Errors in Calculated Heats of Formation (kcal/mol)

(Home PM7 Accuracy Manual)

Empirical Chemical Name

Expt.

PM7

PM6

H Hydrogen, atom

52.10

0.00

0.00

a

H2 Hydrogen

0.00

-32.01

-25.73

b

He Helium, atom

0.00

0.00

0.00

a

Li Lithium, cation

163.91

-14.71

-16.89

c

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

81.20

11.48

3.04

d

Li Lithium, atom

38.41

0.00

0.00

a

LiH Lithium hydride

33.28

-0.70

9.09

c

Li2 Lithium dimer

51.60

-15.76

-20.58

c

Be Beryllium, atom

76.96

0.00

0.00

a

BeH Beryllium hydride, cation

276.40

-38.71

-24.76

e

BeH Beryllium hydride

75.60

-13.12

-6.19

c

BeH2 Beryllium dihydride

30.00

-11.32

13.69

e

LiBeH Lithium beryllium hydride

75.80

0.68

0.55

f

Be2 Beryllium, dimer

152.30

-2.13

-7.73

e

B Boron, cation

229.74

-13.29

32.07

g

B Boron, atom

135.70

-37.24

-5.54

g

BH Borane(1)

107.40

-4.85

-6.49

h

BH2 Borane(2)

81.30

-5.88

-4.42

i

BH3 Borane

23.90

-0.36

8.86

h

B2 Boron dimer

198.40

-42.46

0.71

h

B2H4 Diborane(4)

45.70

-7.02

11.64

j

B2H6 Diborane

8.50

4.14

5.59

c

B4H10 Tetraborane(10)

15.80

-10.18

-5.41

c

B5H9 Pentaborane(9)

17.50

7.21

12.74

c

B5H11 Pentaborane(11)

24.30

-6.18

-4.76

k

B6H10 Hexaborane(10)

22.60

1.42

3.36

c

B10H14 Decaborane(14)

