.00

-3.63

76

C3PH9O Trimethylphosphine oxide

-102.20

15.03

20.41

6.53

5.65

5.65

-2.12

15

C18PH15O Triphenyl phosphine oxide

13.10

1.20

-11.51

-4.89

-11.94

-11.99

-19.56

9

PO2 Phosphorus dioxide

-71.00

-8.00

8.19

8.20

8.18

8.18

4.19

76

PHO3 HPO3

-135.00

-43.44

-22.72

-22.60

-22.69

-22.69

-27.53

78

CPH5O3 Methylphosphonic acid

-204.40

0.38

13.73

9.64

9.14

9.14

-10.03

9

C2PH7O3 Ethylphosphonic acid

-210.10

5.30

17.01

11.27

10.43

10.43

-5.60

9

C3PH9O3 Trimethyl phosphite

-168.30

10.90

24.07

11.06

9.92

9.92

-2.89

15

C6PH15O3 Triethyl phosphite

-195.90

-9.17

24.51

9.96

7.40

7.40

5.39

15

C8PH19O3 Di-isopropyl ethylphosphonate

-236.40

13.13

27.48

4.60

0.60

0.59

18.40

9

C9PH21O3 Tri-isopropyl phosphite

-223.30

-8.85

28.74

2.43

-2.71

-2.61

22.78

15

CPH4O4 Methyl phosphate anion

-288.70

5.72

7.88

3.97

3.47

3.47

1.15

9

CPH5O4 Methyl phosphate

-247.30

-1.85

9.73

6.10

5.46

5.45

-13.25

9

C2PH4O4 Ethylene phosphate anion

-274.20

-0.15

-2.58

-5.00

-5.74

-5.74

-2.09

9

C2PH5O4 (C2H4)PO4H

-227.40

-10.56

-4.99

-7.10

-7.96

-7.96

-16.16

9

C2PH5O4 Ethylene phosphate

-233.20

-4.86

-1.05

-3.20

-3.99

-3.99

-10.88

9

C2PH6O4 Dimethyl phosphate anion

-285.50

11.35

12.58

4.38

3.52

3.51

5.52

9

C2PH7O4 Dimethyl hydrogen phosphate

-247.00

7.49

15.73

8.02

7.07

7.07

-3.82

9

C3PH8O4 Methyl ethyl phosphate anion

-292.30

9.82

12.21

2.35

1.16

1.14

6.81

9

C3PH9O4 Trimethyl phosphate

-242.60

11.07

16.28

4.42

3.10

3.09

1.24

9

C6PH15O4 Triethyl phosphate

-273.40

16.04

23.99

6.86

4.19

4.20

14.49

9

C12PH27O4 Tri-n-butyl phosphate

-302.70

15.04

33.88

7.56

3.18

3.21

13.84

9

C18PH15O4 Triphenyl phosphate

-144.40

-19.62

-13.32

-5.34

-13.51

-14.10

0.08

9

C3PN3O4 PO(OCN)3

-161.80

-24.43

-15.24

-13.77

-15.31

-15.31

-43.35

79

C2PH7O5 (C2H4)(PO4H2)-OH

-286.30

-1.55

-14.52

-15.87

-17.36

-17.18

-45.40

9

C3PH8O5 (C2H4)(PO4H)-OMe, anion

-328.60

23.65

2.32

-3.56

-5.29

-5.22

-15.82

9

PF Phosphorus monofluoride (triplet)

-12.50

-6.70

-10.40

-10.40

-10.40

-10.40

-19.84

76

POF FPO

-111.70

-0.46

4.03

4.03

4.02

4.02

-2.63

76

PF2 Phosphorus difluoride

-114.40

-9.30

-9.55

-9.55

-9.55

-9.55

-19.33

76

POF2 OPF2

-171.10

-12.01

-2.35

-2.32

-2.36

-2.36

-11.70

76

CPH3OF2 Methylphosphonodifluoride

-233.23

6.03

12.43

7.77

7.48

7.48

0.17

80

PF3 Phosphorus trifluoride

-229.00

-9.29

0.90

0.90

0.88

0.88

-8.45

5

BPH3F3 Phosphorus trifluoride-Borane

-204.10

-10.75

10.49

8.83

8.74

8.74

-

3

BC3PH9F3 Trimethylphosphine-Boron trifluoride

-312.60

2.76

8.91

-3.90

-5.95

-5.95

-

3

POF3 Phosphorus oxyfluoride

-289.50

-3.77

2.60

2.64

2.58

2.58

-7.76

3

PF4 Phosphorus tetrafluoride

-287.90

2.36

16.94

17.04

16.94

16.95

-9.42

76

PF4 Phosphorus tetrafluoride, anion

-325.00

-35.29

-9.45

-9.28

-9.44

-9.44

0.35

76

PF5 Phosphorus pentafluoride

-381.10

10.35

1.34

1.49

1.32

1.32

-20.10

5

PF6 Phosphorus hexafluoride, anion

-522.00

18.03

-4.08

-3.84

-4.14

-4.14

-20.53

73

P2 Phosphorus, dimer

35.40

-33.42

2.74

2.74

2.74

2.74

-26.16

76

P2H4 P2H4

5.00

-9.13

-11.12

-11.49

-11.56

-11.56

-2.18

3

P2H4O7 Pyrophosphoric acid

-440.60

-21.24

-2.13

2.99

-4.11

-0.94

-43.35

9

CP3H6O10 Methyl triphosphate anion

-724.70

10.05

9.30

15.82

2.34

8.23

-9.94

9

CP3H7O10 Methyl triphosphate

-637.30

-21.91

1.47

6.01

-2.97

-0.81

-49.56

9

P4 Phosphorus, tetramer

14.10

9.01

5.65

5.65

5.64

5.64

-10.15

76

P4O6 Phosphorus trioxide

-375.50

-44.38

-3.59

-3.04

-4.21

-4.21

-46.66

81

P4O10 Phosphorus pentoxide

-694.10

43.75

40.14

41.89

39.83

39.83

-1.09

7

S Sulfur, cation

305.30

-24.70

-18.93

-18.93

-18.93

-18.93

-21.66

7

S Sulfur, atom

66.40

0.00

0.00

0.00

0.00

0.00

-0.02

1

S Sulfur, anion

16.77

-11.58

-11.91

-11.91

-11.91

-11.91

-0.62

5

HS Hydrogen sulfide (HS)

33.30

-0.97

-0.94

-0.94

-0.94

-0.94

2.96

5

HS Hydrogen sulfide, anion

-17.10

-12.98

-10.77

-10.77

-10.77

-10.77

-1.43

5

H2S Hydrogen sulfide (H2S)

-4.90

1.39

3.90

3.21

3.21

3.21

6.99

5

BS Boron sulfide

58.10

17.70

7.80

7.80

7.80

7.80

-

82

CS Carbon sulfide

67.00

15.54

22.96

22.96

22.96

22.96

25.33

5

CH2S Thioformaldehyde

24.30

9.61

14.80

13.29

13.29

13.29

3.01

83

CH3S Methanethio radical

34.20

-8.11

-2.38

-7.43

-7.44

-7.44

-11.45

76

CH4S Thiomethanol

-5.40

0.21

7.06

2.04

2.01

2.01

-0.53

15

C2H3S C2H3S

53.00

-8.70

-7.14

-8.52

-8.61

-8.61

-10.91

76

C2H4S Thiirane

19.70

3.94

8.44

5.36

5.32

5.32

1.39

15

C2H6S Dimethyl thioether

-8.90

1.54

13.44

3.68

3.48

3.48

-6.36

15

C2H6S Thioethanol

-11.00

0.26

7.58

0.78

0.60

0.60

1.52

15

BC2H9S (CH3)2S-BH3

-10.60

-10.58

5.55

-6.24

-6.87

-6.87

-

3

C3H6S Thietane

4.40

1.41

5.28

0.35

0.14

0.14

-3.28

7

C3H8S 1-Propanthiol

-16.20

0.42

9.30

0.93

0.52

0.52

1.73

15

C3H8S Isopropanthiol

-18.10

0.03

8.84

-1.26

-1.71

-1.71

2.63

5

C3H8S Methylethylthioether

-14.20

1.35

13.88

2.34

1.97

1.97

-4.49

84

C4H4S Thiophene

27.60

2.04

2.49

3.00

2.62

2.62

2.02

15

C4H6S 2,3-Dihydrothiophene

21.80

-9.33

-7.41

-10.26

-10.76

-10.76

-12.10

85

C4H6S 2,5-Dihydrothiophene

20.90

-7.62

-7.09

-9.65

-10.12

-10.12

-12.31

85

C4H8S cis Dimethylthiirane

2.70

4.91

13.62

3.86

3.20

3.19

5.06

84

C4H8S Tetrahydrothiophene

-8.10

-2.16

2.19

-4.15

-4.75

-4.75

-7.99

15

C4H8S trans dimethylthiirane

0.90

5.69

14.44

4.69

4.10

4.10

6.09

84

C4H10S Butanethiol

-21.10

0.29

10.79

0.87

0.21

0.21

1.64

5

C4H10S Diethyl thioether

-19.89

0.11

14.02

0.65

-0.14

-0.14

-3.12

15

C4H10S Methylpropylthioether

-19.50

1.65

15.69

2.62

2.00

2.00

-4.18

84

BC4H13S (CH3CH2)2S-BH3

-30.50

-2.35

16.86

1.82

0.29

0.29

-

3

C5H10S Cyclopentanthiol

-11.40

-4.93

-1.34

-7.48

-8.61

-8.68

-4.67

86

C5H10S Thiacyclohexane

-15.12

-0.79

5.10

-2.71

-3.73

-3.73

-6.06

15

C6H6S Thiophenol

26.90

-3.80

-3.78

-2.84

-3.96

-3.96

1.33

15

C6H12S Cyclohexanethiol

-22.96

-0.68

4.05

-3.39

-4.86

-4.86

-1.60

23

C6H14S 2,3-Dimethyl-2-butanethiol

-35.34

2.09

18.37

-1.45

-3.35

-3.35

4.63

7

C6H14S 2-Methyl-2-pentanethiol

-35.37

0.72

15.54

-2.45

-4.10

-4.10

4.30

7

C6H14S Butyl ethyl sulfide

-30.30

1.92

18.14

1.78

0.71

0.71

-1.80

7

C6H14S Methyl pentyl sulfide

-29.10

1.16

18.42

2.25

1.13

1.13

-4.57

7

C7H8S Methyl phenyl sulfide

23.25

-2.10

3.36

-0.39

-1.82

-1.82

-3.51

7

C7H8S Toluenethiol

23.60

-3.33

-2.46

-2.71

-4.32

-4.32

-0.97

15

C7H14S 3(tert-Butyl)-1-propene

-11.10

-0.13

13.50

-3.72

-5.60

-5.61

0.79

7

C7H16S 1-Heptanethiol

-35.73

-0.30

15.08

0.51

-0.89

-0.89

1.29

7

C8H10S Benzyl methyl sulfide

19.00

-0.98

5.00

0.06

-1.80

-1.80

-5.71

7

C8H10S Ethyl phenyl sulfide

18.40

-2.68

3.21

-2.28

-3.94

-3.94

-1.76

7

C8H18S Di-tert-butyl sulfide

-45.05

-1.15

21.27

-8.11

-11.02

-11.02

2.28

7

C8H18S Diisobutyl sulfide

-42.90

3.81

25.22

2.77

0.74

0.74

-0.56

7

C12H10S Diphenyl sulfide

55.30

-1.10

-7.39

-1.28

-4.32

-4.32

-1.32

76

CNHS Hydrogen isothiocyanate

30.00

1.99

6.09

6.17

6.10

6.10

1.24

5

C2NH3S Methyl isothiocyanate

27.10

3.98

11.94

7.64

7.40

7.40

6.56

41

C2NH3S Methyl thiocyanate

38.33

-9.45

1.15

-3.63

-3.88

-3.88

-10.58

41

C2NH5S Ethanethioamide

2.30

3.84

6.99

0.14

-0.20

-0.20

-2.74

7

C4NH5S 4-Methylthiazole

26.71

2.76

7.17

2.89

2.20

2.20

2.02

7

C7NH5S Benzothiazole

48.80

2.76

1.71

3.16

1.54

1.54

2.03

7

C7NH8S Benzenecarbothioamide

35.33

-0.91

-2.09

-2.67

-4.62

-4.65

-1.08

7

C9NH11S N,N-(Dimethyl)thiobenzamide

32.53

6.42

10.36

3.75

0.52

0.51

7.15

7

C12NH9S Phenothiazine

66.49

-13.39

-18.40

-15.51

-19.16

-19.16

-15.71

7

CN2H4S Thiourea

5.50

3.00

4.00

0.01

-0.28

-0.28

-9.49

87

C5N2H12S Tetramethylthiourea

5.47

9.08

22.68

5.17

3.26

3.26

9.51

7

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

1.60

3.63

32.11

10.56

5.95

5.94

-0.53

7

SO Sulfur monoxide (triplet)