7.10

-1.67

-14.06

k

C Carbon, atom

170.89

0.00

0.00

a

CH Methylidyne

142.40

-3.24

-0.95

l

CH2 Methylene, singlet

99.80

3.08

6.10

e

CH2 Methylene, triplet

99.80

-20.98

-25.47

m

CH3 Methyl, cation

261.00

-8.68

-3.70

n

CH4 Methane

-17.89

3.49

5.60

o

LiCH3 Methyl lithium

25.20

-2.26

-4.48

f

C2H2 Acetylene

54.34

2.80

2.41

o

C2H3 Vinyl, cation

266.00

-5.53

-4.49

p

C2H3 Vinyl

59.60

-1.61

-2.24

p

C2H4 Ethylene, cation

257.00

-11.31

-10.40

q

C2H4 Ethylene

12.45

1.41

3.26

o

C2H4 Methylmethylene

90.30

-11.41

-10.03

r

C2H5 Ethyl, cation

216.00

-1.51

-0.12

s

C2H5 Ethyl radical

25.00

-8.08

-7.80

t

C2H6 Ethane

-20.04

1.84

4.22

g

LiC2H Lithium acetylide

64.90

13.01

14.71

e

LiC2H3 LiCH=CH2

49.70

-6.09

-5.02

u

LiC2H5 Ethyl lithium

26.20

-8.27

-9.24

f

B4C2H6 C2B4H6

29.40

28.22

25.83

i

C3 Carbon, trimer

196.00

-13.86

-12.05

e

C3H3 Cyclopropenyl, cation

257.00

14.21

11.25

q

C3H3 Propynyl, cation

281.00

-1.13

-0.60

q

C3H4 Allene

45.63

-8.78

-8.11

o

C3H4 Cyclopropene

66.20

-2.99

-5.28

o

C3H4 Propyne

44.39

1.60

0.97

o

C3H5 Allyl, cation

226.00

2.53

4.17

q

C3H5 Cyclopropyl, cation

235.00

18.34

15.51

q

C3H5 Propenyl, cation

237.00

-8.30

-9.39

q

C3H5 Allyl

40.00

-8.64

-8.73

p

C3H6 Cyclopropane

12.73

-0.71

-1.48

o

C3H6 Propene

4.88

-0.69

0.74

o

C3H7 i-Propyl radical

16.80

-11.01

-11.02

t

C3H8 Propane

-24.83

1.74

3.86

o

LiC3H7 Isopropyl lithium

24.40

-11.14

-11.57

f

BC3H9 Trimethylborane

-29.30

5.41

5.08

h

C4 Carbon, tetramer

232.00

16.19

15.62

e

C4H2 Diacetylene

113.00

-0.29

-2.15

v

C4H4 Vinylacetylene

72.80

-3.09

-3.68

v

C4H6 1,2-Butadiene

38.80

-9.82

-8.66

o

C4H6 1,3-Butadiene

26.01

1.16

2.45

o

C4H6 1-Butyne

39.50

2.17

1.66

o

C4H6 2-Butyne

34.70

0.62

0.44

o

C4H6 Bicyclobutane

51.90

13.64

7.61

o

C4H6 Cyclobutene

37.45

-0.26

-3.69

w

C4H6 Methyl cyclopropene

58.20

-5.05

-8.05

o

C4H6 Methylenecyclopropane

47.92

-9.82

-12.09

o

C4H7 2-Butenyl, cation

200.00

4.92

4.78

q

C4H7 Cyclobutyl, cation

213.00

6.62

2.30

q

C4H8 1-Butene

-0.20

-0.10

1.43

o

C4H8 cis-2-Butene

-1.86

-2.25

-0.64

o

C4H8 Cyclobutane

6.78

-9.05

-10.29

o

C4H8 Isobutene

-4.30

-1.35

-0.75

o

C4H8 trans-2-Butene

-3.00

-2.08

-0.46

o

C4H9 Isobutyl, cation

176.00

-12.39

-16.13

q

C4H9 Isobutyl

4.50

-9.02

-9.52

t

C4H10 Isobutane

-32.41

3.46

4.90

o

C4H10 n-Butane, trans

-30.36

2.15

4.32

o

LiC4H9 n-Butyl lithium

9.50

-3.76

-5.08

i

LiC4H9 t-Butyl lithium

21.20

-21.09

-20.49

f

B2C4H6 C4B2H6

70.80

10.58

-0.81

i

C5H5 Cyclopentadienyl, anion

21.30

-9.07

-3.75

x

C5H6 Cyclopentadiene

32.10

0.20

-0.02

w

C5H8 1,2-Dimethyl cyclopropene

46.40

-2.95

-6.14

y

C5H8 1,4-Pentadiene

25.30

-2.91

-1.88

o

C5H8 1,cis-3-Pentadiene

19.10

-0.68

0.40

o

C5H8 1,trans-3-Pentadiene

18.10

-0.27

1.05

o

C5H8 Bicyclo(2.1.0)-pentane

37.30

-0.40

-5.83

y

C5H8 Cyclopentene

8.30

-2.92

-3.22

w

C5H8 Isoprene

18.00

0.51

1.34

z

C5H8 Methylene cyclobutane

29.10

-10.67

-13.98

aa

C5H8 Spiropentane

44.30

-5.82

-11.09

o

C5H9 Cyclopentyl, cation

188.00

-0.54

-2.29

bb

C5H10 2-Methyl-2-butene

-9.92

-3.55

-2.19

g

C5H10 cis-2-Pentene

-6.14

-2.75

-1.04

cc

C5H10 cis-Dimethylcyclopropane

1.30

-1.46

-3.46

y

C5H10 Cyclopentane

-18.30

-1.65

-1.83

w

C5H10 trans-2-Pentene

-7.90

-1.86

-0.04

o

C5H11 Neopentyl, anion

3.20

3.88

11.39

g

C5H12 Isopentane

-36.80

3.34

5.12

g

C5H12 n-Pentane

-35.10

1.81

4.08

o

C5H12 Neopentane

-40.30

4.77

5.28

o

C6H6 Benzene

19.81

3.15

4.38

o

C6H6 Fulvene

47.50

7.56

6.20

o

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

40.10

-0.09

1.07

g

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

41.10

0.05

1.00

g

C6H8 1,3-Cyclohexadiene

25.40

-5.19

-6.09

o

C6H8 1,4-Cyclohexadiene

25.00

-5.02

-6.27

z

C6H10 1,2-Dimethylcyclobutene

19.80

-3.34

-7.75

y

C6H10 1,5-Hexadiene

20.10

-2.92

-1.71

o

C6H10 1-Methyl cyclopentene

-1.05

-3.72

-4.49

g

C6H10 3-Methyl cyclopentene

2.31

-2.84

-3.48

g

C6H10 4-Methyl cyclopentene

3.50

-4.28

-5.04

g

C6H10 Bicyclopropyl

30.90

-1.42

-5.93

o

C6H10 Cyclohexene

-1.08

-2.27

-2.93

o

C6H11 Cyclohexyl, cation

177.00

1.13

-1.12

bb

C6H12 1-Hexene

-10.06

-0.38

1.26

g

C6H12 2,3-Dimethyl-1-butene

-15.74

0.96

2.09

g

C6H12 2,3-Dimethyl-2-butene

-16.80

-3.66

-2.93

g

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

-14.79

-2.22

-0.49

g

C6H12 4-Methyl-1-pentene

-11.82

0.52

1.88

g

C6H12 Cyclohexane

-29.49

2.06

1.98

w

C6H14 2,2-Dimethyl butane

-44.35

5.26

6.34

g

C6H14 2,3-Dimethyl butane

-42.49

4.41

6.10

g

C6H14 2-Methyl pentane

-41.66

3.01

4.94

g

C6H14 3-Methyl pentane

-41.10

3.28

5.43

z

C6H14 n-Hexane

-39.92

1.57

3.89

o

LiC6H5 Phenyl lithium

54.70

-9.71

-7.05

u

BC6H15 Triethylborane

-37.70

-3.95

-2.88

h

C7H7 Benzyl, cation

212.00

13.60

12.47

dd

C7H7 Tropylium, cation

209.00

9.41

6.52

ee

C7H8 Cycloheptatriene

43.20

-4.65

-5.82

w

C7H8 Norbornadiene

59.70

-0.56

-2.67

y

C7H8 Toluene

11.99

1.21

2.21

o

C7H12 1,2-Dimethyl cyclopentene

-9.89

-4.25

-4.91

g

C7H12 1-Ethyl cyclopentene

-5.98

-2.99

-3.28

g

C7H12 1-Methyl cyclohexene

-19.42

6.20

5.41

g

C7H12 Norbornane

-12.40

3.12

1.82

ff

C7H14 1,1-Dimethyl cyclopentane

-33.05

0.29

-0.84

g

C7H14 1,2-cis-Dimethyl cyclopentane

-30.96

0.13

-0.40

g

C7H14 1,2-trans-Dimethyl cyclopentane

-32.67

-0.02

-0.63

g

C7H14 1,3-cis-Dimethyl cyclopentane

-31.93

-0.70

-1.57

g

C7H14 1-Heptene

-14.89

-0.66

1.09

g

C7H14 Ethyl cyclopentane

-30.37

-0.84

-0.94

g

C7H14 Methyl-cyclohexane

-36.99

3.10

2.83

g

C7H16 2,2,3-Trimethyl butane

-48.69

5.59

6.77

g

C7H16 2,2-Dimethyl pentane

-49.29

4.89

6.17

g

C7H16 2,3-Dimethyl pentane