1.20

-0.87

-6.34

-6.34

-6.34

-6.34

-7.03

5

HSO HOS

5.00

-11.72

-16.48

-16.48

-16.48

-16.48

-19.24

76

CSO Carbon oxysulfide

-33.85

9.23

8.18

8.18

8.17

8.17

8.65

15

C2H2SO Ethyne sulfenic acid

24.40

-0.57

-0.26

-0.02

-0.23

-0.23

-15.01

7

C2H4SO Thiolacetic acid

-43.50

-2.64

-0.05

-4.71

-4.95

-4.95

5.48

39

C2H6SO Dimethyl sulfoxide

-36.09

-1.49

13.21

3.34

3.02

3.02

-5.24

15

C4H8SO S-Ethylthioacetate

-54.50

0.13

8.37

-2.83

-3.45

-3.45

3.52

76

C4H10SO Diethyl sulfoxide

-49.10

1.95

19.15

6.11

5.00

5.00

3.12

15

C6H6SO Benzenesulfenic acid

-8.10

-0.67

-3.21

-1.93

-3.21

-3.21

-4.07

7

C6H14SO Dipropyl sulfoxide

-60.90

5.00

25.03

8.65

7.02

7.02

6.25

7

C12H8SO Phenoxathiin

30.07

-11.94

-14.20

-11.26

-14.66

-14.66

-7.41

7

C12H10SO Diphenyl sulfoxide

25.60

-2.04

1.07

4.48

0.71

0.69

0.45

7

C13H8SO Thioxanthone

22.50

-4.06

-6.74

-3.48

-7.31

-7.31

-2.68

7

C8N2H20SO Bis-diethylamine sulfoxide

-66.20

6.01

35.51

11.40

6.11

6.06

3.08

88

SO2 Sulfur dioxide

-71.00

5.80

8.09

8.09

8.08

8.08

26.17

5

H2SO2 S(OH)2

-67.00

6.79

4.95

5.05

4.96

4.96

-8.24

76

C2H6SO2 Dimethyl sulfone

-89.10

-2.65

4.91

-5.06

-5.53

-5.53

-6.50

7

C3H8SO2 Methylethyl sulfone

-97.60

2.36

11.56

0.41

-0.39

-0.39

1.23

15

C4H6SO2 2,5-Dihydrothiophene sulfone

-61.10

-7.13

-9.07

-11.22

-12.27

-12.27

-3.82

7

C4H6SO2 Divinyl sulfone

-36.00

-7.18

-4.57

-6.21

-7.30

-7.30

-13.60

15

C4H10SO2 Diethyl sulfone

-102.50

3.78

14.64

2.33

1.19

1.19

5.38

15

C4H10SO2 Methyl-i-propyl sulfone

-103.60

3.04

15.33

1.25

-0.06

-0.06

3.95

7

C5H12SO2 Methyl n-butyl sulfone

-109.87

4.48

16.78

2.59

1.23

1.23

3.62

7

C5H12SO2 Methyl-t-butyl sulfone

-113.10

6.41

22.91

4.22

2.30

2.30

8.29

7

C6H14SO2 Di-n-propyl sulfone

-111.92

3.33

16.80

1.47

-0.26

-0.26

5.03

7

C6H14SO2 Ethyl-t-butyl sulfone

-117.44

7.02

25.24

5.36

3.04

3.04

12.07

7

C7H16SO2 Diethoxy ethylthiomethane

-104.40

1.90

11.27

-5.72

-8.58

-8.60

5.65

7

C8H10SO2 Benzyl methyl sulfone

-65.00

1.32

3.75

-0.58

-3.21

-3.21

1.31

7

C8H10SO2 p-Tolyl methyl sulfone

-65.27

-4.30

1.94

-6.01

-8.64

-8.64

-8.79

7

C8H18SO2 Di-i-butyl sulfone

-128.00

10.54

31.29

9.33

6.04

6.03

19.14

7

C8H18SO2 Di-n-butyl sulfone

-122.20

3.14

20.19

1.82

-0.46

-0.46

5.32

7

C8H18SO2 Di-tert-butyl sulfone

-130.60

10.66

37.24

8.58

4.70

4.69

21.18

7

C8H18SO2 Diisobutyl sulfone

-128.02

8.08

25.26

3.91

0.95

0.95

10.08

7

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

-49.90

-6.50

-0.36

-7.48

-10.79

-10.80

-11.35

7

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

-47.00

-8.22

0.80

-7.24

-11.00

-11.00

-10.11

7

C11H14SO2 2-Butenyl p-tolyl sulfone

-57.50

-3.26

4.25

-4.21

-7.88

-7.88

-2.37

7

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

-57.70

-3.42

3.86

-5.72

-9.74

-9.73

-2.34

7

C11H14SO2 3-Butenyl p-tolyl sulfone

-54.00

-1.51

3.57

-2.83

-6.39

-6.39

-1.64

7

C12H10SO2 Diphenyl sulfone

-28.38

2.01

-1.04

2.97

-1.32

-1.32

-2.76

7

C3NH7SO2 Cysteine

-86.10

-3.06

-1.87

-4.98

-6.21

-6.17

-6.41

9

C5NH11SO2 Methionine

-98.83

0.86

8.97

-0.18

-1.85

-1.85

-10.27

7

SO3 Sulfur trioxide

-94.60

-6.85

0.97

0.98

0.96

0.96

0.69

5

HSO3 HOSO2(-)

-166.00

6.51

7.89

8.03

7.99

7.99

14.59

7

H2SO3 H2SO3

-127.00

-6.00

0.01

0.30

0.21

0.21

-4.53

76

C2H6SO3 Dimethyl sulfite

-115.50

-4.22

-0.86

-8.87

-9.70

-9.71

-1.74

7

C3H8SO3 (CH3O)(C2H5O)SO

-125.20

-2.97

2.42

-7.39

-8.66

-8.71

1.16

76

C4H10SO3 Diethyl sulfite

-131.90

-4.44

3.47

-7.98

-9.69

-9.70

1.51

7

C6H14SO3 Dipropyl sulfite

-140.50

-6.63

5.27

-9.22

-11.58

-11.58

0.07

7

C8H18SO3 Di-n-butyl sulfite

-149.40

-6.01

10.20

-8.21

-10.83

-10.84

0.04

7

LiC10NH18SO3 Li(I)O3N (FOBHEJ)

-163.20

3.68

11.15

1.28

-3.99

-4.01

-

9

H2SO4 Sulfuric acid

-175.70

-2.17

7.32

7.68

7.49

7.49

-8.84

5

LiSO4 Lithium sulfate anion

-247.30

7.48

9.39

9.65

9.59

9.59

-

7

Li2SO4 Lithium sulfate

-248.80

-0.37

10.18

10.60

10.54

10.54

-

5

C2H6SO4 Dimethyl sulfate

-164.20

0.95

6.67

-1.09

-1.98

-1.99

-3.19

7

C3H9SO4 (CH3O)3SO

-164.10

14.79

14.00

1.86

0.45

0.45

3.28

76

C4H10SO4 Diethyl sulfate

-180.70

1.22

10.61

-0.67

-2.41

-2.41

0.25

7

C6H14SO4 Dipropyl sulfate

-189.30

0.06

12.24

-1.61

-4.51

-4.52

-1.22

7

C8H18SO4 Di-n-butyl sulfate

-198.10

-2.72

15.32

-2.41

-6.67

-6.65

-2.75

7

LiC9NH16SO4 Li(I)O4N (BARVOF)

-178.70

-6.51

1.49

-6.54

-11.01

-11.04

-

9

LiC13NH24SO4 Li(I)O4N (BARVIZ)

-214.70

-0.64

6.58

-5.98

-13.72

-13.74

-

9

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

-335.70

-16.96

-1.36

-2.90

-12.26

-5.92

-

9

SF Sulfur fluoride

-4.10

1.67

-2.57

-2.57

-2.57

-2.57

-5.13

5

SO2F SO2F

-87.20

-20.15

-17.42

-17.40

-17.43

-17.43

-12.74

76

HSO3F Fluorosulfonic acid (HOSO2F)

-180.00

-1.18

5.85

6.03

5.92

5.92

-0.47

76

SF2 Sulfur difluoride

-70.90

2.02

-3.15

-3.15

-3.16

-3.16

-9.25

5

SOF2 Thionyl fluoride

-130.00

2.25

2.94

2.95

2.93

2.93

4.98

5

SO2F2 Sulfuryl fluoride

-181.30

-0.44

3.77

3.79

3.75

3.75

5.52

5

SF3 Sulfur trifluoride

-120.20

4.88

-10.26

-10.19

-10.26

-10.26

9.67

76

SOF3 SOF3

-137.20

-28.06

-31.63

-31.57

-31.64

-31.64

-34.67

76

C4H5SOF3 S-Ethyl trifluorothioacetic acid

-194.90

-0.94

0.90

-5.12

-6.01

-6.01

-0.80

7

SF4 Sulfur tetrafluoride

-182.40

2.78

-7.45

-7.37

-7.47

-7.47

15.96

5

SOF4 Sulfur oxide tetrafluoride

-207.00

-20.83

-25.70

-25.57

-25.73

-25.73

-18.40

87

SF5 Sulfur pentafluoride

-217.10

8.99

-6.41

-6.20

-6.42

-6.42

-9.64

5

SF5 Sulfur pentafluoride, anion

-291.00

7.08

-9.00

-8.86

-9.06

-9.06

11.23

73

HSOF5 SF5OH

-289.90

-3.85

-13.83

-13.36

-13.73

-13.73

-9.35

76

SF6 Sulfur hexafluoride

-291.40

0.02

-10.86

-10.63

-10.91

-10.91

-3.70

5

NaSO4 Sodium sulfate, anion

-230.80

-2.53

-2.32

-2.01

-2.07

-2.07

-

7

Na2SO4 Sodium sulfate

-247.00

7.36

-0.62

-0.10

-0.15

-0.15

-

5

MgS Magnesium sulfide

42.40

-11.97

-12.30

-12.30

-12.30

-12.30

-

9

MgH2S Magnesium hydride hydrosulfide

5.00

-14.02

8.69

8.79

8.73

8.73

-

64

MgH2SO Magnesium hydrosulfide hydroxide

-76.20

-8.40

-2.49

-2.34

-2.50

-2.50

-

64

AlS Aluminum sulfide

57.10

6.74

-9.07

-9.07

-9.07

-9.07

-

82

SiC9H21SO3 SiC3S(-) (ITIBOC)

-317.90

22.11

36.42

11.79

7.37

7.24

-

9

PS Phosphorus monosulfide

42.20

12.11

-39.54

-39.54

-39.55

-39.55

-13.73

76

S2 Sulfur dimer

30.80

1.25

6.29

6.29

6.28

6.28

2.44

5

HS2 HS2

22.10

-1.59

-8.53

-8.52

-8.53

-8.53

4.94

76

H2S2 Hydrogen disulfide

3.71

-1.52

-2.05

-2.01

-2.04

-2.04

3.35

41

BS2 BS2

28.90

2.80

4.92

4.92

4.84

4.84

-

3

B2S2 S-B-B-S

36.10

3.28

5.56

5.70

5.49

5.49

-

3

CS2 Carbon disulfide

28.00

11.55

20.09

20.09

20.05

20.05

2.96

5

CH4S2 CH3SSH

-0.90

-1.42

3.63

-1.15

-1.36

-1.36

-1.43

83

C2H6S2 (CH3)2S=S

4.00

-1.18

8.44

-1.30

-1.72

-1.72

0.66

76

C2H6S2 1,2-Ethanedithiol

-2.30

-0.28

1.40

-1.49

-1.88

-1.88

1.39

76

C2H6S2 2,3-Dithiabutane

-5.60

-0.99

9.59

0.10

-0.37

-0.37

-5.80

15

C2H6S2 CH3SCH2SH

0.10

-0.83

8.70

2.58

2.13

2.13

-6.74

83

C2H6S2 Ethanedithiol-1,2

-2.20

-0.38

1.31

-1.58

-1.98

-1.98

1.30

5

C3H8S2 Propane-1,3-dithiol

-7.00

-0.54

2.73

-1.61

-2.25

-2.25

1.32

86

C4H10S2 (C2H5S)2

-17.80

0.04

11.54

-1.42

-2.30

-2.30

-0.78

89

C4H10S2 1,4-Butanedithiol

-12.00

-0.99

3.77

-2.12

-3.00

-3.00

0.89

76

C6H14S2 3,6-Dithiaoctane

-19.83

1.75

14.68

-1.10

-2.31

-2.31

-6.71

7

C6H14S2 Dipropyl disulfide

-28.04

0.34

14.96

-1.04

-2.46

-2.46

-0.39

7

C6H14S2 Ethyl tert-butyl disulfide

-32.80

-0.08

15.90

-4.68

-6.71

-6.71

2.26

7

C7H16S2 Isopropyl tert-butyl disulfide

-39.90

-0.26

17.41

-6.21

-8.80

-8.80

4.03

7

C8H18S2 Di-tert-butyl disulfide

-47.80

0.32

20.91

-7.22

-10.47

-10.47

5.82

7

C8H18S2 Dibutyldisulfide

-37.85

0.03

17.86

-1.23

-3.16

-3.16

-0.60

7

C12H10S2 Diphenyl disulfide

58.20

-8.42

-11.97

-7.85

-11.95

-12.42

0.34

76

C7NH15S2 Diisopropyldithiocarbamic acid

-4.28

5.08

19.50

-0.95

-4.67

-4.68

9.17

7

C7NH15S2 Dipropyldithiocarbamic acid

-3.63

-2.45

9.91

-4.96

-7.80

-7.80

3.39

7

C2N2S2 S2(CN)2

82.30

-11.07

-4.02

-3.59

-4.13

-4.13

-2.11

15

C2N2S2 Thiocyanogen

82.30

-4.91

5.39

5.82

5.28

5.28

-9.71

7

C8N2H20S2 Bis-diethylamino disulfide

-16.80

-5.44

15.27

-8.87

-14.38

-14.40

-0.97

88

C3H4S2O 1,3-Dithiolan-2-one

-30.10

0.23

-1.52

-4.33

-4.85

-4.85

0.68

76

LiC21NH26S2O2 Li(I)O2S2 (YUBVUM)

-78.70

-0.89

-12.82

-15.29

-25.74

-25.84

-

9

C6N2H12S2O3 CYS-CYS

-122.30

-10.26

-10.94

-13.63

-17.10

-17.00

-11.34

9

C12H10S2O4 Diphenyl disulfone

-115.04

35.62

38.11

43.55

37.95

37.94

110.55

7

S2F2 FSSF

-68.40

-2.21

-10.74

-10.69

-10.78

-10.78

5.87

87

S2F2 SSF2

-95.94

27.06

20.38

20.39

20.35

20.35

42.69

5

MgH2S2 Magnesium di-hydrosulfide

-26.50

-16.64

1.31

1.52

1.28

1.28

-

64

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

69.00

-25.77

3.35

-9.55

-12.28

-12.23

-

9

MgC10N2H12S2O4Mg(II)S2O4 (KIWSEO)

-156.90

10.64

10.09

10.41

4.77

4.76

-

9

MgC20N2H22S2O2Mg(II)S2N2O2 (EHUFUI)

-447.30

13.47

16.73

15.21

4.82

4.87

-

9

SiC8H10S2 SiC2S2 (GUMZUJ)

-20.80

-5.42

4.90

-1.95

-4.71

-4.72

-

9

SiC17NH17S2O4 SiO2S2N (EBUPIA)

-175.60

-14.03

-26.98

-25.08

-35.68

-35.32

-

9

Si2C4H12S2 Si2C4S2 (CADLOI)

-111.80

12.24

23.18

6.66

4.48

4.48

-

9

S3 Sulfur, trimer (open chain)

33.90

-1.85

-3.63

-3.61

-3.81

-3.81

42.65

76

HS3 HS3

25.30

-1.32

-11.87

-11.82

-11.97

-11.97

5.34

76

HS3 Hydrogen trisulfide

7.30

15.25

6.57

6.66

6.48

6.48

24.15

76

C2H6S3 2,3,4-Trithiapentane

-3.00

-3.50

6.97

-2.26

-3.08

-3.08

-6.75

76

C3H2S3 1,3-Dithiol-2-thione

60.50

-10.18

-2.59

-2.09

-2.65

-2.64

-14.74

76

C3H4S3 1,3-Dithiolan-2-thione

22.70

9.24

17.92

15.20

14.55

14.55

0.86

5

BC3H9S3 Trimethylthioborane

-36.90

-6.96

6.89

-7.03

-8.22

-8.22

-

15

BC6H15S3 Triethylthioborane

-66.70

5.66

20.71

1.69

-0.36

-0.36

-

15

C7H4S3 1,3-Benzodithiole-2-thione

57.84

1.24

7.60

9.30

7.35

7.34

0.00

7

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

60.00

0.90

-2.74

-0.91

-3.05

-3.05

0.43

7

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

29.54

0.45

10.64

5.81

3.70

3.70

-1.64

7

BC9H21S3 Tri-n-propylthioborane

-79.50

3.17

23.06

-0.46

-3.41

-3.41

-

15

BC18H15S3 Triphenylthioborane

46.30

-9.07

-13.32

-4.32

-15.45

-15.54

-

15

S4 Sulfur tetramer

32.70

16.56

10.23

10.23

10.16

10.16

11.39

3

S4 Sulfur, tetramer (open chain)

34.80

14.28

12.36

12.47

11.99

11.99

35.62

76

H2S4 Hydrogen tetrasulfide

10.57

4.49

7.75

8.01

7.41

7.41

33.57

41

SiC4H8S4 SiS4 (DANCUQ)

-58.90

4.42

17.15

11.89

10.02

10.02

-

9

S5 Sulfur, pentamer

26.10

6.85

2.56

2.57

2.24

2.24

3.96

76

H2S5 Hydrogen pentasulfide

13.84

-8.57

-8.93

-8.31

-9.20

-9.20

0.77

41

S6 Sulfur, hexamer

24.40

0.41

-2.77

-2.56

-3.82

-3.82

1.82

76

Si4C4H12S6 SiS3C (MSISUL10)

-227.00

-2.39

11.76

-2.80

-7.16

-7.17

-

9

S8 S8

24.00

-11.03

-12.46

-10.78

-13.20

-13.20

-1.54

5

Cl Chlorine, cation 3P(u)

268.00

-0.20

-2.10

-2.10

-2.10

-2.10

394.08

7

Cl Chlorine, cation

328.78

-32.13

-39.53

-39.53

-39.53

-39.53

-36.94

7

Cl Chlorine, atom

28.99

-0.20

-0.03

-0.03

-0.03

-0.03

0.00

1

Cl Chloride, anion

-55.90

-3.96

-4.33

-4.33

-4.33

-4.33

11.44

5

HCl Hydrogen chloride

-22.10

1.61

-9.90

-9.90

-9.90

-9.90

-1.82

5

LiCl Lithium chloride

-46.78

1.83

-7.08

-7.08

-7.08

-7.08

-

5

BeCl Beryllium chloride

14.51

-2.35

-11.85

-11.85

-11.85

-11.85

-

5

BCl Boron chloride

35.70

17.57

-5.11

-5.11

-5.11

-5.11

-

8

BH2Cl BH2Cl

-20.50

5.11

7.85

7.44

7.43

7.43

-

9

CCl Chloromethylidyne

111.30

-10.98

-9.92

-9.92

-9.92

-9.92

-7.13

76

CHCl Chloromethylene

80.00

-5.54

-4.06

-4.06

-4.06

-4.06

-2.72

5

CH3Cl Methyl chloride

-20.00

3.46

9.72

4.94

4.93

4.93

1.16

5

CH4Cl CH3ClH(+)

189.00

2.63

-7.33

-11.96

-11.99

-11.99

-8.27

76

C2HCl Chloroacetylene

51.10

5.85

2.26

2.32

2.25

2.25

-8.34

5

C2H3Cl Chloroethylene

8.60

-3.33

-1.37

-2.76

-2.86

-2.86

-2.63

5

C2H5Cl Chloroethane

-26.80

1.27

9.62

2.94

2.80

2.80

0.40

3

C3H5Cl 2-Chloropropene

-5.00

-2.57

3.85

-2.34

-2.68

-2.68

0.75

76

C3H7Cl 1-Chloropropane

-31.60

0.94

10.97

2.64

2.27

2.27

-0.01

76

C3H7Cl 2-Chloropropane

-34.60

-0.64

10.55

0.54

0.14

0.14

-0.55

76

C4H9Cl 1-Chloro-2-methylpropane

-38.10

1.09

14.50

3.07

2.28

2.28

-0.25

76

C4H9Cl 2-Chloro-2-methylpropane

-43.00

-2.25

12.62

-2.03

-2.81

-2.81

-2.07

7

C5H11Cl 1-Chloropentane

-41.80

1.11

14.37

2.93

2.07

2.07

0.21

76

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

-29.90

-1.38

-1.13

0.32

-1.04

-1.04

-

9

C6H5Cl Chlorobenzene

13.01

0.06

-0.30

0.66

-0.40

-0.40

1.13

7

C7H7Cl Benzyl chloride

4.50

2.13

5.21

4.96

3.35

3.35

1.26

76

C8H9Cl 1-Chloro-4-ethylbenzene

-0.90

0.59

6.94

1.45

-0.39

-0.39

2.05

76

C10H7Cl 1-Chloronaphthalene

27.50

2.38

0.79

2.89

0.23

0.23

1.74

7

C10H7Cl 2-Chloronaphthalene

32.80

-2.66

-5.13

-3.06

-5.62

-5.62

-3.77

7

CNCl Cyanogen chloride

31.60

1.35

0.45

0.45

1.47

0.43

-2.26

5

C7NH8Cl 3-Chloro-4-methylaniline

4.00

-2.88

3.50

-2.45

-4.39

-4.39

-6.28

7

LiC21N3H27Cl Li(I)N3Cl (GAJYAR)

-50.60

-11.87

19.01

-4.02

-11.78

-11.89

-

9

ClO Chlorine oxide

24.19

0.49

4.15

4.15

131.87

4.15

-8.63

7

HClO Hypochlorous acid

-17.80

-5.28

-0.01

-0.01

4897.64

-0.01

-3.13

5

LiClO Lithium hypochlorite

-3.40

-29.10

-29.97

-29.97

6894.02

-29.97

-

7

LiH2ClO LiCl.H2O

-114.80

2.83

1.42

-2.60

-2.70

-2.70

-

9

BClO BOCl

-75.00

-17.66

-15.97

-15.97

-14.72

-15.99

-

8

CClO Carbonyl chloride (COCl)

-15.00

-1.80

-6.99

-6.99

-2.93

-7.00

-14.38

76

C2H3ClO Acetyl chloride

-58.00

-0.45

4.57

-0.14

8.16

-0.33

1.14

76

C6H5ClO 3-Chlorophenol

-36.60

4.67

3.59

4.85

3.54

3.54

4.84

76

C6H5ClO 4-Chlorophenol

-34.80

3.42

2.79

4.05

2.75

2.75

3.14

76

C7H5ClO 2-Chlorobenzaldehyde

-15.10

-0.42

1.04

2.48

0.86

0.86

-2.20

76

C7H5ClO Benzoyl chloride

-26.10

3.24

3.29

4.62

11.53

3.10

1.42

15

NClO Nitrosyl chloride

12.36

5.30

8.39

8.39

19475.04

8.38

-15.38

5

ClO2 Chlorine dioxide

25.00

16.69

14.27

14.27

32448.10

14.26

19.15

5

C2H3ClO2 Chloroacetic acid

-104.00

1.58

4.12

2.98

3.38

2.65

0.97

76

BC2H6ClO2 Dimethoxychloroborane

-178.20

5.17

10.97

2.65

14.70

1.80

-

3

C7H5ClO2 2-Chlorobenzoic acid

-77.70

4.47

3.74

5.38

5.44

3.53

5.35

76

C7H5ClO2 3-Chlorobenzoic acid

-81.70

7.29

6.47

8.22

6.44

6.44

5.81

76

C7H5ClO2 4-Chlorobenzoic acid

-81.50

6.36

5.28

7.03

5.26

5.26

5.18

76

NClO2 Nitryl chloride

2.90

3.79

-0.27

-0.27

12875.25

-0.29

-8.36

5

ClO3 O3Cl

43.10

15.74

-3.77

-3.77

79193.89

-3.79

41.45

76

B3H2ClO3 B3O3H2Cl

-313.80

-9.90

-15.05

-14.44

-7.56

-15.36

-

8

ClO4 O4Cl(-)

-81.00

-1.73

8.16

8.17

84745.65

8.14

83.47

76

HClO4 HOClO3

1.20

6.80

14.91

15.14

83029.60

15.04

15.64

76

LiC8H20ClO4 Li(I)O4Cl (CEJQIR)

-264.70

8.83

19.37

1.22

-3.75

-4.19

-

9

LiH10ClO5 Li(+)(H2O)5.Cl

-366.80

-26.00

-4.23

-15.62

-17.86

-22.01

-

9

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

-278.30

10.90

37.49

21.05

84733.25

14.55

-

9

ClF Chlorine fluoride

-12.10

-8.03

-4.64

-4.64

-4.64

-4.64

-2.09

5

HClF Hydrogen chloride fluoride, anion

-142.00

7.79

0.79

0.79

0.77

0.77

10.32

73

Li2ClF Lithium chloride fluoride

-180.00

-0.52

-4.50

-4.49

-4.52

-4.52

-

7

CH2ClF Fluorochloromethane

-62.60

4.60

3.05

1.80

1.78

1.78

1.71

5

ClOF OFCl

12.90

-4.35

3.66

3.67

14293.31

3.66

7.79

76

CClOF Carbonyl fluoride chloride

-102.00

8.51

6.81

6.82

13.53

6.79

10.05

5

ClO2F O2FCl

-8.00

34.64

17.00

17.05

54552.02

17.00

22.42

76

ClO2F FClO2(-)

-60.90

-9.46

-18.02

-17.87

34206.28

-18.00

1.65

76

ClO3F Perchloryl fluoride

-5.12

28.67

30.38

30.39

76617.64

30.35

30.89

5

ClF2 ClF2

-25.00

13.93

15.99

16.07

15.99

15.99

19.59

76

BClF2 Chlorodifluorborane

-211.60

-1.59

-1.70

-1.69

-1.73

-1.73

-

7

CHClF2 Difluorochloromethane

-115.60

4.36

0.74

0.75

0.73

0.73

2.51

15

NClF2 NClF2

4.40

-2.69

-4.98

-4.98

29203.87

-5.00

-13.58

76

ClF3 Chlorine trifluoride

-38.00

6.85

7.03

7.09

7.01

7.01

1.12

5

CClF3 Trifluorochloromethane

-169.20

0.56

-2.46

-2.45

-2.49

-2.49

0.30

5

C2ClF3 Chlorotrifluoroethene

-132.70

4.97

2.10

2.29

2.01

2.01

6.21

76

ClF5 Chlorine pentafluoride

-54.00

-5.39

-13.24

-13.09

-13.30

-13.30

6.15

5

C2ClF5 Chloropentafluoroethane

-266.30

-1.90

-4.18

-3.74

-4.30

-4.30

0.57

7

C6ClF5 Chloropentafluorobenzene

-193.50

-8.28

-11.38

-10.04

-11.76

-11.76

-1.80

7

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

-810.68

4.50

-0.12

4.24

-0.98

-1.16

14.81

7

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

-810.70

6.56

-0.50

3.93

-1.09

-1.60

15.15

7

NaCl Sodium chloride, cation

165.20

15.43

-13.39

-13.39

-13.39

-13.39

-

3

NaCl Sodium chloride

-43.36

7.38

-6.04

-6.04

-6.04

-6.04

-

7

Na2Cl Disodium chloride, cation

60.20

14.36

-10.98

-10.87

-10.87

-10.87

-

63

MgCl Magnesium chloride

-10.30

38.08

-3.99

-3.99

-3.99

-3.99

-

5

MgHCl Magnesium hydride chloride

-29.90

-7.13

3.27

3.33

3.27

3.27

-

64

MgClF Magnesium chloride fluoride

-138.10

24.54

22.21

22.28

22.19

22.19

-

64

AlCl Aluminum chloride, cation

206.00

14.77

-11.16

-11.16

-11.16

-11.16

-

5

AlCl Aluminum chloride

-12.30

3.51

-13.02

-13.02

-13.02

-13.02

-

5

AlClO Aluminum chloride oxide

-83.20

6.76

6.27

6.39

6.26

6.24

-

5

AlClF Aluminum chloride fluoride, cation

66.00

13.15

-1.72

-1.62

-1.76

-1.76

-

5

AlClF AlClF

-117.00

12.15

11.78

11.82

11.74

11.74

-

5

AlClF2 Aluminum chloride difluoride

-238.80

-7.59

-3.93

-3.80

-4.00

-4.00

-

5

SiCl Silicon chloride

45.30

1.28

-1.50

-1.50

-1.50

-1.50

-

3

SiH3Cl Chlorosilane

-32.40

3.22

1.29

1.16

1.11

1.11

-

74

SiC2H7Cl Chlorodimethylsilane

-69.90

5.53

12.31

3.38

2.69

2.69

-

70

SiC3H9Cl Chlorotrimethylsilane

-84.60

5.99

18.64

5.65

4.46

4.45

-

15

SiC3H9Cl SiC3Cl (GUHHAS)

-88.20

9.60

22.25

9.25

8.06

8.05

-

9

SiClF4 SiF4Cl, anion

-465.30

-3.75

-6.25

-6.02

-6.31

-6.31

-

73

PCl Phosphorus chloride

25.60

22.26

5.16

5.16

5.16

5.16

-12.87

76

PClO Phosphorus monoxide monochloride

-64.70

8.07

6.12

6.13

7.42

6.10

-5.19

76

SCl SCl

41.80

-12.80

-14.09

-14.09

-14.09

-14.09

-25.23

76

CH3SCl CH3SCl

-10.10

2.65

8.66

3.84

3.71

3.71

-10.72

9

C6H5SCl C6H5SCl

25.30

-3.91

-4.25

-2.81

-4.47

-4.47

-11.95

76

SClO SOCl

-17.40

-7.67

-11.27

-11.26

-10.48

-11.30

-19.02

76

HSClO3 HOSO2Cl

-133.00

1.35

5.98

6.21

11.20

6.01

-1.02

76

SClF5 SF5Cl

-248.30

5.36

-7.29

-7.03

-7.40

-7.40

18.36

76

Cl2 Chlorine

0.00

4.93

-0.42

-0.42

-0.42

-0.42

-7.28

2

HCl2 Hydrogen dichloride, anion

-100.20

-5.15

-20.52

-20.52

-20.57

-20.57

-7.54

7

Li2Cl2 Lithium chloride, dimer

-141.90

5.89

-10.49

-10.46

-10.64

-10.65

-

3

BeCl2 Beryllium dichloride

-86.10

23.09

-3.70

-3.65

-3.90

-3.90

-

5

BHCl2 BHCl2

-64.40

10.55

9.13

9.14

9.09

9.09

-

9

BHCl2 Dichloroborane (1)