-47.62

5.21

7.27

g

C7H16 2,4-Dimethyl pentane

-48.30

5.36

6.30

g

C7H16 2-Methyl hexane

-46.60

2.85

4.88

g

C7H16 3,3-Dimethyl pentane

-48.17

5.80

7.40

g

C7H16 3-Ethyl pentane

-45.34

3.53

5.94

g

C7H16 3-Methyl hexane

-45.96

2.95

5.21

g

C7H16 n-Heptane

-44.85

1.39

3.81

o

C8H8 Cubane

148.70

-23.06

-42.16

o

C8H8 Cyclooctatetraene

70.70

-11.07

-12.29

z

C8H8 Styrene

35.30

1.81

2.92

o

C8H10 Ethylbenzene

7.15

1.33

3.01

o

C8H10 m-Xylene

4.14

-0.77

-0.16

o

C8H10 o-Xylene

4.56

-0.23

1.16

o

C8H10 p-Xylene

4.31

-0.61

0.36

o

C8H12 1,5-Cyclooctadiene

13.70

0.00

-0.89

g

C8H12 4-Vinyl cyclohexene

16.62

-3.59

-4.44

g

C8H14 1-Octyne

19.29

1.94

1.64

g

C8H14 2,5-Dimethyl 2,4-hexadiene

-4.59

-5.01

-4.57

g

C8H14 2-Octyne

15.24

0.37

0.29

g

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

-0.54

-5.29

-3.23

g

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

0.74

-9.47

-7.41

g

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

-0.92

-8.59

-6.05

g

C8H14 3-Octyne

14.94

1.24

1.26

g

C8H14 4-Octyne

14.36

1.66

1.45

g

C8H14 Bicyclo(2.2.2)-octane

-24.10

0.85

-1.38

ff

C8H16 1-Octene

-19.82

-0.83

1.02

g

C8H16 Ethylcyclohexane

-41.05

2.58

2.76

g

C8H18 2,2,3,3-Tetramethyl butane

-53.99

6.62

7.39

g

C8H18 2,2,3,3-Tetramethylbutane

-53.83

6.46

7.23

o

C8H18 2,2,3-Trimethyl pentane

-52.60

4.90

6.43

g

C8H18 2,2,4-Trimethyl pentane

-53.57

4.40

5.48

g

C8H18 2,2-Dimethyl hexane

-53.71

4.16

5.59

g

C8H18 2,3,3-Trimethyl pentane

-51.73

5.43

7.02

g

C8H18 2,3,4-Trimethyl pentane

-51.97

6.31

7.49

g

C8H18 2,3-Dimethyl hexane

-51.13

3.50

5.70

g

C8H18 2,4-Dimethyl hexane

-52.44

3.85

5.87

g

C8H18 2,5-Dimethyl hexane

-53.21

4.02

5.79

g

C8H18 2-Methyl heptane

-51.50

2.64

4.78

g

C8H18 3,3-Dimethyl hexane

-52.61

4.96

6.70

g

C8H18 3,4-Dimethyl hexane

-50.91

4.45

6.48

g

C8H18 3-Ethyl hexane

-50.40

3.29

6.14

g

C8H18 3-Ethyl-2-methyl pentane

-50.48

4.13

6.57

g

C8H18 3-Ethyl-3-methyl pentane

-51.38

6.94

8.61

g

C8H18 3-Methyl heptane

-50.82

2.67

5.07

g

C8H18 4-Methyl heptane

-50.69

2.47

4.87

g

C8H18 n-Octane

-49.86

1.30

3.82

o

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

-32.20

22.73

6.38

i

C9H10 alpha-Methyl styrene

28.27

-1.31

-0.05

g

C9H10 Cyclopropyl benzene

36.02

1.49

-0.12

g

C9H18 1,3,5-Trimethyl cyclohexane

-51.48

4.77

4.27

g

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

-49.37

3.95

3.37

g

C9H20 3,3-Diethylpentane

-55.41

5.17

8.17

o

C9H20 n-Nonane

-54.66

1.00

3.62

o

BC9H21 Tri-isopropylborane

-60.10

-1.33

-0.07

o

BC9H21 Tripropylborane

-56.60

-0.03

1.75

gg

C10H8 Azulene

73.50

5.63

2.70

o

C10H8 Naphthalene

36.05

3.67

4.03

o

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

134.30

5.21

-2.78

g

C10H10 1-Butynl benzene

59.42

3.97

3.32

g

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

53.10

-0.87

-5.89

g

C10H10 Bulvalene

79.85

-9.71

-17.78

g

C10H10 Diisopropenyldiacetylene

118.10

-0.41

-3.00

g

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

74.00

-2.52

-11.83

g

C10H12 1,2,6,7-Cyclodecatetraene

85.11

-23.31

-23.82

g

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

72.30

-8.22

-16.09

g

C10H12 Tetralin

6.22

-1.49

-1.98

g

C10H14 (1-Methylpropyl) benzene

-4.17

2.69

4.76

g

C10H14 (2-Methylpropyl) benzene

-5.15

2.42

4.01

g

C10H14 1,2,3,4-Tetramethyl benzene

-8.61

-1.94

-1.26

g

C10H14 1,2,3,4-Tetramethylfulvene

19.90

-3.76

-5.11

g

C10H14 1,2,3,5-Tetramethyl benzene

-10.33

-3.22

-1.87

g

C10H14 1,2,4,5-Tetramethyl benzene

-11.30

-1.62

-0.59

g

C10H14 tert-Butyl benzene

-5.42

4.19

5.51

g

C10H14 Tetrahydrotriquinacene

3.00

-3.58

-8.52

g

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

-5.90

-5.62

-6.00

g

C10H16 Adamantane

-31.90

3.26

-1.27

hh

C10H16 Camphene

-6.80

5.10

3.11

g

C10H16 Perhydrotriquinacene

-24.46

-2.00

-6.80

g

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

-26.48

0.55

-0.54

g

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

-26.58

-2.62

-2.96

g

C10H18 cis-Decalin

-40.45

6.55

4.30

g

C10H18 Spiro(4-5)decane

-34.68

-2.44

-4.64

g

C10H18 trans-Decalin

-43.54

3.12

1.27

g

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

-39.90

3.21

4.10

g

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

-30.30

0.85

0.39

g

C10H20 1-Decene

-29.78

-1.08

0.98

g

C10H20 Butyl cyclohexane

-50.95

2.25

2.64

g

C10H20 Pentyl cyclopentane

-45.15

-1.48

-1.24

g

C10H22 2,2,5,5-Tetramethylhexane

-68.00

7.04

7.89

g

C10H22 3,3,4,4-Tetramethylhexane

-63.46

9.92

11.36

g

C10H22 n-Decane

-59.67

0.91

3.62

g

C11H16 Pentamethylbenzene

-16.10

-2.90

-2.06

g

C11H22 1,1,4-Trimethylcycloheptane

-50.26

2.49

1.53

g

C11H22 Hexyl cyclopentane

-50.07

-1.66

-1.32

g

C11H22 Pentyl cyclohexane

-55.88

2.01

2.55

g

C11H24 Undecane

-64.60

0.74

3.55

g

C12H8 Acenaphthylene

61.60

10.55

8.78

g

C12H8 Biphenylene

100.48

5.79

-2.14

g

C12H10 Acenaphthene

37.40

1.11

-0.45

g

C12H10 Biphenyl

43.53

2.07

3.49

o

C12H18 Hexamethylbenzene

-18.50

-6.12

-5.37

g

C12H24 Hexylcyclohexane

-60.80

1.79

2.43

g

C12H26 n-Duodecane

-69.24

0.28

3.19

o

BC12H27 Tri-isobutylborane

-67.00

-1.86

-5.64

o

BC12H27 Tri-s-butylborane

-58.00

-17.86

-15.40

o

BC12H27 Tributylborane

-68.60

-4.59

-2.58

o

C13H10 Fluorene

41.83

7.19

5.93

g

C13H28 Tri-t-butylmethane

-56.20

6.74

4.02

g

C13H28 Tridecane

-74.45

0.38

3.39

g

C14H10 Anthracene

55.20

5.18

4.29

o

C14H10 Diphenylethyne

92.00

8.61

7.66

g

C14H10 Phenanthrene

49.50

5.08

4.78

o

C14H12 9,10-Dihydro-phenanthrene

37.07

0.04

-0.34

g

C14H12 9-Methyl-9H-fluorene

35.38

7.95

7.29

g

C14H12 Octalene

131.80

-26.44

-28.46

g

C14H12 Stilbene

53.36

6.35

7.33

g