-59.30

5.45

4.03

4.04

3.99

3.99

-

7

CCl2 Dichloromethylene

57.00

-13.81

-12.77

-12.77

-12.80

-12.80

-4.21

5

CHCl2 CHCl2(+)

212.00

9.98

-1.05

-1.04

-1.08

-1.08

3.36

76

CH2Cl2 Dichloromethane

-22.96

4.75

6.48

5.09

5.04

5.04

1.78

15

C2Cl2 Dichloroacetylene

51.00

6.61

-0.20

-0.06

-0.27

-0.27

-11.77

7

C2H2Cl2 1,1-Dichloroethylene

0.60

-0.44

-0.70

-1.92

-2.14

-2.14

0.71

76

C2H2Cl2 cis-Dichloroethylene

1.00

-0.75

-0.22

-0.08

-0.33

-0.33

-0.38

5

C2H2Cl2 trans-1,2-Dichloroethylene

1.10

-1.28

-2.78

-2.50

-2.77

-2.77

-1.73

76

C2H2Cl2 trans-Dichloroethylene

1.20

-1.38

-2.88

-2.60

-2.87

-2.87

-1.83

5

C2H4Cl2 1,1-Dichloroethane

-30.50

-1.06

4.38

-0.48

-0.74

-0.74

-1.15

76

C2H4Cl2 trans-1,2-Dichloroethane

-30.30

0.38

3.51

0.68

0.38

0.38

-3.37

76

C3H6Cl2 1,2-Dichloropropane

-38.90

-1.51

5.48

-0.59

-1.27

-1.27

-3.72

76

C6H4Cl2 1,2-Dichlorobenzene

7.89

-2.03

-1.52

-0.31

-1.76

-1.76

0.25

7

C6H4Cl2 1,3-Dichlorobenzene

6.72

-2.31

-3.93

-2.58

-4.02

-4.02

-0.41

7

C6H4Cl2 1,4-Dichlorobenzene

5.88

-1.54

-3.07

-1.72

-3.14

-3.15

0.19

7

BeC4N2H6Cl2 Be(II)Cl2N2 (MECYBC)

-69.80

-1.44

-3.89

-12.08

-12.28

-13.82

-

9

BeC8N2H22Cl2 Be(II)Cl2N2 (VALHAS)

-174.30

-2.83

31.51

7.22

2.90

1.98

-

9

Cl2O Chlorine monoxide

21.00

-16.11

-12.47

-12.47

9742.08

-12.49

-11.89

7

CCl2O Carbonyl chloride

-52.60

4.74

2.14

2.14

16.62

2.09

2.60

5

BeC4H10Cl2O Be(II)Cl2 (ETBECL)

-176.50

7.98

14.33

3.10

3.43

1.01

-

9

Cl2O2 Cl2O2

29.70

-15.04

-13.76

-13.68

7999.33

-13.99

-10.88

76

C2Cl2O2 Oxalyl chloride

-80.25

4.26

3.71

3.96

21.32

3.57

1.71

7

BeC8H20Cl2O2 Be(II)Cl2O2 (ETBECL01)

-253.10

-7.27

25.08

3.83

2.79

-1.25

-

9

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

-40.20

4.71

11.26

5.78

12.91

4.34

7.46

7

B3HCl2O3 B3O3HCl2

-353.40

-6.69

-10.99

-10.19

6.97

-11.61

-

9

Cl2O7 Chlorine heptoxide

65.00

-4.42

11.54

12.48

********

11.31

518.52

3

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

8.60

-8.38

-5.62

-2.01

13.68

-6.40

-6.86

7

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

-17.60

3.46

6.13

9.05

23.45

4.12

5.55

7

BCl2F Dichlorofluorborane

-154.00

0.43

0.99

0.99

0.91

0.91

-

7

CHCl2F Fluorodichloromethane

-67.70

2.41

0.58

0.59

0.54

0.54

3.36

56

CCl2F2 Difluorodichloromethane

-117.50

-2.64

-4.37

-4.36

-4.44

-4.44

3.69

5

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

-223.90

1.70

-0.42

0.13

-0.74

-0.74

13.40

7

Na2Cl2 Sodium chloride, dimer

-135.34

14.02

22.62

22.77

22.50

22.49

-

7

MgCl2 Magnesium dichloride

-93.80

11.54

3.67

3.81

3.63

3.63

-

5

MgC8H20Cl2O6 Mg(II)O4Cl2 (CEXWUX10)

-481.00

-7.51

22.03

-0.69

0.10

-11.42

-

9

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

-247.90

-15.63

14.55

1.65

-8.19

-10.07

-

9

AlCl2 AlCl2, cation

115.00

-6.34

-3.38

-3.25

-3.53

-3.53

-

5

AlCl2 Aluminum dichloride

-67.00

6.92

23.89

24.04

23.83

23.83

-

5

AlCl2 Aluminum dichloride, anion

-115.00

-5.78

-14.65

-14.62

-14.80

-14.80

-

5

AlCl2F Aluminum dichloride fluoride

-189.00

-3.65

-2.70

-2.56

-2.98

-2.98

-

5

SiCl2 Silicon dichloride

-40.60

21.34

1.28

1.43

1.16

1.16

-

74

SiH2Cl2 Dichlorosilane

-75.30

7.81

3.22

3.29

3.06

3.06

-

74

SiCH4Cl2 Dichloromethylsilane

-96.00

9.35

9.09

4.79

4.19

4.19

-

15

SiC2H6Cl2 Dichlorodimethylsilane

-109.50

6.19

12.45

3.33

2.26

2.26

-

23

PCl2 Phosphorus dichloride

-21.30

4.74

-7.35

-7.35

-7.42

-7.42

-19.98

76

C2PH5Cl2 PCl2(C2H5)

-66.00

11.77

4.04

-2.41

-3.09

-3.09

-9.22

76

PCl2O OPCl2

-70.90

-4.68

-4.87

-4.84

-3.76

-5.02

-29.29

76

CPH3Cl2O Methylphosphonic dichloride

-133.10

13.57

19.58

14.96

16.03

14.39

7.82

15

CPH3Cl2O Methylphosphonodichloride

-124.10

3.27

10.04

5.59

6.69

5.05

-1.15

80

C2PH5Cl2O Ethylphosphonic dichloride

-136.40

11.77

19.56

13.37

14.09

12.39

9.72

15

SCl2 Sulfur dichloride

-4.20

2.59

2.31

2.31

2.22

2.21

-18.13

5

SCl2O Thionyl chloride

-50.80

4.93

4.16

4.19

6.21

4.06

-13.04

41

SCl2O2 Sulfuryl chloride

-86.20

2.89

4.70

4.74

11.06

4.56

7.09

5

S2Cl2 ClSSCl

-4.00

-0.76

2.26

2.41

1.98

1.99

-14.37

5

Cl3 Cl3(-)

-72.50

-5.72

-19.92

-19.78

-19.97

-19.97

-55.79

76

Li3Cl3 Lithium chloride, trimer

-227.40

9.74

-15.27

-14.48

-15.29

-15.29

-

9

BCl3 Boron trichloride

-96.40

2.95

4.29

4.30

4.15

4.15

-

8

CHCl3 Chloroform

-24.66

4.74

3.68

3.69

3.59

3.59

2.74

56

C2HCl3 Trichloroethylene

-2.00

-1.60

-3.39

-3.10

-3.55

-3.55

-1.59

5

C2H3Cl3 1,1,1-Trichloroethane

-35.50

-0.81

3.25

-1.35

-1.75

-1.75

1.69

15

C2H3Cl3 1,2,2-Trichloroethane

-35.42

1.71

3.71

2.59

1.99

1.87

-0.55

7

C6H3Cl3 1,2,3-Trichlorobenzene

1.97

-2.79

-1.62

-0.14

-2.02

-2.02

0.56

7

C6H3Cl3 1,2,4-Trichlorobenzene

1.16

-3.21

-4.07

-2.47

-4.31

-4.31

-0.35

7

C6H3Cl3 1,3,5-Trichlorobenzene

-0.61

-2.68

-5.74

-3.99

-5.83

-5.83

-0.02

7

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

-223.10

3.98

15.82

7.52

6.23

5.66

-

9

B3N3H3Cl3 B3N3Cl3H3

-237.70

-1.91

-3.76

-2.10

2.13

-4.56

-

8

C2HCl3O Trichloroacetaldehyde

-47.00

-1.01

0.15

0.54

0.71

0.04

-2.98

76

B3Cl3O3 B3O3Cl3

-390.10

-5.96

-9.31

-8.31

12.62

-10.26

-

8

CCl3F Fluorotrichloromethane

-69.00

-1.89

-2.78

-2.77

-2.89

-2.89

5.51

5

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

-173.70

-1.21

-1.14

-0.52

-1.56

-1.56

12.52

7

AlCl3 Aluminum trichloride

-139.72

-1.97

-0.35

-0.22

-0.96

-0.96

-

5

AlC3NH9Cl3 Al(III)Cl3N (CMAMAL01)

-189.10

19.29

13.73

1.09

-1.76

-1.83

-

9

SiCl3 Trichlorosilyl

-76.00

-13.92

-4.00

-3.91

-4.53

-4.53

-

68

SiHCl3 Trichlorosilane

-119.30

15.14

6.58

6.71

6.26

6.25

-

74

SiCH3Cl3 Trichloromethylsilane

-131.20

8.21

6.15

1.73

0.84

0.83

-

23

PCl3 Phosphorus trichloride (+)

161.30

-9.79

-17.02

-16.99

-17.31

-17.31

-15.19

76

PCl3 Phosphorus trichloride

-69.00

5.40

-5.62

-5.60

-5.83

-5.83

-13.85

5

PCl3O Phosphorus oxychloride

-132.80

3.04

10.92

10.97

12.85

10.64

10.17

3

SCl3 Sulfur trichloride

8.80

-17.84

-22.65

-22.58

-23.13

-23.13

-63.57

76

SCl3O SOCl3

-47.50

2.23

-2.35

-2.27

-0.32

-2.79

-33.12

76

PSCl3 Phosphorus thiochloride

-69.50

1.08

-11.27

-11.20

-11.78

-11.78

13.12

76

B2Cl4 B2Cl4

-117.10

7.49

9.33

9.64

8.75

8.75

-

8

CCl4 Carbon tetrachloride

-22.90

1.43

-0.47

-0.46

-0.65

-0.65

2.42

5

C2Cl4 Tetrachloroethylene

-2.70

-3.76

-5.75

-5.43

-6.12

-6.13

-3.88

15

C2H2Cl4 1,1,2,2-Tetrachloroethane

-37.20

1.13

2.30

2.85

2.08

2.07

-0.29

7

C2H2Cl4 1,2,2,2-Tetrachloroethane

-32.42

-4.43

-1.30

-2.33

-3.09

-3.10

-3.01

7

C6H2Cl4 1,2,3,4-Tetrachlorobenzene

-6.07

-0.86

0.88

2.63

0.32

0.32

3.33

7

C6H2Cl4 1,2,3,5-Tetrachlorobenzene

-8.34

0.32

-0.04

1.84

-0.45

-0.45

4.20

7

C6H2Cl4 1,2,4,5-Tetrachlorobenzene

-7.80

-0.15

-0.42

1.46

-0.82

-0.82

3.64

7

C2Cl4O2 Trichloroacetyl chloride

-60.50

-11.76

-9.49

-8.71

4022.51

-9.88

-4.91

7

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

-44.40

-6.62

-7.60

-5.71

-4.16

-8.27

-6.96

76

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

-234.80

3.10

-2.56

-1.83

-3.59

-3.59

-

9

Mg2Cl4 Magnesium dichloride, dimer

-228.10

15.26

6.08

6.82

5.78

5.77

-

5

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

-275.10

4.03

4.87

5.07

3.78

3.78

-

9

Al2C2H6Cl4 Al(III)CCl3 (MALCLD)

-237.90

-3.17

1.09

-6.53

-9.18

-9.19

-

9

Al2C4N2H12Cl4 Al(III)Cl2N2 (MADALC10)

-281.00

52.36

14.69

0.24

-4.94

-4.97

-

9

SiCl4 Silicon tetrachloride

-158.40

17.44

8.23

8.30

7.58

7.58

-

5

SiC10N2H10Cl4 SiCl4N2 (JEPCOW)

-93.40

-39.60

-27.55

-22.69

-26.37

-28.43

-

9

Si2CNH5Cl4 Si2Cl6H2N (GILQEX)

-184.00

0.34

-4.48

-7.07

-8.75

-8.93

-

9

PCl4 Phosphorus tetrachloride

-55.90

-3.65

-20.81

-20.70

-21.60

-21.61

-60.77

76

SCl4 Sulfur tetrachloride

-0.70

-7.21

-13.07

-12.95

-13.95

-13.96

-73.85

76

SCl4O SOCl4

-55.70

27.26

27.70

27.96

34.80

27.21

-32.53

76

C2HCl5 Pentachloroethane

-33.90

-4.47

-0.36

0.15

-0.95

-0.96

-1.82

76

C6HCl5 Pentachlorobenzene

-9.56

-2.96

-0.78

1.25

-1.52

-1.52

2.07

7

C6HCl5O Pentachlorophenol

-53.80

-0.28

1.64

3.88

2.78

0.78

1.88

76

SiCl5 Silicon pentachloride, anion

-237.20

-6.66

-8.38

-8.06

-9.34

-9.35

-

73

PCl5 Phosphorus pentachloride

-86.10

21.53

-4.72

-4.46

-5.54

-5.55

0.01

5

SCl5 Sulfur pentachloride

-8.60

7.32

1.19

1.52

0.23

0.23

-75.78

76

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

-357.20

11.33

-0.86

-0.08

-1.98

-1.99

-

9

C2Cl6 Hexachloroethane

-34.50

-5.94

0.87

1.38

-0.07

-0.07

0.00

15

C6Cl6 Hexachlorobenzene

-8.60

-8.21

-3.63

-1.42

-4.69

-4.69

-2.09

15

C6H6Cl6 gamma Hexachlorocyclohexane

-70.70

-5.22

-0.09

3.46

-0.24

-0.25

-5.79

7

Al2Cl6 Aluminum trichloride dimer

-309.70

-13.14

-1.00

0.06

-2.62

-2.62

-

5

Si2Cl6 Hexachlorodisilane

-243.50

18.62

14.46

15.58

12.74

12.72

-

75

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

-175.90

-12.17

5.58

8.58

6.59

4.93

-47.11

76

SCl6 Sulfur hexachloride

21.90

-15.87

-5.77

-5.28

-6.52

-6.52

1.73

87

Si2C2Cl8 Si2Cl6C2 (FAZKUM)