C14H14 1,2,3,4-Tetrahydrophenanthrene

22.07

0.68

-0.51

g

C14H14 4,4'-Dimethylbiphenyl

26.60

-0.51

0.64

g

C14H14 Bibenzyl

32.41

2.01

3.65

g

C14H16 1,4,5,8-Tetramethynaphthalene

19.50

-3.95

-4.22

g

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

-8.90

-4.05

-6.45

g

C14H20 Diadamantane

-34.87

2.80

-5.08

g

C14H24 1,3,5,7-Tetramethyladamantane

-68.00

8.83

2.79

g

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

-40.22

-7.03

-5.88

g

C14H28 Cyclotetradecane

-57.18

-7.88

-7.34

g

C14H28 n-Nonylcyclopentane

-64.85

-2.19

-1.54

g

C14H28 Octylcyclohexane

-70.65

1.43

2.28

g

C14H30 3,3,4,4-Tetraethylhexane

-63.46

5.98

7.10

g

C14H30 Octamethylhexane

-59.35

5.08

4.57

g

C14H30 Tetradecane

-79.38

0.21

3.32

g

C15H12 4-Methylphenanthrene

46.80

3.37

3.11

g

C15H22 1-Methyldiadamantane

-39.85

1.85

-6.00

g

C15H22 3-Methyladamantane

-37.60

0.26

-7.25

g

C15H22 4-Methyldiadamantane

-43.53

3.94

-4.53

g

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

-24.90

0.79

0.64

g

C15H30 n-Nonylcyclohexane

-75.58

1.26

2.21

g

C15H32 Pentadecane

-84.81

0.54

3.75

g

C16H10 Fluoranthene

69.78

9.20

6.94

g

C16H10 Pyrene

53.94

8.65

7.54

g

C16H14 2,7-Dimethylphenanthrene

34.20

0.79

0.03

g

C16H14 4,5,9,10-Tetrahydropyrene

21.60

5.69

3.53

g

C16H14 9,10-Dimethylphenanthrene

40.00

-0.06

-0.15

g

C16H16 (2.2)Metaparacyclophane

52.18

-8.87

-5.69

g

C16H16 [2.2]Metacyclophane

40.70

0.91

4.32

g

C16H16 [2.2]Paracyclophane

58.48

-10.85

-7.52

g

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

9.73

-0.10

-4.00

g

C16H28 Tricyclo[8.2.2.2]-hexadecane

-36.40

3.60

-2.41

g

C16H32 1-Hexadecene

-59.37

-2.10

0.55

g

C16H32 Decylcyclohexane

-80.51

1.08

2.13

g

C16H32 n-Undecylcyclopentane

-74.70

-2.54

-1.71

g

C17H34 n-Dodecylcyclopentane

-79.63

-2.72

-1.78

g

C17H34 Undecylcyclohexane

-85.43

0.90

2.04

g

C17H36 Heptadecane

-94.15

-0.33

3.08

g

C18H14 p-Terphenyl

66.60

1.40

3.29

g

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

68.00

-9.31

-2.99

g

C18H18 3,4,5,6-Tetramethylphenanthrene

38.30

-9.96

-7.71

g

C18H20 [3.3]Paracyclophane

30.92

-12.16

-7.34

g

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

13.70

4.62

9.08

g

C18H36 Dodecylcyclohexane

-90.36

0.73

1.98

g

C18H36 n-Tridecylcyclopentane

-84.55

-2.91

-1.86

g

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

-59.90

4.40

0.28

g

C18H38 Octadecane

-99.08

-0.50

3.01

g

BC18H15 Triphenylborane

63.90

-6.66

0.48

i

BC18H33 Tricyclohexylborane

-60.30

-15.59

-18.44

i

BC18H39 Tri-n-hexylborane

-94.40

-9.71

-6.81

o

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

61.90

-3.61

-1.56

g

C19H38 n-Tetradecylcyclopentane

-89.48

-3.07

-1.94

g

C19H38 n-Tridecylcyclohexane

-95.28

0.55

1.90

g

C19H40 Nonadecane

-104.00

-0.68

2.92

g

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

76.90

2.72

3.16

g

C20H16 3,9-Dimethylbenz[a]anthracene

45.10

8.60

7.00

g

C20H16 5,6-Dimethyl chrysene

62.70

-2.36

-2.38

g

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

66.30

-2.62

-2.61

g

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

3.40

8.66

6.63

g

C20H30 Hexacyclopropylethane

111.50

3.38

-10.88

g

C20H36 Tetra-tert-butyltetrahedrane

6.20

19.05

9.98

g

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

-71.60

-9.91

-8.89

g

C20H40 Tetradecylcyclohexane

-100.21

0.37

1.82

g

C20H42 Eicosane

-108.93

-0.85

2.86

g

C21H26 1,8-Paracyclophane

6.90

-3.04

2.30

g

C21H42 Hexadecylcyclopentane

-99.33

-2.23

-1.18

g

C21H42 Pentadecylcyclohexane

-105.14

0.90

2.44

g

BC21H45 Tri-n-heptylborane

-108.70

-10.74

-7.52

o

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

26.60

-3.63

0.05

g

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

-50.40

-3.97

-2.42

g

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

-58.40

4.46

6.52

g

C22H44 n-Hexadecylcyclohexane

-110.06

0.01

1.66

g

C24H18 p-Quaterphenyl

91.40

-1.05

1.35

g

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

10.40

-2.30

2.88

g

C24H32 6,6'-Paracyclophane

-18.50

2.89

8.06

g

BC24H51 Tri-n-octylborane

-123.00

-11.76

-8.23

o

C25H20 Tetraphenylmethane

93.90

2.91

11.10

g

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

95.40

5.98

7.79

ii

C26H22 1,1,1,2-Tetraphenylethane

87.30

2.47

11.53

g

C26H22 1,1,2,2-Tetraphenylethane

85.40

0.52

9.00

g

C26H26 Pentacyclo hexacosa nonane

78.00

-14.09

-5.81

g

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

-33.30

2.91

8.10

g

C26H54 11-n-butyl docosane

-141.80

2.58

6.91

g

C26H54 5-n-butyl docosane

-140.40

1.27

5.52

g

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

94.30

-0.44

2.87

ii

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

16.60

-6.01

-1.36

g

C31H64 11-Decyl heneicosane

-167.30

1.24

6.83

g

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

-60.60

1.35

11.91

g

C32H66 Dotriacontane

-166.50

-4.51

0.38

g

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

-50.80

-15.22

-1.88

g

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

-58.60

-21.23

-5.61

g

N Nitrogen, cation

448.30

-10.30

-4.76

g

N Nitrogen, atom

113.00

0.00

0.00

a

NH2 Amidogen

45.50

-3.06

-1.08

e

NH3 Ammonia

-11.00

6.74

7.86

e

NH4 Ammonium, cation

155.00

-0.19

-3.10

jj

LiNH2 LiNH2

8.40

9.62

1.89

f

BNH6 BH3-NH3

-11.70

-12.84

-6.66

i

CN Cyanide

104.00

-0.24

-1.72

e

CNH Hydrogen cyanide

32.30

-2.45

0.94

e

CNH4 CH2-NH2, cation

178.00

3.13

4.95

t

CNH4 CH3-NH.

37.00

-1.83

0.50

t

CNH4 CH3NH, anion

30.50

0.83

7.38

x

CNH5 Methylamine

-5.50

2.07

3.10

o

LiCN Lithium isocyanide

32.60

-4.53

-1.55

u

C2NH3 Acetonitrile

17.70

0.51

2.81

g

C2NH3 Methyl isocyanide

39.08

-0.17

6.39

g

C2NH5 Ethyleneimine (Azirane)