-222.60

-24.69

-9.21

-6.80

-11.24

-11.25

-

9

K Potassium, cation

121.40

12.74

-12.32

-12.32

-12.32

-12.32

-

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

0.08

0.08

0.08

-

7

KCN Potassium cyanide

19.00

4.25

11.64

11.72

11.72

11.72

-

7

KHO Potassium hydroxide

-55.60

4.31

9.28

9.28

9.28

9.28

-

5

KH3O2 KOH.H2O

-99.90

-22.91

-12.24

-16.67

-22.20

-16.11

-

9

KH4O2 K(+)(H2O)2

-17.10

7.24

11.50

3.04

3.03

3.03

-

9

KBO2 KBO2

-161.10

12.80

1.92

1.97

1.96

1.96

-

5

KH5O3 KOH.2H2O

-156.20

-30.59

-8.70

-15.67

-20.82

-15.52

-

9

KH6O3 K(+)(H2O)3

-80.20

0.81

20.03

7.37

7.31

7.31

-

9

KH8O4 K(+)(H2O)4

-140.70

-6.50

26.60

9.84

9.73

9.73

-

9

KH10O5 K(+)(H2O)5

-198.20

-15.33

25.18

4.84

4.17

4.31

-

9

KCH5O5 KHCO3.2H2O

-296.30

-5.02

-4.75

-9.90

-18.15

-13.68

-

9

KNH4O5 KNO3.2H2O

-199.30

1.70

-5.26

-6.36

-5.02

-4.40

-

9

KH11O6 K(+)(H2O)5.OH

-370.80

-41.00

8.84

0.38

-24.64

-17.18

-

9

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

-256.10

-29.04

16.30

-6.50

-7.11

-14.76

-

9

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

-187.20

23.37

23.95

10.41

6.12

6.12

-

9

KC16NH28O6 K(I)O6N (YAKWOX)

-240.50

-5.93

-2.37

-8.89

-18.78

-19.81

-

9

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

-175.10

8.47

19.85

-0.55

-10.18

-10.21

-

9

KC20H31O7 K(I)O7 (LEGXOK)

-289.70

0.74

-11.29

-18.78

-32.55

-32.62

-

9

KF Potassium fluoride

-78.10

5.63

3.24

3.24

3.24

3.24

-

5

KH10O5F K(+)(H2O)5.F

-397.90

-14.56

17.46

7.94

0.04

-4.58

-

9

KBeF3 Potassium trifluoroberyllate

-331.00

-2.95

-0.11

-0.01

-0.05

-0.05

-

3

KHSO4 KHSO4 (corrected for PW91D error in H2SO4)

-208.40

0.68

-11.56

-11.02

-11.14

-11.14

-

9

KC17N3H32SO5 K(I)O5N3 (POZTCK)

-201.80

-0.15

0.54

-13.84

-26.01

-26.06

-

9

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

-331.00

-13.84

-5.57

-7.67

-11.13

-15.66

-

9

KC16H33SO6 K(I)O6S (RUXVAH)

-299.50

6.14

26.11

7.16

0.03

-1.46

-

9

KCl Potassium chloride

-51.18

7.85

-2.17

-2.17

-2.17

-2.17

-

3

KH10ClO5 K(+)(H2O)5.Cl

-361.90

-31.89

8.39

-4.57

-4.27

-12.23

-

9

K2 Potassium, dimer

29.57

-3.55

-414.68

-414.68

-414.68

-414.68

-

3

K2F2 Potassium fluoride, dimer

-206.20

1.99

4.86

4.91

4.85

4.85

-

7

K2S Potassium sulfide

-9.90

-5.14

-3.47

-3.38

-3.38

-3.38

-

9

K2SO4 Potassium sulfate

-261.50

33.33

8.62

9.08

9.03

9.03

-

56

K2Cl2 Potassium chloride, dimer

-147.60

14.73

1.95

2.08

1.93

1.93

-

7

Ca Calcium, dication

460.30

22.59

-53.01

-53.01

-53.01

-53.01

-

3

Ca Calcium, cation

185.10

-13.61

-26.18

-26.18

-26.18

-26.18

-

3

Ca Calcium, atom

42.60

-23.70

-26.97

-26.97

-26.97

-26.97

-

1

CaH Calcium hydride

54.70

17.21

5.16

5.16

5.16

5.16

-

3

CaC6N6H24 Calcium trisethylenediamine

204.60

41.24

35.39

12.03

6.60

6.57

-

9

CaO Calcium oxide

10.50

21.09

15.59

15.59

15.59

15.59

-

90

CaHO Calcium monohydroxide

-46.30

-3.42

-7.69

-7.68

-7.68

-7.68

-

7

CaH2O2 Calcium hydroxide

-146.00

-0.36

12.43

12.49

12.44

12.44

-

7

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

-95.70

-16.61

11.15

4.28

-4.31

-4.39

-

9

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

-102.80

-18.91

9.37

1.19

-8.92

-10.45

-

9

CaC8H10O4 Ca(II)O2 (TASFOI)

-253.40

-31.84

-5.52

-14.30

-15.56

-15.56

-

9

CaH10O6 Ca(OH)2.(H2O)4

-403.60

-23.11

2.83

-9.00

-23.61

-15.16

-

9

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

-279.10

-13.59

8.65

-7.23

-15.68

-8.70

-

9

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

-77.40

-12.58

11.91

-9.59

-11.98

-11.99

-

9

CaC10H18O6 Ca(II)O6 (BOLTIF)

-403.00

-54.35

10.09

-12.80

-17.56

-16.65

-

9

CaC10N2H12O8 Ca(++)(Edta)

-479.30

-40.73

-5.19

-6.74

-13.79

-13.81

-

9

CaC10N4H14O8 Ca(II)O6N2 (LINYAI)

-412.00

-40.66

-0.63

-7.45

-16.24

-16.85

-

9

CaC4N2H12O10 Ca(II)O8 (GEBPAE)

-611.40

-33.65

14.70

11.19

4.03

6.20

-

9

CaC6H3O12 Calcium hydrogen trisoxalate

-697.20

-30.03

21.26

24.59

20.69

21.22

-

9

CaC16N2H32O12 Ca(II)O10 (DUJJOH)

-477.10

-29.80

10.19

-3.69

-19.26

-19.34

-

9

CaF Calcium monofluoride

-65.00

1.19

-1.44

-1.44

-1.44

-1.44

-

3

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

-306.60

0.26

36.58

18.29

17.12

16.95

-

9

CaF2 Calcium difluoride

-186.80

18.13

30.63

30.65

30.62

30.62

-

3

CaS Calcium sulfide

29.50

-28.82

0.05

0.05

0.05

0.05

-

7

CaH4S2 Ca(++)(H2S)2

386.50

-20.75

-0.08

-0.83

-0.84

-0.85

-

9

CaC22N6H18S2O Ca(II)N6O (BUKZUC)

25.10

6.54

-0.67

8.65

-6.27

-9.31

-

9

CaCl Calcium monochloride

-23.40

3.43

-16.42

-16.42

-16.42

-16.42

-

3

CaHClO Calcium hydroxide fluoride

-129.00

10.76

8.99

9.05

8.99

8.99

-

90

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

-264.60

-9.71

12.29

-5.11

-1.98

-6.67

-

9

CaCl2 Calcium dichloride

-112.70

27.32

8.71

8.78

8.70

8.70

-

3

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

-377.70

5.07

3.55

-2.73

14.29

-4.15

-

9

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

-571.60

-116.46

-13.17

-16.41

7.01

-30.79

-

9

Zn Zinc, dication

665.10

-11.79

-2.66

-2.66

-2.66

-2.66

-

3

Zn Zinc, cation

247.80

20.40

-1.40

-1.40

-1.40

-1.40

-

4

Zn Zinc, atom

31.17

-3.14

-0.67

-0.67

-0.67

-0.67

-

1

ZnH Zinc hydride

54.40

-23.16

-14.65

-14.65

-14.65

-14.65

-

1

ZnCH3 Methyl zinc, cation

215.10

-17.15

3.94

-0.98

-0.98

-0.98

-

3

ZnC2H5 Ethyl zinc

37.70

10.27

2.40

-4.23

-4.26

-4.26

-

7

ZnC2H6 Dimethyl zinc

12.67

-0.89

13.42

2.52

2.37

2.37

-

3

ZnC4H10 Diethyl zinc

13.30

-7.83

9.46

-4.27

-4.57

-4.57

-

7

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

109.30

-17.44

19.20

1.67

0.27

0.27

-

9

ZnC6H14 Di-n-propyl zinc

-2.90

-1.71

17.98

1.30

0.72

0.72

-

15

ZnC8H18 Di-n-butyl zinc

-11.90

-3.49

20.00

0.23

-0.81

-0.81

-

15

ZnC10H22 Di-t-butyl zinc

-28.85

-1.00

34.83

2.77

0.57

0.57

-

7

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

293.80

-0.77

35.50

4.29

2.13

2.12

-

9

ZnC6N6H24 Zn(II)(En)3

266.50

5.04

27.05

6.35

-0.12

-0.12

-

9

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

270.10

1.18

23.10

2.52

-3.92

-3.93

-

9

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

255.60

2.51

13.18

-7.36

-17.37

-17.37

-

9

ZnC16N5H11O4 ZnN3O2

-76.00

0.78

0.26

8.20

-3.97

0.83

-

9

ZnC10H16O5 Zn(II)O5 (ACACZM01)

-262.10

-1.21

2.56

-14.90

-21.43

-21.88

-

9

ZnH10O6 Zn(OH)2.(H2O)4

-329.10

-16.27

3.65

-5.55

-16.28

-16.07

-

9

ZnH11O6 Zn(II)(H2O)5.OH

-196.20

-6.65

11.32

-5.81

-11.84

-11.75

-

9

ZnH12O6 Zn(II)(H2O)6

22.80

11.53

21.90

2.85

1.21

0.40

-

9

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

25.20

8.76

19.48

1.05

-1.62

-1.43

-

9

ZnC4H10O6 Zn(II)O6 (ZNAQAC02)

-333.70

0.68

1.79

-7.64

-16.74

-13.88

-

9

ZnC10N2H12O8 Zinc(II) (EDTA)

-408.30

13.45

-7.35

-22.92

-27.90

-15.74

-

9

ZnC6H3O12 H3Zn(Ox)3

-618.90

45.38

29.16

37.21

33.30

32.49

-

9

ZnSi2C8H22 Zn(CH2SiMe3)2

-79.00

0.15

28.24

0.93

-1.87

-1.88

-

7

ZnSi4C12N2H36 Zn[N(SiMe3)2]2

-212.00

0.05

44.28

-0.94

-7.57

-7.58

-

7

ZnS Zinc sulfide

48.30

2.67

11.06

11.06

11.06

11.06

-

82

ZnC4N2H12S2 Zn(II)S2N2 (XUSTAG)

-35.50

6.16

8.49

-1.24

-3.45

-3.47

-

9

ZnC4N2H6S2O5 Zn(II)O3S2 (GAYZIP)

-241.10

26.39

13.57

9.22

5.80

6.36

-

9

ZnC3H9S3 [Zn(CH3S)3](-)

-87.30

7.11

19.41

6.65

4.92

4.92

-

9

ZnC4H12S4 [Zn(CH3S)4](=)

-52.70

-2.11

11.41

-4.20

-7.68

-7.69

-

9

ZnC12H22S4O2 Zn(II)S4O2 (TEDVIH)

-103.20

17.27

6.38

-3.37

-11.47

-11.49

-

9

ZnC6NH14ClO3 Zn(II)O3NCl (CEAMZN)

-171.20

0.83

2.39

-2.41

-6.34

-6.37

-

9

ZnCl2 Zinc dichloride, cation

207.70

3.30

-158.66

-158.61

-158.86

-158.87

-

3

ZnCl2 Zinc dichloride

-63.60

14.97

11.93

12.08

11.82

11.82

-

3

ZnC4N2H6Cl2 Zn(II)N2Cl2 (ZNACET)

-36.70

-18.65

-11.20

-19.20

-20.98

-21.03

-

9

ZnC5N2H14Cl2 Zn(II)N2Cl2 (CAHGEX)

-118.90

7.07

20.60

4.89

0.93

0.92

-

9

ZnH4Cl2O2 Zn(II)O2Cl2 (DUCNEU)

-191.50

8.12

3.84

-2.39

-2.65

-3.35

-

9

ZnC4N3H9SCl2 Zn(II)SNCl2 (CATSZN)

-53.10

5.87

10.51

1.50

-2.34

-2.35

-

9

ZnC2N4H8S2Cl2 Zn(II)S2Cl2 (CLSTUZ)

-90.70

7.82

15.71

10.67

6.85

6.61

-

9

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

-184.80

10.77

-3.50

-2.76

-4.51

-4.51

-

9

Zn2C12N4H24S8 Zn2[S2C-NMe2]4

-45.70

51.52

66.74

39.52

30.15

29.09

-

9

Ga Gallium, trication

1390.20

-3.88

-6.05

-6.05

-6.05

-6.05

-

3

Ga Gallium, dication

680.50

-4.74

-2.00

-2.00

-2.00

-2.00

-

3

Ga Gallium, cation

202.17

-25.08

1.71

1.71

1.71

1.71

-

7

Ga Gallium, atom

65.40

-4.60

-5.94

-5.94

-5.94

-5.94

-

1

Ga Gallium, anion

57.00

17.37

2.61

2.61

2.61

2.61

-

5

GaH Gallium hydride

52.70

-9.03

-5.94

-5.94

-5.94

-5.94

-

3

GaC3H9 Trimethyl gallium

-8.60

-4.51

19.21

4.40

3.71

3.71

-

7

GaC6H15 Triethylgallium

-14.70

-9.30

10.43

-9.24

-10.75

-10.75

-

33

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

126.50

16.86

35.98

4.19

0.26

0.25

-

9

GaC12H27 Tributylgallium

-53.00

-0.70

29.57

1.02

-1.72

-1.72

-

33

GaO Gallium oxide

16.80

17.57

-0.39

-0.39

-0.39

-0.39

-

9

GaHO Gallium hydroxide

-27.40

-23.79

-22.57

-22.57

-22.57

-22.57

-

3

GaC9H11O2 Ga(III)O2C2 (BEZHAP)

-83.40

11.09

20.34

12.73

10.00

10.00

-

9

GaH3O3 Ga(OH)3

-157.00

12.29

21.37

21.79

21.41

21.41

-

9

GaC3H9O3 Trimethoxy gallium

-144.60

20.56

21.07

8.47

7.47

7.47

-

9

GaC15H21O6 Ga(III)O6 (ACACGA)

-326.10

-7.94

9.57

-12.64

-19.44

-19.45

-

9

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

-160.70

-5.21

-23.99

-17.43

-23.69

-23.69

-

9

GaC10N2H12O8 Gallium (III) EDTA

-442.90

17.39

-3.37

-5.14

-12.53

-12.54

-

9

GaC10N2H15O9 Ga(III)(EDTA) (EDTAGA01)