30.20

2.09

-0.64

o

C2NH6 Dimethyl nitrogen, anion

24.70

-0.55

6.16

x

C2NH7 Dimethylamine

-4.43

0.19

1.35

o

C2NH7 Ethylamine

-11.40

0.06

0.23

o

B2C2NH11 N,N-Dimethylamine diborane

-27.90

7.57

13.65

o

C3NH3 Acrylonitrile

44.10

-0.35

1.89

o

C3NH5 Ethyl cyanide

12.10

1.52

3.92

v

C3NH7 Cyclopropylamine

18.42

-0.34

-3.99

g

C3NH9 Isopropylamine

-20.00

2.41

1.69

o

C3NH9 n-Propylamine

-16.80

0.58

1.08

o

C3NH9 Trimethylamine

-5.67

-0.52

1.23

o

BC3NH12 Trimethyamine-Borane adduct

-20.30

-12.34

-5.94

h

BC3NH12 Trimethylborane-Ammonia adduct

-54.10

0.91

3.12

h

C4NH5 (E)-2-Butenenitrile

33.63

-0.54

1.52

g

C4NH5 (Z)-2-Butenenitrile

32.03

1.18

3.23

g

C4NH5 3-Butenenitrile

37.70

-0.03

1.66

g

C4NH5 Pyrrole

25.90

0.56

-0.15

o

C4NH7 Butanenitrile

7.45

0.99

3.31

g

C4NH7 Isobutane nitrile

5.60

2.37

4.40

z

C4NH9 Pyrrolidine

-0.80

-4.76

-7.13

o

C4NH11 2-Butylamine

-25.40

3.57

3.17

g

C4NH11 2-Methyl-1-propylamine

-23.57

4.32

4.59

g

C4NH11 N-Butylamine

-22.70

3.56

4.34

g

C4NH11 t-Butylamine

-28.90

4.70

2.80

o

C5NH5 Pyridine

34.60

-2.86

-0.67

o

C5NH7 N-Methyl pyrrole

24.60

1.14

0.37

z

C5NH9 1,2,3,6-Tetrahydropyridine

7.10

3.68

0.75

g

C5NH9 2-Cyanobutane

0.58

2.80

5.09

g

C5NH9 Butyl cyanide

2.65

0.86

3.18

g

C5NH9 t-Butylnitrile

-0.79

2.26

3.58

g

C5NH11 Cyclopentylamine

-13.11

0.30

-1.76

g

C5NH11 Piperidine

-11.30

-2.54

-4.84

z

C5NH13 N-Methyl-n-butylamine

-25.90

5.79

6.92

g

C6NH7 1-Cyclopentenecarbonitrile

37.38

-3.02

-2.78

g

C6NH7 2-Cyclopentenecarbonitrile

33.90

3.44

3.28

g

C6NH7 2-Methyl pyridine

23.65

-1.93

-0.49

g

C6NH7 3-Methyl pyridine

24.76

-2.69

-0.37

g

C6NH7 4-Methyl pyridine

24.80

-3.51

-1.78

g

C6NH7 Aniline

20.80

0.60

1.34

o

C6NH9 2,5-Dimethyl-1H-pyrrole

9.50

-1.96

-4.02

g

C6NH9 Cyclopentanecarbonitrile

11.70

-1.01

-1.06

g

C6NH13 2-Methylpiperidine

-20.19

4.13

1.77

g

C6NH13 Cyclohexamethylenimine

-10.80

-4.51

-7.29

g

C6NH13 Cyclohexanamine

-25.07

4.63

2.74

g

C6NH15 Di-n-propylamine

-27.84

1.72

2.80

g

C6NH15 Diiospropylamine

-32.58

1.97

0.21

g

C6NH15 Triethylamine

-22.06

1.00

-0.95

o

BC6NH18 Trimethylborane-Trimethylamine

-52.60

-3.55

2.31

h

C7NH5 Phenyl cyanide

51.50

2.03

3.77

o

C7NH9 1-Cyclohexenecarbonitrile

24.27

0.84

0.85

g

C7NH9 2,6-Dimethylpyridine

13.42

-1.76

-1.14

g

C7NH9 2-Cyclohexenecarbonitrile

26.22

2.27

1.99

g

C7NH9 Benzylamine

20.98

0.12

-0.12

g

C7NH9 m-Toluidine

14.60

-3.29

-3.26

g

C7NH9 N-Methylaniline

20.10

1.93

2.33

g

C7NH9 o-Toluidine

12.70

0.46

0.85

g

C7NH9 p-Toluidine

9.99

2.33

2.48

g

C7NH11 Cyclohexanecarbonitrile

-0.85

3.84

3.89

g

C7NH13 Hexahydro-1H-pyrrolizine

-0.93

-7.78

-13.03

g

C7NH13 n-Heptanenitrile

-7.40

0.71

3.26

g

C7NH17 Isopropylbutylamine

-39.44

5.67

5.60

g

C8NH11 1-Norbornylcyanide

17.98

2.58

1.12

g

C8NH11 1-Norbornylisocyanide

39.60

-3.35

-1.76

g

C8NH11 5-Ethyl-2-methyl-pyridine

8.34

0.15

2.20

g

C8NH11 N,N-Dimethyl aniline

24.02

-0.81

0.03

g

C8NH11 N-Ethyl aniline

13.40

0.92

0.79

g

C8NH15 3-Azabicyclo[3.2.2]nonane

-10.44

-2.09

-7.39

g

C8NH15 n-Heptyl cyanide

-12.10

0.29

2.96

g

C8NH17 N-(2-Methylpropylidene)-butylamine

-21.80

0.73

4.72

g

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

-43.21

6.11

6.67

g

C8NH19 Di-sec-butylamine

-43.88

3.69

2.79

g

C8NH19 Dibutylamine

-40.89

4.83

6.01

g

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

-41.80

5.42

6.30

g

C8NH19 n-Octylamine

-41.46

1.92

3.08

g

C9NH7 Isoquinoline

48.90

-0.31

1.16

g

C9NH7 Quinoline

47.92

1.77

2.78

g

C9NH9 2,6-Dimethylbenzonitrile

34.94

-1.63

-0.13

g

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

36.20

-1.90

-3.43

g

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

36.60

-2.49

-4.01

g

C9NH11 1,2,3,4-Tetrahydroquinoline

19.60

-2.80

-4.87

g

C9NH11 5,6,7,8-Tetrahydroquinoline

16.96

-4.14

-3.89

g

C9NH13 N,N-Dimethyl m-toluidine

17.40

-4.10

-3.85

g

C9NH13 N,N-Dimethyl p-toluidine

16.50

-2.16

-1.39

g

C9NH13 N-Ethyl m-toluidine

7.29

-2.99

-3.65

g

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

-15.90

-5.00

-10.92

g

C9NH17 Decahydro trans-quinoline

-26.99

-0.37

-4.47

g

C9NH19 2,2,6,6-Tetramethyl piperidine

-38.22

1.78

-3.89

g

C10NH9 2-Methyl-quinoline

38.03

1.64

1.79

g

C10NH9 4-Methyl-quinoline

38.74

1.03

2.01

g

C10NH9 6-Methyl-quinoline

38.48

1.48

2.13

g

C10NH9 8-Methyl-quinoline

40.08

0.40

1.53

g

C10NH11 2,4,6-Trimethyl-benzonitrile

25.43

-2.47

-1.70

g

C10NH11 2,4,6-Trimethylphenyl isocyanide

56.60

-15.26

-10.44

g

C10NH15 N,N-Diethyl aniline

14.80

-5.47

-5.43

g

C10NH19 n-Nonyl cyanide

-21.90

-0.10

2.77

g

C11NH11 2,6-Dimethyl quinoline

28.90

1.12

1.05

g

C11NH11 2,7-Dimethyl quinoline

29.11

0.68

0.35

g

C11NH15 1-Adamantyl cyanide

-1.80

2.60

-1.96

g

C11NH15 1-Adamantyl isocyanide

17.48

-0.82

-2.71

g

C11NH17 2-Methyl-6-t-butylaniline

-10.70

4.32

4.19

g

C11NH21 n-Undecanenitrile

-27.10

0.00

2.97

g

C12NH9 Carbazole

50.10

5.97

3.23

g

C12NH11 2-Biphenylamine

44.08

-0.43

0.54

g

C12NH11 Biphenylamine

48.20

2.12

1.44

g

C12NH23 2-n-Butyl-2-methylhexanenitrile

-31.84

0.34

3.63

g

C13NH9 6,7-Benzoquinoline

58.20

5.96

6.61

g

C13NH9 a-Benzoquinoline

59.85

4.11

4.52

g

C13NH9 Acridine

65.46

6.24

5.45

g

C13NH9 Benzo[f]quinoline

55.90

8.66

8.80

g

C13NH9 Phenanthridine

57.48

6.68

7.33

g

C13NH11 N-Methylcarbazole

47.60

8.13

6.25

g

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

22.30

3.47

0.20

g

C14NH13 9-Ethyl-9H-carbazole

40.56

7.32

5.37

g

C14NH27 Tetradecanenitrile

-41.78

-0.63

2.64

g

C16NH35 Dioctylamine

-76.53

-0.35

1.61

g

C18NH15 Triphenylamine

78.10

1.30