-430.00

4.71

-0.32

-4.96

-13.04

-12.83

-

9

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

-546.10

14.76

-8.60

-5.01

-8.38

-8.38

-

9

GaF Gallium fluoride

-60.21

-8.79

0.79

0.79

0.79

0.79

-

3

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

-210.70

-12.50

12.48

3.21

2.56

2.56

-

9

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

60.10

-0.57

10.97

2.08

1.34

1.34

-

9

GaF3 Gallium trifluoride

-203.90

9.95

14.86

15.08

14.88

14.88

-

9

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

-258.40

-33.61

-12.72

-12.35

-12.76

-12.76

-

9

GaC3H9SO2 Ga(CH3O)2(CH3S)

-115.20

10.76

18.43

5.40

4.28

4.28

-

9

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

53.50

-10.32

1.30

1.06

0.70

0.70

-

9

GaC15N3H30S6 Ga(III)S6 (EDTCGA01)

-71.20

8.70

36.83

4.74

-5.47

-5.48

-

9

GaCl Gallium chloride

-19.10

2.88

-5.34

-5.34

-5.34

-5.34

-

3

GaC5N2H15Cl2 Ga(III)CNCl2 (AFAJUM)

-103.50

-1.48

15.05

-4.88

-8.84

-8.91

-

9

GaC10N2H23Cl2 Ga(III)N2Cl2 (ABISOT)

-129.40

2.12

21.22

-8.19

-15.10

-15.14

-

9

GaCl3 Gallium trichloride

-107.00

15.83

2.75

2.92

2.11

2.11

-

3

GaNH3Cl3 Gallium trichloride - ammonia complex

-150.10

19.47

21.55

14.28

12.81

12.77

-

3

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

-230.50

3.82

-5.97

-5.71

-7.17

-7.18

-

9

Ga2 Gallium, dimer

104.80

-14.31

-3.18

-3.18

-3.18

-3.18

-

3

Ga2C14N4H26 Ga(III)2N4C4 (DMPZGA)

-17.70

1.65

27.27

-3.65

-12.15

-12.15

-

9

Ga2C10N2H24O2 Ga(III)2N2O2C4 (BARNEO)

-93.10

-7.60

37.62

4.84

-1.36

-1.42

-

9

Ga2S Ga2S

5.00

25.79

8.84

8.86

8.86

8.86

-

82

Ga2Cl6 Gallium trichloride, dimer

-233.10

16.81

-1.06

0.13

-2.81

-2.82

-

3

Ge Germanium, atom

89.50

0.00

0.00

0.00

0.00

0.00

-

1

GeH4 Germane

21.70

3.43

-4.03

-4.35

-4.35

-4.35

-

3

GeC Germanium carbide

151.00

30.48

9.89

9.89

9.89

9.89

-

3

GeC3H9 Trimethylgermanium, cation

165.00

8.64

0.77

-15.19

-15.87

-15.87

-

91

GeC3H9 Trimethylgermanium

2.20

-7.75

21.58

6.76

6.07

6.07

-

91

GeC4H12 Tetramethylgermanium

-32.00

6.41

28.48

9.18

7.77

7.77

-

91

GeC7H18 t-Butyltrimethylgermane

-55.70

8.12

43.38

15.16

12.26

12.26

-

91

GeC8H20 Tetraethylgermanium

-38.60

-12.38

22.07

-2.46

-5.59

-5.59

-

33

GeC12H28 Tetrapropylgermanium

-54.20

-17.43

22.46

-7.77

-11.94

-11.94

-

33

GeC24H20 Tetraphenylgermanium

106.50

-8.64

-22.35

-13.34

-22.49

-22.52

-

33

GeC26H20 Triphenyl phenylethynyl germanium

138.40

20.07

-2.07

6.25

-2.18

-2.19

-

7

GeC28H28 Tetrabenzyl germanium

92.80

-35.42

-30.22

-24.06

-37.08

-37.27

-

7

GeC5NH15 Dimethylaminetrimethylgermane

-29.10

8.05

30.53

7.38

5.14

5.14

-

91

GeO Germanium oxide

-11.04

21.66

4.20

4.20

4.20

4.20

-

3

GeC5H14O Ethoxytrimethylgermane

-87.80

11.73

31.66

11.37

9.64

9.64

-

91

GeC4H12O4 Tetramethoxygermanium

-192.10

-10.86

6.06

-9.92

-11.75

-11.76

-

70

GeC8H20O4 Tetraethoxygermanium

-230.80

-6.36

18.27

-4.42

-9.63

-9.63

-

9

GeC15H21O6 GeO6(+) (ACACGE)

-168.70

-51.21

7.91

-14.33

-21.16

-21.16

-

9

GeF Germanium fluoride

-8.00

-8.66

-8.93

-8.93

-8.93

-8.93

-

3

GeC6NH12O3F GeNO3F (GAQMEQ)

-215.30

-6.19

1.07

-5.27

-8.43

-8.43

-

9

GeC12H8O4F GeN4F(-) (BEGLII)

-278.10

-0.33

4.76

8.49

5.00

4.99

-

9

GeF2 Germanium difluoride

-121.00

13.55

-6.65

-6.63

-6.65

-6.65

-

3

GeC14N2H24O2F2GeC2O2F2 (LIBZAX)

-270.00

11.82

16.01

3.94

-4.05

-4.14

-

9

GeF4 Germanium tetrafluoride

-284.40

-0.45

0.44

0.66

0.46

0.46

-

92

GeC10N2H10F4 GeF4N2 (HUMCOH)

-252.30

21.09

11.20

15.20

11.94

11.94

-

9

GeF6 GeF6(2-) (IWOQOA)

-436.30

63.07

1.12

1.37

1.03

1.03

-

9

GeC3F11 GeC3F2(-) (FEXFUJ)

-684.00

23.42

-20.15

-18.30

-20.51

-20.51

-

9

GeC6N2H6S2 GeC2S2 (ASOWAG)

76.50

-4.46

-3.79

-11.87

-14.47

-14.47

-

9

GeCl Germanium chloride

37.10

-18.33

-16.34

-16.34

-16.34

-16.34

-

3

GeC3H9Cl Trimethylchlorogermane

-63.80

10.95

22.85

8.56

7.23

7.23

-

91

GeC12H8ClO4 GeO4Cl(-) (CLDXGE)

-237.60

-4.74

0.64

4.75

1.97

0.63

-

9

GeC12H8S2ClO2 GeS2O2Cl(-) (CUTKOR)

-155.90

-13.99

-19.47

-15.08

-18.38

-19.99

-

9

GeCl2 GeCl2 (DIOXGC)

-58.10

9.84

10.96

10.98

10.83

10.82

-

9

GeCl2 Germanium dichloride

-42.00

-5.62

-3.84

-3.82

-3.98

-3.99

-

3

GeC4H8S3Cl2 GeCl2S2 (CTTGER)

-89.10

9.22

13.54

9.02

5.45

5.43

-

9

GeCl3 GeCl3(-) (FASSUO)

-165.20

-3.48

4.62

4.73

4.05

4.03

-

9

GeC3H5Cl3O2 GeCCl3 (BOSBIU01)

-201.80

2.24

8.48

6.53

9.45

4.63

-

9

GeCl4 Germanium tetrachloride, cation

156.80

5.79

-0.36

-0.20

-1.35

-1.35

-

3

GeCl4 Germanium tetrachloride

-118.50

6.68

-2.26

-2.10

-3.25

-3.26

-

3

Ge2 Germanium, dimer

113.10

40.59

15.54

15.54

15.54

15.54

-

3

Ge2H6 Digermane

38.80

-0.84

-9.59

-9.69

-9.78

-9.78

-

3

Ge2C6H18 Hexamethyl digermane

-41.10

2.37

39.21

11.53

9.09

9.07

-

9

Ge2C12H30 Hexaethyl digermane

-60.30

-15.52

38.42

2.88

-2.45

-2.47

-

9

Ge2C36H30 Hexaphenyldigermane

156.70

-20.58

-35.46

-16.89

-33.54

-34.53

-

7

Ge2C6H18O Bis(trimethylgermanium) oxide

-127.00

23.57

53.46

25.90

23.39

23.39

-

91

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

61.90

13.77

-3.37

15.44

-0.63

-1.74

-

7

Ge2C4H4Cl4 Ge2C4Cl4 (CGECHD10)

-82.00

6.47

-18.33

-15.68

-18.59

-18.60

-

9

Ge3H8 Trigermane

54.20

-6.14

-14.77

-14.57

-14.71

-14.71

-

3

Ge3C3H6Cl6 Ge3C3Cl6 (FITGOF)

-217.20

25.76

5.60

5.01

1.64

1.58

-

9

As Arsenic, dication

731.30

63.18

-28.28

-28.28

-28.28

-28.28

-

3

As Arsenic, cation

298.64

18.67

-7.73

-7.73

-7.73

-7.73

-

7

As Arsenic, atom

72.30

0.00

0.00

0.00

0.00

0.00

-

1

AsH3 Arsine

15.88

-20.60

-3.86

-4.50

-4.51

-4.51

-

3

C3AsH9 Trimethylarsine

2.80

8.09

17.42

2.34

1.73

1.73

-

15

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

135.10

13.14

30.59

10.87

9.53

9.53

-

9

C6AsH15 Triethylarsine (DFT)

-16.20

22.89

34.30

14.31

12.93

12.93

-

9

C18AsH15 Triphenylarsine

97.60

12.53

-4.36

1.56

-4.02

-4.04

-

33

AsN Arsenic nitride

80.60

-1.60

6.07

6.07

6.07

6.07

-

9

AsNH4 AsH2-NH2

30.20

-19.26

-1.62

-4.60

-4.65

-4.65

-

9

C3AsNH6 As(III)C3 (CNMARS)

45.00

-8.73

-0.08

-9.97

-10.57

-10.57

-

9

C3AsH9O As(V)C3O (ASOXCA)

-30.80

4.06

38.25

23.89

22.94

22.94

-

9

AsH3O3 As(OH)3

-130.60

-8.56

-13.23

-12.81

-13.15

-13.15

-

9

C3AsH9O3 Trimethyl arsenite

-131.10

18.28

18.16

6.10

4.76

4.75

-

15

C6AsH7O3 As(V)O3C (ARSACP)

-79.90

-7.87

1.55

3.60

1.96

1.95

-

9

C6AsH15O3 Triethyl arsenite

-156.80

19.19

24.20

7.43

5.30

5.27

-

15

C9AsH21O3 Tri-n-propyl arsenite

-173.70

20.50

32.35

10.23

7.63

7.60

-

15

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

-194.70

-14.70

1.15

1.82

1.50

1.50

-

9

C4AsH9O5 As(V)O5 (HTOASP)

-195.10

8.72

-2.08

-6.19

-7.92

-7.93

-

9

AsF3 Arsenic trifluoride

-187.80

18.71

17.18

17.24

17.18

17.18

-

3

AsF5 Arsenic pentafluoride

-295.60

-2.89

-12.10

-11.85

-12.11

-12.11

-

82

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

-447.60

-5.71

3.04

3.27

2.95

2.95

-

9

AsS Arsenic sulfide

48.50

-18.83

10.32

10.32

10.32

10.32

-

82

C4AsN2H10Cl As(III)N2Cl (LEWVIS)

-3.80

9.62

11.71

0.57

-1.32

-1.35

-

9

AsCl3 Arsenic trichloride

-62.50

13.53

-7.00

-6.95

-7.40

-7.40

-

3

C3AsNH9Cl3 As(III)NCl3 (ASCTMA)

-83.80

8.96

20.11

7.12

4.80

4.76

-

9

AsCl5 Arsenic pentachloride

-65.10

3.04

-0.56

-0.15

-1.60

-1.60

-

9

As2 Arsenic, dimer

53.11

-1.26

-4.95

-4.95

-4.95

-4.95

-

3

C2As2H6 AsAsC (ARSMET)

32.10

6.73

16.95

6.09

6.05

6.05

-

9

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

-627.60

-16.57

-1.46

-0.04

-0.99

-0.99

-

9

C4As2F12 As(III)2C4 (HIRCIU)

-624.10

-11.55

0.21

3.12

0.98

0.83

-

9

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

-9.40

1.66

36.03

17.87

15.85

15.87

-

9

As3 Arsenic, trimer

62.48

-4.72

4.32

4.32

4.32

4.32

-

82

C5As3H9S3 As(III)S2C (MARSTA)

4.90

-9.41

-12.09

-19.16

-21.82

-21.82

-

9

As4 Arsenic, tetramer

34.39

2.97

17.76

17.76

17.76

17.76

-

3

C2As4H4O4 As(III)O2C (ASOXAD)

-118.00

-26.15

-10.96

-12.26

-13.07

-13.07

-

9

As4O6 As4O6

-254.00

-29.18

1.61

2.47

2.04

2.03

-

9

C5As5H15 As(III)As2C (ASMETH)

19.70

-38.05

1.06

-23.22

-24.09

-24.18

-

9

Se Selenium, cation

276.49

-32.56

-31.01

-31.01

-31.01

-31.01

-

7

Se Selenium, atom

54.30

0.00

0.00

0.00

0.00

0.00

-

1

H2Se Hydrogen selenide

3.80

-11.27

-6.10

-6.61

-6.61

-6.61

-

9

C4H10Se Diethylselenium

-21.90

-3.21

21.75

8.18

7.83

7.83

-

9

NH3Se SeH-NH2

20.40

-14.66

6.87

4.02

4.00

4.00

-

9

SeO2 Selenium dioxide

-28.70

-6.99

13.73

13.73

13.72

13.72

-

9

SeF4 Selenium tetrafluoride

-191.20

-16.96

3.77

3.93

3.76

3.76

-

9

SeF6 Selenium hexafluoride

-255.50

9.05

-1.28

-1.06

-1.37

-1.37

-

9

SiSe Silicon selenide

48.50

2.60

-0.67

-0.67

-0.67

-0.67

-

82

SeCl2 Selenium dichloride

-8.00

-2.50

-6.26

-6.24

-6.40

-6.41

-

82

ZnSe Zinc selenide

56.70

-36.69

0.78

0.78

0.78

0.78

-

82

AsSe Arsenic selenide

49.50

16.42

-0.05

-0.05

-0.05

-0.05

-

82

CSe2 Carbon diselenide

51.00

6.18

-4.08

-4.08

-4.08

-4.08

-

9

C12H10Se2 (C6H5)-Se-Se-(C6H5)

56.72

1.69

-8.93

-4.75

-5.92

-7.28

-

7

C14H14Se2 C6H5-CH2-Se-Se-CH2-C6H5

52.20

-14.98

-9.52

-6.95

-10.98

-11.06

-

9

Se3 Selenium, trimer

42.10

2.79

0.55

0.55

0.55

0.55

-

82

Se4Cl16 Se4Cl16

-184.20

4.55

-7.05

0.92

-11.38

-11.41

-

9

Br Bromine, cation (Br(+))