1.88

g

C24NH51 Trioctylamine

-114.00

0.26

4.36

g

N2 Nitrogen

0.00

32.99

40.57

b

N2H2 Diazene

36.00

7.51

12.18

kk

N2H4 Hydrazine

22.80

-7.49

-7.57

e

CN2H2 Diazomethane

71.00

-15.03

-12.98

o

CN2H2 N=N-CH2-

79.00

14.87

17.14

ll

CN2H6 Methylhydrazine

22.60

-8.16

-8.53

o

C2N2 Cyanogen

73.80

-2.31

0.36

o

C2N2H8 1,1-Dimethylhydrazine

20.00

-7.18

-7.50

o

C2N2H8 1,2-Dimethylhydrazine

22.00

-8.47

-8.82

o

C2N2H8 Ethylenediamine

-4.10

1.05

-0.49

g

C3N2H4 1H-Pyrazole

42.90

1.89

-0.07

g

C3N2H4 Imidazole

31.76

1.46

2.27

g

C3N2H10 1,2-Propanediamine

-12.81

1.44

-0.33

g

C4N2 Dicyanoacetylene

126.50

0.11

1.67

o

C4N2H2 Fumaronitrile

81.30

-3.72

-1.55

o

C4N2H4 1,3-Diazine

47.00

-6.80

-1.88

o

C4N2H4 Pyrazine

46.90

-2.55

0.65

o

C4N2H4 Pyridazine

66.50

-13.35

-11.32

o

C4N2H4 Succinonitrile

50.11

-1.37

0.77

g

C4N2H6 2-Methyl-1H-imidazole

21.50

2.26

1.95

g

C4N2H8 (Dimethylamino) acetonitrile

27.34

0.88

2.29

g

C4N2H8 1,4,5,6-Tetrahydropyrimidine

13.20

-0.82

0.11

g

C4N2H10 Piperazine

6.00

-0.79

-4.63

g

C5N2H6 2-Aminopyridine

28.23

-0.05

2.34

g

C5N2H6 3-Aminopyridine

34.46

-3.04

-1.79

g

C5N2H6 4-Aminopyridine

31.05

-3.20

-1.61

g

C5N2H6 Dimethyl propanedinitrile

47.12

-1.95

-0.35

g

C5N2H8 2-Ethyl-1H-imidazole

16.30

2.51

2.63

g

C5N2H10 Diethylcyanamide

15.20

3.86

5.76

g

C5N2H12 Butylmethyldiazene

18.86

-5.19

-1.43

g

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

-8.29

1.70

2.02

g

C6N2H4 2-Cyanopyridine

67.09

0.38

2.14

g

C6N2H4 3-Cyanopyridine

66.42

-2.48

0.24

g

C6N2H4 4-Cyanopyridine

67.76

-2.86

-0.54

g

C6N2H8 2,3-Dimethyl pyrazine

30.11

-4.24

-1.63

g

C6N2H8 Hexanedinitrile

35.70

0.36

3.24

g

C6N2H8 Phenylhydrazine

48.49

-4.84

-6.64

g

C6N2H12 3(Dimethylamino) propanenitrile

21.60

-5.65

-3.81

g

C6N2H12 Tetramethyldiazetine

35.90

9.18

3.62

g

C6N2H12 Triethylenediamine

11.50

-0.66

-6.38

g

C6N2H14 1,2-Diisopropyldiazene

8.60

-1.87

-0.55

g

C6N2H14 Dipropyldiazene

12.40

-4.16

-0.57

g

C7N2H6 1H-Benzimidazole

43.43

8.07

7.68

g

C7N2H6 1H-Indazole

58.08

4.99

2.00

g

C7N2H10 1-Methyl-1-phenylhydrazine

50.38

-4.56

-6.67

g

C7N2H10 t-Butylmalononitrile

30.29

3.39

4.86

g

C7N2H10 Trimethyl pyrazine

17.80

-3.01

-0.38

g

C7N2H12 1-Piperidineacetonitrile

19.80

3.11

1.75

g

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

9.40

-4.14

-6.73

g

C8N2H4 m-Dicyanobenzene

86.69

-0.46

1.81

g

C8N2H4 o-Dicyanobenzene

87.83

-0.01

2.29

g

C8N2H4 p-Dicyanobenzene

85.64

0.39

2.73

g

C8N2H6 Phthalazine

78.85

-9.44

-7.71

g

C8N2H6 Quinazoline

58.10

-0.09

3.74

g

C8N2H6 Quinoxaline

57.43

5.65

7.36

g

C8N2H12 n-Pentylmalonodinitrile

32.45

-1.09

1.52

g

C8N2H12 Tetramethylbutanedinitrile

24.05

1.35

3.52

g

C8N2H12 Tetramethylpyrazine

13.10

-6.39

-3.90

g

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

22.08

-7.34

-11.05

g

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

10.00

-12.08

-13.82

g

C8N2H18 Di-n-butyldiazene

2.19

-3.78

-0.15

g

C8N2H18 Di-tert-butyldiazene

-8.70

2.64

2.35

g

C8N2H20 1,2-Dibutylhydrazine

-14.20

-4.62

-5.97

g

C9N2H8 3-Quinolinamine

49.81

-0.44

-0.50

g

C9N2H8 5-Quinolinamine

50.33

-1.52

-1.01

g

C9N2H8 6-Quinolinamine

49.26

-1.13

-1.31

g

C9N2H8 8-Quinolinamine

44.84

-1.75

3.18

g

C9N2H18 2-(Diethylamino)-pentanenitrile

-1.10

1.65

3.37

g

C10N2H8 2,2-Bipyridyl

69.10

-2.65

-0.93

g

C10N2H8 2,4-Bipyridyl

67.93

-1.33

0.82

g

C10N2H8 4,4'-Bipyridine

70.05

-6.05

-2.95

g

C10N2H10 2,3-Dimethyl quinoxaline

41.32

2.62

3.87

g

C10N2H12 alpha N,N-dimethylamino phenylacetonitrile

52.66

-5.76

-4.29

g

C10N2H16 Ethyl(1,1-dimethylpropyl)malonodinitrile

14.64

5.79

8.95

g

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

15.31

2.90

6.45

g

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

18.96

3.52

6.12

g

C12N2H8 Phenazine

80.90

5.32

4.74

g

C12N2H8 Phenazone

89.90

-3.66

-3.85

g

C12N2H10 cis-Azobenzene

107.70

-17.67

-15.75

g

C12N2H10 Diphenyl diazene

96.90

-1.56

-0.99

g

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

50.02

-4.19

-3.35

g

C12N2H20 1,(1-Piperidinyl) cyclohexanecarbonitrile

0.84

4.06

0.10

g

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

-18.00

-5.81

1.70

i

C13N2H16 a-Phenyl-1-piperidineacetonitrile

45.43

3.13

1.73

g

LiC14N2H25 Li(I)N2C5 (FAGCAR)

26.60

-18.03

-14.15

i

C18N2H12 2,2'-Biquinoline

101.80

0.78

0.38

g

C20N2H36 Tetraisobutylsuccinonitrile

-26.70

-6.48

-0.38

g

N3 Azide

99.00

7.94

10.63

mm

N3H Hydrazoic acid

70.30

2.96

3.81

nn

B3N3H6 Borazole

-122.20

0.57

0.31

h

C3N3H3 1,3,5-Triazine

53.98

-4.53

5.10

g

C5N3H Ethylenetricarbonitrile

124.40

-7.62

-5.06

g

C5N3H3 1,1,1-Ethanetricarbonitrile

100.97

-6.19

-4.71

g

BC6N3H18 Trisdimethylaminoborane

-65.90

7.64

13.88

o

C9N3H3 1,3,5-Tricyanobenzene

121.80

-0.99

1.79

g

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

129.24

-4.59

-2.94

g

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

94.30

6.50

8.34

g

LiC15N3H28 Li(I)N3C (DANKUY)

18.90

-2.72

-2.10

i

CN4H2 1-H Tetrazole

76.60

-1.55

3.78

g

CN4H2 2-H-Tetrazole

79.95

-3.60

-0.04

o

C6N4 Tetracyanoethylene

168.50

-10.47

-7.76

g

C6N4H12 1,3,5,7-Tetraazaadamantane

47.60

-16.19

-19.63

g

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

50.10

-7.07

-11.37

i

C3N6H6 Melamine

12.40

20.07

30.09

o

O Oxygen, atom

59.56

0.00

0.00

a

HO Hydroxyl radical

9.50

-2.24

3.82

mm

HO Hydroxide, anion

-33.20

-0.65

0.17

x

H2O Water

-57.80

0.00

3.49

e

H3O Hydronium, cation

138.90

12.41

8.25

e

LiO Lithium oxide (LiO)

18.10

0.18

-3.95

c

LiHO Lithium hydroxide

-56.90

-2.31

-1.19

c

Li2O Lithium oxide (Li2O)