273.18

5.42

12.79

12.79

12.79

12.79

2.48

7

Br Bromine, atom

26.74

-2.62

-1.21

-1.21

-1.21

-1.21

0.00

1

Br Bromide, anion

-52.30

-5.59

-2.83

-2.83

-2.83

-2.83

12.83

5

HBr Hydrogen bromide, cation

261.10

-24.00

-24.37

-24.37

-24.37

-24.37

-7.51

93

HBr Hydrogen bromide

-8.71

4.63

-7.02

-7.02

-7.02

-7.02

5.86

5

LiBr Lithium bromide

-36.80

1.46

-1.34

-1.34

-1.34

-1.34

-

94

BeBr Beryllium bromide

28.70

2.30

-9.01

-9.01

-9.01

-9.01

-

5

BBr Boron bromide

56.90

6.89

-10.04

-10.04

-10.04

-10.04

-

8

CH3Br Bromomethane

-9.10

1.64

8.30

3.45

3.44

3.44

0.74

15

C2H3Br Bromoethylene

18.71

-1.82

0.01

-1.38

-1.50

-1.50

-0.52

15

C2H5Br Bromoethane

-15.20

1.22

8.90

2.17

2.01

2.01

-0.03

15

C3H5Br 3-Bromopropene

10.90

0.18

3.15

0.31

-0.05

-0.05

-1.02

95

C3H7Br 1-Bromopropane

-20.50

1.44

10.64

2.30

1.90

1.90

0.17

15

C3H7Br 2-Bromopropane

-23.50

2.19

11.67

1.62

1.19

1.19

0.34

96

C6H5Br Bromobenzene

25.20

0.99

-0.53

0.45

-0.67

-0.67

1.87

15

C10H7Br 1-Bromonaphthalene

41.66

2.58

-1.13

0.99

-1.75

-1.75

1.07

7

C10H7Br 2-Bromonaphthalene

41.97

1.28

-2.32

-0.22

-2.85

-2.85

0.00

7

C12H25Br 1-Bromo-dodecane

-64.50

-0.33

23.70

1.39

-1.25

-1.25

-0.76

7

C16H33Br 1-Bromo-hexadecane

-83.70

-1.54

29.10

0.58

-3.05

-3.05

-1.54

7

CNBr Cyanogen bromide

43.30

-3.04

-8.24

-8.24

-0.54

-8.27

0.06

15

C2N2H3Br 3-Bromo-3-methyldiazirine

69.60

20.52

14.16

9.62

29.71

9.25

26.69

7

LiC15N3H15Br Li(I)N3Br (JEPROL)

5.90

3.30

-7.48

-1.28

10.29

-7.63

-

9

LiC21N3H27Br Li(I)N3Br (GAJYEV)

-41.90

-12.67

9.49

-14.97

-3.22

-25.49

-

9

C14N7H21Br (MeCN)7.Br(-)

7.00

-0.72

42.25

23.79

12.36

9.55

49.37

7

BrO Bromine oxide

30.06

2.39

-0.30

-0.30

39.34

-0.30

-1.80

93

HBrO Hypobromous acid

-20.00

1.11

-1.56

-1.56

39.64

-1.57

0.01

97

C2H3BrO Acetyl bromide

-45.60

0.47

5.75

1.03

3.72

0.83

2.77

15

C7H5BrO Benzoyl bromide

-11.60

2.59

2.28

3.73

5.02

2.07

1.64

15

NBrO Nitrosyl bromide

19.63

6.07

-19.72

-19.72

96.09

-19.73

-8.58

5

LiC8H20BrO4 Li(I)O4Br (CESJUF)

-254.70

11.25

24.07

5.92

1.38

0.38

-

9

LiH10BrO5 Li(+)(H2O)5.Br

-359.00

-18.06

7.69

-7.65

-6.30

-14.63

-

9

BrF Bromine fluoride

-14.00

-10.18

-11.94

-11.94

-11.94

-11.94

-0.70

5

BBrF2 Bromodifluoroborane

-196.00

0.44

2.84

2.85

2.80

2.80

-

56

CHBrF2 Bromodifluoromethane

-101.60

4.17

5.81

5.82

5.78

5.78

4.08

7

C2H3BrF2 1-Bromo-1,1-difluoroethane

-113.36

-0.31

7.95

3.36

3.09

3.09

5.62

7

BrF3 Bromine trifluoride

-61.10

6.96

-7.81

-7.58

-7.81

-7.81

7.42

5

CBrF3 Bromotrifluoromethane

-155.10

0.53

4.89

4.90

4.84

4.84

2.60

5

C2H2BrF3 1-Bromo-2,2,2-trifluoroethane

-166.00

2.39

1.52

0.46

0.08

0.08

-0.27

7

BrF5 Bromine pentafluoride

-102.50

25.96

20.85

21.17

20.81

20.81

0.00

5

C6BrF5 Bromopentafluorobenzene

-191.30

3.23

0.57

1.93

0.15

0.15

9.04

7

NaBr Sodium bromide

-34.20

-2.21

-3.38

-3.38

-3.38

-3.38

-

3

MgBr Magnesium bromide

-8.40

49.03

5.68

5.68

5.68

5.68

-

5

MgC10H25BrO2 Mg(II)CBrO2 (EMGBRE10)

-192.60

-7.62

17.65

-6.92

-12.39

-13.35

-

9

SiBr Silicon bromide

50.00

18.83

4.36

4.36

4.36

4.36

-

3

SiH3Br Bromosilane

-15.30

-2.05

-2.26

-2.38

-2.44

-2.44

-

98

SiC3H9Br Trimethylbromosilane

-70.00

4.71

18.41

5.38

4.10

4.09

-

15

Si4C9H21Br SiC3Br (BRMSAD)

-140.10

-0.87

0.55

-14.78

-18.97

-18.97

-

9

PBr Phosphorus bromide

43.00

3.16

-6.86

-6.86

-6.86

-6.86

-6.13

56

BrCl Bromine chloride, cation

260.00

-6.12

-9.44

-9.44

-9.44

-9.44

-17.56

3

BrCl Bromine chloride

3.50

5.86

1.28

1.28

1.27

1.27

-11.53

5

CH2BrCl Bromochloromethane

-4.80

-3.12

1.47

0.04

-0.03

-0.03

-5.65

7

C2H4BrCl 1-Bromo-1-chloroethane

-19.40

0.52

7.83

2.95

2.65

2.65

-0.80

7

C9NH5BrClO 5-Chloro-8-bromo-8-hydroxyquinoline

-3.47

3.81

1.40

4.47

2.40

0.93

1.26

7

CBrCl3 Trichlorobromomethane

-9.30

0.01

5.75

5.76

5.52

5.52

-0.87

15

KBr Potassium bromide

-43.04

6.24

-1.30

-1.30

-1.30

-1.30

-

3

KH10BrO5 K(+)(H2O)5.Br

-351.90

-21.54

11.84

-0.02

1.23

-6.92

-

9

CaHBrO Calcium hydroxide bromide

-111.00

0.03

-0.10

-0.04

-0.09

-0.11

-

90

CaH10BrO5 Ca(++)(H2O)5.Br

-253.40

-11.95

13.81

-3.95

-2.24

-5.48

-

9

ZnC12N4H30Br Zn(II)N4Br(+) (DAEAZN)

68.30

-9.33

23.13

-5.75

-11.14

-16.25

-

9

GaBr Gallium bromide

-11.70

16.04

5.09

5.09

5.09

5.09

-

3

GeBr Germanium bromide

56.30

-20.38

-13.84

-13.84

-13.84

-13.84

-

3

GeC3H9Br Trimethylbromogermane

-53.10

14.68

30.46

16.26

14.80

14.79

-

91

GeC6NH12BrO3 GeO3Br (BUWCUR)

-162.90

-10.30

0.05

-5.94

-5.45

-9.52

-

9

GeC12H8BrO4 GeO4Br(-) (CUTLAE)

-226.60

1.37

6.72

10.92

9.44

6.61

-

9

GeC5NH12S2Br GeC2S2Br (KADKOP)

-46.10

22.70

38.12

20.90

17.80

17.79

-

9

C12AsH10Br As(III)C2Br (BROPAR)

55.00

5.44

-4.46

-0.82

-4.29

-4.30

-

9

C5AsNH10S2Br As(III)BrS2(+) (EDTCAS)

146.00

4.77

14.98

3.52

0.74

0.74

-

9

C6H15SeBr Et3SeBr

-30.10

6.91

19.58

1.72

-1.10

-1.11

-

9

Br2 Bromine, cation (Br2(+))

253.50

-5.02

-7.03

-7.03

-7.03

-7.03

-12.93

93

Br2 Bromine

7.40

1.07

-4.90

-4.90

-4.91

-4.91

-10.19

5

Li2Br2 Lithium bromide, dimer

-119.70

7.16

9.78

9.80

9.53

9.53

-

5

BeBr2 Beryllium dibromide

-54.80

19.79

-3.28

-3.24

-3.61

-3.61

-

5

BHBr2 Dibromoborane (1)

-25.00

-3.00

-0.67

-0.65

-0.77

-0.77

-

7

CH2Br2 Dibromomethane

-3.53

4.32

7.81

6.33

6.24

6.24

3.09

99

C2H4Br2 1,1-Dibromoethane

-9.80

2.09

7.23

2.34

2.00

2.01

0.21

7

C4H8Br2 1,4-Dibromobutane

-20.55

1.37

6.96

1.11

0.24

0.24

-1.78

7

Li2C12N4H32Br2Li(I)2Br2N4 (SAJVEE01)

-178.60

0.98

38.85

0.69

-5.64

-9.00

-

9

CBr2O Carbonyl bromide

-20.10

-7.35

-5.62

-5.62

0.23

-5.72

-5.22

15

BeC8H20Br2O2 Be(II)O2Br2 (QQQDPY01)

-224.40

9.60

27.36

6.03

5.40

0.22

-

9

Li2C12H24Br2O4Li(I)2Br2O4 (DECXEO01)

-388.50

-10.21

28.98

-1.63

-5.84

-10.07

-

9

BBr2F Dibromofluoroborane

-123.00

0.59

5.16

5.17

5.02

5.02

-

7

C2Br2F4 1,2-Dibromotetrafluoroethane

-189.00

-4.27

4.10

4.51

3.69

3.65

5.85

96

Na2Br2 Sodium bromide, dimer

-116.24

-5.06

1.60

1.67

1.27

1.28

-

7

MgBr2 Magnesium dibromide

-72.40

21.93

3.38

3.55

3.31

3.31

-

5

MgC8H20Br2O2 Mg(II)O2Br2 (MGBEET)

-238.20

6.11

14.58

-6.57

-11.46

-12.81

-

9

MgC10H22Br2O5 Mg(II)O5Br2 (GUPJAC)

-329.40

-3.16

-4.94

-15.58

-17.58

-24.41

-

9

SiBr2 Silicon dibromide

-9.60

-1.16

0.97

1.11

0.72

0.72

-

74

SiH2Br2 Dibromosilane

-43.20

-2.57

-1.39

-1.31

-1.67

-1.68

-

74

Si2C2H8Br2 SiH2CBr (ZUHPIB)

-64.10

4.75

4.18

2.49

1.27

1.27

-

9

SBr2 Sulfur dibromide

-3.00

11.95

0.02

0.03

-0.16

-0.16

3.88

82

S2Br2 Dibromine disulfide

7.40

0.84

-8.79

-8.60

-9.18

-9.18

-4.97

82

K2Br2 Potassium bromide, dimer

-129.20

15.89

3.12

3.26

3.10

3.10

-

7

CaBr2 Calcium dibromide

-92.00

24.21

6.37

6.48

6.34

6.34

-

7

CaC12N2H18Br2OCa(II)N2O2Br2 (TAPKEA)

-211.40

0.33

13.35

2.32

15.40

-4.76

-

9

ZnC5N2H14Br2 Zn(II)N2Br2 (CAHGIB)

-100.20

16.59

18.18

2.55

6.21

-1.18

-

9

ZnH4Br2O2 Zn(II)O2Br2 (CARYUP)

-171.20

11.03

1.71

-4.47

-2.76

-5.55

-

9

GeBr2 Germanium dibromide

-15.00

2.96

13.48

13.51

13.22

13.21

-

3

C14As2H14Br2 As(V)C2Br3 (DMEASB)

78.30

4.60

4.96

2.26

-4.89

-4.90

-

9

SeBr2 Selenium dibromide

-5.00

-0.45

0.02

0.04

-0.20

-0.20

-

82

BBr3 Boron tribromide

-49.10

-4.61

-0.68

-0.67

-0.97

-0.97

-

8

CHBr3 Bromoform

4.40

5.09

7.98

7.99

7.77

7.77

3.92

99

C2H3Br3 1,1,1-Tribromoethane

-1.10

0.77

5.81

1.16

0.59

0.59

-0.97

7

C6NH4Br3 2,4,6-Tribromoaniline

38.00

-4.83

-16.17

-16.17

-8.94

-18.77

-9.84

7

AlBr3 Aluminum tribromide

-98.10

0.81

-2.29

-2.15

-3.29

-3.29

-

5

SiHBr3 Tribromosilane

-72.50

-1.61

0.16

0.29

-0.49

-0.50

-

98

PBr3 Phosphorus tribromide

-34.90

-0.26

-12.08

-12.05

-12.59

-12.59

28.65

5

PBr3O Phosphorus oxybromide

-97.00

-1.88

3.01

3.08

5.99

2.46

66.32

5

PSBr3 Phosphorus thiobromide

-67.20

20.80

11.48

11.56

10.62

10.61

94.54

5

AsBr3 Arsenic tribromide

-31.57

-7.35

1.84

1.91

1.10

1.09

-

82

C6AsH4Br3 As(III)CBr2 (FAFWAK)

14.60

-1.10

-2.50

-0.27

-2.86

-2.89

-

9

Mg2Br4 Magnesium dibromide, dimer

-183.50

40.31

12.33

13.17

11.74

11.74

-

5

Al2C4N2H12Br4 Al(III)Br2N2 (BRMAAL)

-225.70

79.53

12.57

-1.99

3.23

-7.87

-

9

SiBr4 Silicon tetrabromide

-99.30

-4.23

0.28

0.36

-0.92

-0.92

-

3

ZnBr4 Zn(II)Br4(2-) (BEYNUO)

-155.10

21.28

1.68

2.50

0.17

0.17

-

9

GaBr4 Ga(III)Br4(-) (AGOGAE)

-188.50

-0.79

-7.34

-7.08

-9.29

-9.30

-

9

Ga2C10N2H10Br4Ga(III)2N2Br4 (BAWVEA)