-38.40

-7.78

-16.43

c

BeHO Beryllium hydroxide

-27.40

7.10

-1.23

e

Be2O Beryllium oxide

-15.00

26.09

2.22

e

BO Boron oxide

6.00

-10.77

-17.51

h

BH3O Hydroxyborane

-69.40

6.23

6.81

k

CO Carbon monoxide

-26.42

8.11

12.70

e

CHO HCO, cation

199.00

-16.64

-16.52

mm

CHO HCO

10.40

-12.94

-13.98

e

CH2O Formaldehyde

-25.95

0.41

5.25

o

CH3O CH2OH, cation

168.00

-0.28

-0.40

q

CH3O Methoxy, radical

-0.50

-2.10

1.40

t

CH3O Methoxy, anion

-36.00

4.03

2.01

x

CH4O Methanol

-48.10

-0.84

-0.25

o

LiCH3O Lithium methoxide

-53.90

1.90

3.28

u

BCH3O BH3CO

-26.60

-15.77

-2.96

h

C2H2O Ketene

-11.40

-7.37

-7.09

o

C2H4O Acetaldehyde

-39.73

-1.40

1.54

o

C2H4O Ethylene oxide

-12.58

1.32

2.52

o

C2H5O Ethoxy, anion

-47.50

3.33

1.22

x

C2H6O Dimethyl ether

-43.99

-1.01

-1.79

o

C2H6O Ethanol

-56.20

0.33

1.31

o

C3H6O Acetone

-51.99

-3.48

-2.45

o

C3H6O Propanal

-45.50

-0.45

3.02

o

C3H6O Trimethylene oxide

-19.25

-6.12

-9.83

o

C3H8O Isopropanol

-65.10

-2.07

-2.06

o

C3H8O Methyl ethyl ether

-51.70

-0.24

-0.50

z

C3H8O Propanol

-61.20

-0.99

-0.22

o

C4H4O Acetyl acetylene

15.60

0.86

0.39

z

C4H4O Furan

-8.30

2.64

0.00

o

C4H6O 2,3-Dihydrofuran

-17.27

-7.82

-10.01

g

C4H6O Crotonaldehyde

-24.00

-1.40

1.16

z

C4H6O Divinyl ether

-3.27

-3.80

-4.01

o

C4H8O Butanal

-48.90

-1.91

1.46

o

C4H8O Isobutanal

-51.60

0.47

4.01

z

C4H8O Methyl ethyl ketone

-57.10

-2.31

-0.37

z

C4H8O Tetrahydrofuran

-44.02

-4.95

-7.35

o

C4H10O Diethyl ether

-60.30

1.44

1.78

o

C4H10O t-Butanol

-74.70

-0.04

-0.41

o

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

-31.10

-4.84

-6.77

g

C5H8O 2-Ethylacrolein

-31.40

3.26

6.99

g

C5H8O 3,4-Dihydro-2H-pyran

-27.00

-7.54

-9.81

g

C5H8O 3-Penten-2-one

-32.60

-7.81

-6.67

g

C5H8O Cyclopentanone

-46.03

-7.60

-7.89

o

C5H10O Diethyl ketone

-61.60

-1.70

1.26

z

C5H10O Tetrahydropyran

-53.40

-2.60

-4.97

o

C5H12O t-Butyl methyl ether

-67.80

-0.39

-1.96

z

C6H5O Phenoxy, anion

-40.50

-10.36

-10.62

x

C6H6O Phenol

-23.04

0.88

1.87

o

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

-42.60

-7.75

-8.66

g

C6H10O Cyclohexanone

-54.04

-5.50

-5.79

o

C6H12O Methyl neopentyl ketone

-76.60

6.46

8.75

g

C6H14O Di-isopropyl ether

-76.30

0.17

-0.78

z

C7H6O Benzaldehyde

-8.80

2.68

5.84

o

C7H8O Anisole

-17.30

0.23

0.37

o

C7H8O m-Cresol

-31.94

-0.34

-0.10

g

C7H8O o-Cresol

-30.67

-0.11

1.52

g

C7H8O p-Cresol

-29.94

-1.32

-0.23

g

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

11.00

-4.01

-5.65

g

C7H10O 2-Norbornanone

-40.80

0.52

-0.91

g

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

-12.90

10.78

9.14

g

C7H10O Norbornan-7-one

-32.00

-5.40

-6.86

g

C7H12O 1-Methoxy cyclohexene

-38.47

-6.82

-8.68

g

C7H12O Bicyclo[2.2.1]heptan-7-ol

-52.00

-0.53

-2.53

g

C7H12O cis-1,2-Epoxycycloheptane

-36.40

4.48

2.75

g

C7H12O Cycloheptanone

-59.30

-1.32

-1.78

g

C7H14O 2,4-Dimethyl 3-pentanone

-74.40

0.69

4.55

g

C7H14O 2-Methyl cis-cyclohexanol

-71.87

-4.46

-5.78

g

C7H14O 3,3-Dimethyl-2-pentanone

-72.60

-1.42

1.24

g

C7H14O 4-Heptanone

-71.30

-2.85

-0.09

g

C7H14O Heptanal

-63.10

-3.02

0.67

g

C7H14O t-Butyl ethyl ketone

-75.00

0.78

4.15

g

C7H16O n-Heptanol

-81.20

-0.10

1.22

g

C7H16O t-Butyl isopropyl ether

-85.50

1.81

0.81

g

C8H6O Benzofuran

3.30

6.53

4.79

g

C8H8O 1,3-Dihydro isobenzofuran

-7.20

-5.00

-7.58

g

C8H8O 1-Phenylethenol

-11.00

1.84

2.87

g

C8H8O 2,3-Dihydro-benzofuran

-11.10

-3.76

-5.20

g

C8H8O Acetophenone

-20.70

1.01

2.90

g

C8H10O 2,3-Dimethyl phenol

-37.59

-2.11

-1.26

g

C8H10O 2,4-Dimethyl phenol

-38.95

-0.74

0.29

g

C8H10O 2,5-Dimethyl phenol

-38.70

-1.68

-1.14

g

C8H10O 2,6-Dimethyl phenol

-38.68

-0.50

1.10

g

C8H10O 2-Ethyl phenol

-34.71

-0.23

1.54

g

C8H10O 3,4-Dimethyl phenol

-37.44

-1.99

-1.62

g

C8H10O 3,5-Dimethyl phenol

-38.63

-3.80

-4.37

g

C8H10O 3-Ethyl phenol

-34.94

-1.95

-0.91

g

C8H10O 4-Ethyl phenol

-34.48

-1.58

0.02

g

C8H10O Benzyl alcohol

-22.60

-8.31

-8.22

g

C8H10O Ethoxybenzene

-24.30

-0.12

0.50

g

C8H10O Phenetole

-26.30

1.00

1.41

o

C8H12O 1-Methylnorcamphor

-48.90

1.08

-0.76

g

C8H12O Bicyclo[2.2.2]octanone

-52.20

-4.21

-6.16

g

C8H12O Bicyclo[3.2.1]octan-2-one

-52.00

-2.47

-4.16

g

C8H12O Bicyclo[3.2.1]octan-3-one

-52.90

-3.45

-6.01

g

C8H12O Bicyclo[3.2.1]octan-8-one

-46.20

-6.16

-7.84

g

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

-55.00

-2.96

-5.20

g

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

-49.40

4.23

2.06

g

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

-53.20

-1.75

-6.58

g

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

-60.10

-0.22

1.12

g

C8H14O Bicyclo(2.2.2)octan-2-ol

-68.00

-0.06

-3.45

g

C8H14O cis-1,2-Epoxycyclooctane

-39.50

6.86

5.01

g

C8H14O Cyclooctanone

-65.05

-0.56

-0.63

g

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

-80.86

0.98

4.97

g

C8H16O 2-Octanone

-82.47

2.41

4.60

g

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

-78.50

-0.21

2.60

g

C8H16O 3-Octanone

-80.93

2.04

5.11

g

C8H16O 4-Octanone

-83.49

4.30

7.22

g

C8H16O Octanal

-69.77

-1.45

2.34

g

C8H18O 1-Octanol

-85.30

-1.09

0.32

g

C8H18O 1-Tert-butoxybutane

-86.28

0.69

0.03

g

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

-90.82

2.43

1.96

g

C8H18O Di-n-butyl ether

-79.80

0.71

1.25

g

C8H18O Di-sec-butyl ether

-86.30

0.32

0.52

g

C8H18O sec-Butyl-tert-butyl ether

-88.00

1.62

1.03

g

C8H18O tert-Butyl ether

-86.30

-2.21

-4.55

g

C8H18O tert-Butyl isobutyl ether

-88.00

1.57

0.93

g

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

-15.10

-7.88

-9.96

g

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

-19.70

-5.33

-6.24

g

C9H10O Benzyl methyl ketone

-22.62

-5.54

-4.25

g

C9H12O 2(-1-Methylethyl)-phenol

-41.90

1.10

2.82

g

C9H12O 2,4,6-Trimethyl phenol

-42.29

-6.15

-4.78

g

C9H12O 3(-1-Methylethyl)-phenol

-41.90

-0.18

1.01

g

C9H12O 4-(-1-Methylethyl)-phenol

-41.90

0.56

2.07

g

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

-55.60

1.81

2.90

g

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

-57.30

-3.29

-4.89

g

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

-59.66

-3.20

-6.52

g

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

-59.56

-3.57

-6.32

g

C9H16O Cyclononanone

-66.90

-3.28

-3.21

g

C9H18O 2,6-Dimethyl-4-heptanone

-85.49

0.06

1.84

g

C9H18O 2-Nonanone

-81.45

-3.72

-1.39

g

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

-83.10

-0.04

2.10

g

C9H18O 5-Nonanone

-82.44

-1.79

1.29

g

C9H18O Di-tert-butyl ketone

-82.65

0.28

3.65

g

C9H20O 1-Nonanol

-89.76

-1.74

-0.22

g

C9H20O Amyl-t-butyl ether

-91.00

0.03

-0.74

g

C9H20O Butyl 1,1-dimethylpropyl ether

-91.35

1.61

1.78

g

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

-11.49

4.30

5.59

g

C10H14O 2-Adamantone

-55.10

-4.88

-8.54

g

C10H14O 2-Isopropyl-4-methylphenol

-47.42

-2.67

-1.77

g

C10H14O 2-Isopropyl-5-methylphenol

-44.12

-6.59

-5.57

g

C10H14O 2-Isopropyl-6-methylphenol

-45.42

-4.22

-2.62

g

C10H14O 2-Methyl-5-isopropylphenol

-46.42

-4.17

-2.29

g

C10H14O 3-Isopropyl-2-methylphenol

-43.64

-5.28

-3.61

g

C10H14O 3-Methyl-2-isopropylphenol

-41.00

-8.61

-7.94

g

C10H14O 3-Methyl-5-isopropylphenol

-50.22

-1.98

-1.60

g

C10H14O 4-Isopropyl-2-methylphenol

-49.42

-0.73

1.46

g

C10H14O 4-Isopropyl-3-methylphenol