-93.20

-0.17

-2.22

3.44

12.12

-2.58

-

9

GeBr4 Germanium tetrabromide

-71.70

13.39

13.92

14.08

12.23

12.22

-

3

GeC14N2H18Br4 GeN2Br4 (BOMQOJ)

-60.80

-12.91

-5.43

-17.81

22.92

-27.55

-

9

C2Br6 Hexabromoethane

31.80

-7.82

-3.45

-2.86

-5.04

-5.05

-11.32

7

Al2Br6 Aluminum tribromide dimer

-224.00

20.98

0.29

1.48

-2.62

-2.63

-

5

Ge2C3H4Br6O2 Ge2Br6C (COJLOC)

-173.20

-11.77

-9.63

-7.14

-12.00

-13.39

-

9

SeBr6 SeBr6(=)

-118.90

17.20

-0.68

-0.14

-2.83

-2.85

-

9

As2Br8 As(III)Br5(2-) (CODDEE)

-207.60

-28.59

-1.62

-0.05

-5.47

-5.51

-

9

Rb Rubidium, cation

115.90

-1.27

-12.44

-12.44

-12.44

-12.44

-

4

Rb Rubidium, atom

19.60

0.00

0.00

0.00

0.00

0.00

-

1

RbCH3 Methyl rubidium

23.70

-10.76

-5.33

-10.77

-10.77

-10.77

-

9

RbBO2 RbBO2

-160.70

7.88

4.37

4.42

4.41

4.41

-

3

RbF Rubidium fluoride

-79.20

-14.39

-22.14

-22.14

-22.14

-22.14

-

3

RbCl Rubidium chloride, cation

142.80

-2.27

-15.34

-15.33

-15.33

-15.33

-

3

RbCl Rubidium chloride

-54.70

2.01

-6.56

-6.56

-6.56

-6.56

-

3

RbBr Rubidium bromide, cation

140.80

-9.12

-17.51

-17.50

-17.50

-17.50

-

3

RbBr Rubidium bromide

-43.70

-1.27

-7.10

-7.09

-7.09

-7.09

-

3

Rb2 Rubidium, dimer

27.10

-23.64

-16.67

-16.67

-16.67

-16.67

-

5

Rb2F2 Rubidium fluoride, dimer

-200.70

-12.54

-38.23

-38.21

-38.22

-38.22

-

9

Rb2Cl2 Rubidium chloride, dimer

-149.00

6.14

-17.94

-17.78

-18.01

-18.01

-

9

Rb2Br2 Rubidium bromide, dimer

-129.60

-4.73

-14.06

-13.90

-14.28

-14.28

-

9

Sr Strontium, dication

427.90

-45.40

-14.03

-14.03

-14.03

-14.03

-

3

Sr Strontium, cation

170.40

-34.49

3.00

3.00

3.00

3.00

-

4

Sr Strontium, atom

39.10

0.00

0.00

0.00

0.00

0.00

-

1

SrC2H6 Dimethyl strontium

28.40

5.28

-7.12

-17.15

-17.20

-17.20

-

9

SrC28N2H32 Sr(II)(Cp)2N2 (TEYYEB)

22.30

29.74

33.78

22.99

9.23

9.15

-

9

SrC22N4H42 Sr(II)N4 (WAGCIR)

-76.60

-1.07

38.09

-18.65

-31.03

-31.11

-

9

SrC8N8H32 Sr(II)N8(2+) (TAQNAA)

165.60

43.69

21.15

3.91

-4.82

-4.53

-

9

SrO Strontium oxide

-3.20

3.37

1.24

1.24

1.24

1.24

-

5

SrH2O2 Strontium di-hydroxide

-142.40

-37.32

10.11

10.15

10.11

10.11

-

5

SrH12O6 Sr(II)(H2O)6

-87.10

-59.99

37.62

16.20

14.20

14.18

-

9

SrC12N2H30O6 Sr(II)O6N2(2+) (SUTZIQ)

-64.00

-34.19

-2.52

-13.30

-23.20

-21.86

-

9

SrH16O8 Sr(II)O8(2+) (POXKOC)

-212.70

-72.86

22.64

-0.96

-5.50

-2.16

-

9

SrC12N6H36O9 Sr(II)O9(2+) (WAZFUY)

-217.70

-79.66

-4.59

-19.08

-43.75

-46.17

-

9

SrC10H30O10 Sr(II)O8(2+) (NASYEL)

-276.80

-54.08

-2.00

-0.70

-16.24

-14.44

-

9

SrF Strontium fluoride

-69.00

-18.29

-1.60

-1.60

-1.60

-1.60

-

3

SrH10O5F Sr(II)(H2O)5.F

-298.60

-51.29

18.53

0.14

-1.48

-0.91

-

9

SrF2 Strontium difluoride

-182.70

-25.84

-1.48

-1.46

-1.48

-1.48

-

3

SrH8O4F2 cis-Sr(II)(H2O)4.F2

-455.70

-23.89

20.72

9.87

7.82

4.75

-

9

SrC20H16O8F12 Sr(II)O8(2-) (RIZHAJ)

-1130.80

-68.15

-10.62

-16.50

-27.48

-29.80

-

9

SrS Strontium sulfide

25.86

-17.20

0.73

0.73

0.73

0.73

-

5

SrC28H42S2O4 Sr(II)O4S2 (YUGMOC)a

-233.00

-27.22

-5.05

-12.28

-28.37

-29.29

-

9

SrC10N2H20S2O6Sr(II)O6N2 (FUYDAE)

-314.10

-28.91

13.68

8.28

-0.16

-3.56

-

9

SrCl Strontium chloride

-30.21

-4.50

-7.48

-7.48

-7.48

-7.48

-

3

SrH10ClO5 Sr(II)(H2O)5.Cl

-265.30

-52.43

16.08

-1.47

-0.76

-3.18

-

9

SrCl2 Strontium dichloride, cation

109.00

20.29

13.31

13.36

13.30

13.30

-

3

SrCl2 Strontium dichloride

-116.10

6.99

0.68

0.74

0.67

0.68

-

3

SrH8Cl2O4 cis-Sr(II)(H2O)4.Cl2

-378.00

-40.47

2.78

-11.77

-9.64

-13.04

-

9

SrBr Strontium monobromide

-21.30

-13.85

-11.23

-11.23

-11.23

-11.23

-

5

SrH10BrO5 Sr(II)(H2O)5.Br

-254.60

-51.31

13.34

-2.95

-2.47

-4.40

-

9

SrBr2 Strontium dibromide

-97.30

-3.79

-0.16

-0.09

-0.18

-0.18

-

5

SrC25N5H25Br2 Sr(II)N5Br2 (TANWAG)

-18.80

15.77

-1.82

13.38

-0.25

-2.54

-

9

SrH8Br2O4 cis-Sr(II)(H2O)4.Br2

-357.50

-40.04

-0.23

-11.86

-11.20

-13.75

-

9

Cd Cadmium, cation

234.10

5.31

-23.62

-23.62

-23.62

-23.62

-

4

Cd Cadmium 1P(u) 5s(1)5p(1)

124.90

11.50

1.77

1.77

1.77

1.77

-

7

Cd Cadmium 3P(u) 5s(1)5p(1)

89.30

1.81

-0.69

-0.69

-0.69

-0.69

-

7

Cd Cadmium, atom

26.72

-5.88

-1.49

-1.49

-1.49

-1.49

-

1

CdCH3 Methyl cadmium

49.90

-9.65

8.26

3.50

3.50

3.50

-

7

CdC2H6 Dimethyl cadmium, cation

223.20

10.05

-5.90

-14.68

-14.75

-14.75

-

3

CdC2H6 Dimethyl cadmium

25.80

1.88

10.87

0.75

0.66

0.65

-

15

CdC4H10 Diethyl cadmium

25.50

0.80

12.56

-0.53

-0.76

-0.76

-

15

CdC8N2H22 Cd(II)N2C2 (LAJMOY)

15.80

-0.80

29.72

2.66

-1.64

-1.65

-

9

CdC3N3 Cd(II)(CN)3(-)

67.40

6.69

-2.19

-1.67

-2.12

-2.12

-

9

CdC4N4 Cd(II)(CN)4(=)

118.90

-1.03

3.60

4.67

3.74

3.74

-

9

CdN6H18 Cd(II)(NH3)6

243.90

31.86

48.28

0.56

-3.74

-3.75

-

9

CdC6N6H24 Cd(II)(en)3

271.40

33.23

22.15

1.73

-4.46

-4.52

-

9

CdC6N6H24 Cd(II)N6(2+) (ENCDSS)

271.30

32.77

21.84

1.55

-4.70

-4.76

-

9

CdH2O2 Cd(II)(OH)2

-60.10

23.35

4.16

4.26

4.16

4.16

-

9

CdH12O6 Cd(II)(H2O)6

26.00

-10.90

26.96

7.05

4.68

4.66

-

9

CdC6N2H16O6 Cd(II)O4N2 (BUNVUB10)

-308.60

-12.43

2.36

-6.46

-15.68

-14.78

-

9

CdC10N2H12O8 Cd(II)(EDTA)(=)

-386.10

-5.98

0.83

-0.45

-6.61

-6.65

-

9

CdCH3F Methyl cadmium fluoride

-43.60

19.60

9.47

4.57

4.52

4.52

-

9

CdF4 Cd(II)F4(=)

-243.70

-0.78

-0.31

0.00

-0.41

-0.41

-

9

CdSi4C12N2H36 Cd[N(SiMe3)2]2

-187.00

0.22

44.55

-1.00

-7.42

-7.44

-

7

CdC2H6S2 Cd(CH3S)2

-5.40

5.62

19.00

10.04

9.81

9.80

-

9

CdC6N6H16S2 Cd(II)N6 (CDENIC)

12.90

5.09

13.36

2.94

-2.96

-2.97

-

9

CdC3H9S3 [Cd(CH3S)3](-)

-71.20

-9.97

6.76

-5.36

-6.87

-6.76

-

9

CdCH3Cl Methyl cadmium chloride

-16.90

9.09

8.17

3.24

3.12

3.11

-

9

CdC10N2H10Cl2 Cd(II)N2Cl2 (CDPYCL)

-22.70

3.97

-1.13

3.05

-0.87

-0.93

-

9

CdC2N4H8S2Cl2 Cd(II)S2Cl2 (CTURCD)

-77.80

2.65

11.44

3.23

0.34

-3.41

-

9

CdC2N8H12S2Cl2Cd(II)S2N2Cl2 (TCHZCD)

34.40

-10.87

-27.98

-23.27

-29.61

-32.46

-

9

CdCl4 Cd(II)Cl4(=)

-179.60

5.37

-0.35

0.58

-0.84

-0.84

-

9

CdH10BrO5 Cd(II)Br.5(H2O)

-161.30

-29.17

5.79

-6.92

-7.41

-9.73

-

9

CdC2N4H8S2Br2 Cd(II)S2Br2 (PEKSUT)

-60.00

10.14

-1.56

-5.65

19.14

-7.05

-

9

CdBr4 Cd(II)Br4(2-) (MAMCDB)

-153.10

5.72

-0.24

0.81

-0.69

-0.71

-

9

CdBr4 Cd(II)Br4(=)

-153.20

5.82

-0.14

0.91

-0.59

-0.61

-

9

Cd2C7N7 [Cd(II)2(CN)7](3-)

244.60

-8.81

-4.87

-2.41

-4.41

-4.41

-

9

In Indium (+++)

1272.00

3.37

-0.87

-0.87

-0.87

-0.87

-

3

In Indium, dication

624.00

-6.29

-6.39

-6.39

-6.39

-6.39

-

3

In Indium, cation

187.30

9.86

5.24

5.24

5.24

5.24

-

3

In Indium, atom

58.00

-8.48

0.00

0.00

0.00

0.00

-

1

InH Indium hydride

51.50

11.14

4.38

4.38

4.38

4.38

-

41

InC2H6 In(III)C2(+) (DMINBR)

183.00

37.76

24.96

15.37

15.28

15.28

-

9

InC3H9 In(III)C3 (TRMEIN)

18.30

17.20

19.12

4.15

3.52

3.52

-

9

InC3H9 Trimethyl indium

40.80

-5.29

-3.38

-18.34

-18.97

-18.97

-

15

InC4H12 In(III)C4(-) (CMEIND)

-11.60

9.78

26.34

7.54

6.14

6.14

-

9

InN6H18 In(III)(NH3)6

557.20

4.23

41.99

-3.90

-8.21

-8.21

-

9

InO Indium oxide

34.60

2.10

8.17

8.17

8.17

8.17

-

9

InHO Indium hydroxide

-18.90

-3.87

-12.18

-12.18

-12.18

-12.18

-

3

InH3O3 Indium tri-hydroxide

-123.70

7.03

0.44

0.77

0.41

0.41

-

9

InH12O6 In(III)(H2O)6

382.70

-1.06

14.64

-2.28

-4.87

-4.87

-

9

InC15H21O6 In(III)O6 (ACACIN)

-309.60

14.14

17.95

-5.35

-11.18

-11.20

-

9

InC18H12O6 In(III)(pc)3(3-)

-153.10

15.96

-19.47

-13.48

-18.99

-19.01

-

9

InC16N2H17O6 In(III)N2O6 (BPACIN)

-285.00

36.93

34.55

28.03

19.48

19.46

-

9

InC10N2H12O8 Indium(III)(EDTA)

-421.80

22.00

-4.10

-5.49

-12.62

-12.62

-

9

InC6O12 In(III)(Ox)3(3-)

-532.50

30.02

-7.97

-4.88

-7.72

-7.73

-

9

InF Indium fluoride

-48.60

1.64

-2.81

-2.81

-2.81

-2.81

-

41

InC2H6F2 In(III)F2C2(-) (CUPRIO)

-183.50

4.26

11.71

2.41

1.64

1.64

-

9

InF3 Indium trifluoride

-177.50

2.57

-0.06

0.11

-0.11

-0.11

-

9

InF6 In(III)F6(3-) (LORCIE)

-271.50

12.38

-13.57

-12.72

-13.51

-13.51

-

9

InS Indium(II) sulfide

56.90

16.92

-7.73

-7.73

-7.73

-7.73

-

3

InCH3SF2 InF2(CH3S)

-134.00

5.53

15.44

10.81

10.41

10.41

-

9

InC2H6SF2 InF2(Me2S)(+)

51.40

-13.58

1.61

-7.96

-8.67

-8.68

-

9

InCl Indium chloride, cation

202.90

-6.80

-17.29

-17.29

-17.29

-17.29

-

3

InCl Indium chloride

-18.00

6.91

-0.68

-0.68

-0.68

-0.68

-

41

InC10N2H22S2ClIn(III)S2N2Cl (TUPBAH)

-90.10

-3.24

8.48

-13.00

-17.80

-17.97

-

9

InC2H6Cl2 In(III)C2Cl2(-) (AQIFEL)

-127.40

10.02

10.79