-44.00

-4.08

-3.68

g

C10H14O 4-Methyl-3-isopropylphenol

-44.24

-3.50

-2.62

g

C10H14O m-tert-Butylphenol

-44.26

-2.56

-1.54

g

C10H14O o-sec-Butylphenol

-45.75

-0.03

1.22

g

C10H14O o-tert-Butylphenol

-47.59

2.63

3.57

g

C10H14O p-sec-Butylphenol

-45.58

-0.53

1.43

g

C10H14O p-tert-Butyl phenol

-44.50

-1.33

-0.34

g

C10H16O 1-Adamantol

-74.30

-0.95

-6.59

g

C10H16O 2-Adamantol

-71.50

-1.20

-6.36

g

C10H16O Camphor

-63.90

5.92

4.09

g

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

-68.59

-2.26

-5.39

g

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

-65.77

-1.23

-4.28

g

C10H18O Beta-caran-3-ol

-61.90

0.62

-5.77

g

C10H18O Cyclodecanone

-72.90

-1.23

-0.44

g

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

-94.14

2.58

4.49

g

C10H22O Decanol

-94.46

-2.14

-0.52

g

C10H22O Dipentyl ether

-93.10

3.39

3.93

g

C11H14O 2,4,5-Trimethyl-acetophenone

-45.20

-2.73

-0.86

g

C11H14O 2,4,6-Trimethyl-acetophenone

-49.00

0.00

0.63

g

C11H16O 2-tert-Butyl-p-cresol

-49.47

-4.71

-4.38

g

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

-50.50

-0.21

1.96

g

C11H20O Cycloundecanone

-76.96

-2.24

-1.21

g

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

-100.70

2.63

2.41

g

C11H22O Dipentyl ketone

-92.59

-1.92

1.38

g

C11H24O Decyl methyl ether

-91.08

-1.55

-1.15

g

C12H8O Dibenzofuran

11.30

11.67

10.80

g

C12H10O m-Hydroxybiphenyl

5.10

-4.71

-3.60

g

C12H10O o-Hydroxybiphenyl

4.00

-2.11

0.05

g

C12H10O p-Hydroxybiphenyl

0.00

0.52

1.98

g

C12H16O Isobutyl phenyl ketone

-38.41

-6.54

-4.08

g

C12H18O 2,6-Diisopropylphenol

-60.73

1.15

2.78

g

C13H10O Benzophenone

11.93

3.42

6.68

g

C14H10O Anthone

5.59

4.25

3.72

g

C21H30O 1,1'-Diadamantylketone

-87.90

6.83

-0.02

g

NO Nitric oxide, cation

237.00

8.55

11.72

e

NO Nitric oxide

21.58

0.72

6.14

e

CNO NCO

38.10

-4.62

-1.12

e

CNHO Hydrogen isocyanate

-24.30

0.89

3.29

e

CNH3O Formamide

-44.50

0.40

3.86

g

C2NH5O Acetaldoxime

-5.39

-6.53

-1.97

g

C2NH5O Acetamide

-56.96

0.40

1.85

g

C3NH3O Isoxazole

19.60

3.10

3.73

g

C3NH3O Oxalone

-3.71

4.09

2.06

g

C3NH5O Acrylamine

-31.12

0.89

3.02

g

C3NH5O Methoxyacetonitrile

-8.50

-1.30

-0.25

g

C3NH7O Dimethylformamide

-45.80

1.97

4.80

o

C3NH7O N-Methyl acetamide

-59.27

3.87

4.76

g

C3NH7O Propanamide

-61.89

1.44

3.76

g

C3NH9O Dimethylaminomethanol

-48.60

-3.44

-2.16

g

C4NH5O 3-Methyl isoxazole

8.52

4.71

4.55

g

C4NH5O 5-Methyl isoxazole

8.14

3.22

4.34

g

C4NH7O 2-Pyrrolidinone

-47.17

-2.56

-4.01

g

C4NH7O 4,5-Dihydro-2-methyl oxazole

-31.18

-0.99

-1.60

g

C4NH7O Methacrylamide

-37.69

-1.78

0.00

g

C4NH9O 2-Methyl propanamide

-67.50

1.56

3.99

g

C4NH9O Butanamide

-66.70

0.81

3.02

g

C4NH9O Isobutylamide

-67.50

1.57

4.00

g

C4NH11O N,N-Diethyl-hydroxylamine

-29.10

-6.02

-3.31

g

C5NH5O 2-Pyridinol

-19.00

1.88

4.17

g

C5NH5O 3-Pyridinol

-10.40

-0.43

1.85

g

C5NH5O 4-Pyridinol

-7.20

-6.81

-5.00

g

C5NH5O Pyridine 1 oxide

21.00

2.96

3.10

g

C5NH7O 3,5-Dimethyl isoxazole

-4.30

6.22

6.51

g

C5NH9O 1-Methyl-2-pyrrolidinone

-50.39

0.39

-0.91

g

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

-35.59

-0.90

-1.17

g

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

-24.85

3.61

6.10

g

C5NH11O 1-(Dimethylamino)-2-propanone

-43.04

-4.15

-3.12

g

C5NH11O 2,2-Dimethyl-propanamide

-74.83

3.35

5.31

g

C5NH11O N,N-Dimethyl propanamide

-59.79

0.65

3.33

g

C6NH7O 2-Hydroxy-6-methylpyridine

-28.75

1.33

2.53

g

C6NH7O 3-Hydroxy-2-methylpyridine

-20.20

0.20

2.48

g

C6NH7O 3-Hydroxy-6-methylpyridine

-16.70

-3.27

-1.68

g

C6NH7O 4-Hydroxy-2-methylpyridine

-17.10

-7.21

-6.54

g

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

-28.75

-2.87

-5.40

g

C6NH7O m-Amino phenol

-23.60

-1.83

-2.19

g

C6NH7O o-Amino phenol

-24.95

-0.58

4.33

g

C6NH7O p-Amino phenol

-21.60

0.04

0.17

g

C6NH9O Trimethyl isoxazole

-4.80

-1.75

-0.60

g

C6NH11O Caprolactam

-57.27

-1.00

-2.88

g

C6NH11O Cyclohexanone oxime

-17.90

-8.65

-7.06

g

C6NH13O N,N-Diethyl acetamide

-68.64

0.19

0.67

g

C6NH13O N,N-Dimethylbutyramine

-64.74

0.14

2.71

g

C7NH5O Benzoxazole

10.79

7.20

5.72

g

C7NH5O Isocyanatobenzene

-3.48

8.47

8.55

g

C7NH7O Benzamide

-24.12

4.50

6.28

g

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

-6.95

-0.62

2.54

g

C7NH13O 2-Methoxy-3,3-dimethylbutanenitrile

-39.40

2.40

3.13

g

C7NH15O N,N-Diethylaminoacetone

-55.76

-1.38

0.65

g

C7NH15O N,N-Dimethyl-tert-butylcarboxamide

-68.38

1.22

2.50

g

C8NH5O alpha-oxo Benzeneacetonitrile

28.10

0.92

3.70

g

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

33.40

-11.33

-6.96

g

C8NH9O N-methyl-N-phenyl formamide

-18.07

3.16

5.10

g

C8NH17O Octanone-1-oxime

-35.70

-6.19

-1.17

g

C8NH17O Octanone-2-oxime

-43.20

-2.76

0.97

g

C8NH17O Octanone-3-oxime

-41.30

-5.23

-0.59

g

C8NH17O Octanone-4-oxime

-43.30

-0.33

3.47

g

C9NH7O 2(1H)-Quinolinone

-6.09

-1.03

-3.35

g

C9NH7O 3-Phenyl isoxazole

33.30

14.29

14.13

g

C9NH7O 4-Quinolinol

4.97

-1.06

-0.05

g

C9NH7O 5-Phenyl isoxazole

38.30

6.90

8.62

g

C9NH7O 8-Quinolinol

1.60

-2.52

2.87

g

C9NH7O a-Cyanoacetophenone

16.80

0.33

3.63

g

C9NH11O 2,4,6-Trimethylnitrosobenzene

25.67

-14.17

-10.81

g

C9NH11O N,N-Dimethyl benzamide

-20.60

1.23

3.40

g

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

5.17

0.60

3.76

g

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

-65.40

-3.22

-10.03

g

C10NH9O 2-Methyl-4-hydroxyquinoline

-5.60

-0.65

-0.84

g

C10NH9O 2-Methyl-8-quinolinol

-9.42

-1.62

3.20

g

C10NH9O 3-Methyl-5-phenyl isoxazole

24.50

11.32

12.13

g

C10NH9O 4-Methyl-2-hydroxyquinoline

-14.60

5.19

5.81

g

C10NH9O 5-Methyl-3-phenyl isoxazole

23.60

12.72

12.97

g

C10NH9O beta-Cyanopropiophenone

7.20

1.10

4.36

g

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

32.70

-12.13

-14.18

g

C10NH13O 2-(Dimethylamino)-acetophenone

-11.10

0.76

3.21

g

C10NH13O N,N,4-Trimethyl benzamide

-26.90

-2.39

-0.60

g

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

-12.80

1.92

2.10

g

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

-16.70

-1.55

0.70

g

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

7.40

1.66

1.26

g

C11NH17O 1-Adamantanecarboxamide

-76.20

4.65

0.60

g

C11NH23O N,N-Dimethylnonamide

-89.40

-0.50

2.35

g

C12NH9O Phenoxazine

22.50

-1.26

-1.68

g

C12NH17O 2-(Diethylamino)-1-phenylethanone

-23.00

0.94

3.85

g

C13NH9O 9,10-Dihydro-9-oxoacridine

8.30

4.62

2.15

g

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

62.90

-1.78

0.50

g

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

-29.70

1.19

4.26

g

C13NH21O N,N-Dimethyl-1-adamantylcarboxamide

-68.40

-1.13

-5.11

g

C14NH21O 4-Isopropylbenzylidene t-butylamine N-oxide

-12.20

1.71

1.79

g

N2O Nitrous oxide

19.60

8.35

8.29

e

CN2H4O Urea

-58.70

7.59

10.47

o

C2N2H6O N-Methyl urea

-56.33

4.91

7.57

g

C4N2H6O Dimethyl furazan

25.60

3.09

8.59

g

C4N2H10O Isopropylurea

-69.26

3.21

4.07

g

C5N2H8O 5-Amino-3,4-dimethylisoxazole

1.24

2.80

3.18

g

C5N2H12O (1-Methylpropyl) urea

-73.38

2.78

4.15

g

C5N2H12O N,N-diethylurea

-65.08

0.76

2.01

g

C5N2H12O Tetramethylurea

-49.13

-0.13

4.35

g

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

-14.20

3.75

7.79

g

O2 Oxygen (Singlet)

22.00

3.67

19.71

oo

O2 Oxygen (Triplet)

0.00

-8.50

-16.67

b

H2O2 Hydrogen peroxide

-32.50

2.27

8.50

e

LiH3O2 LiOH.H2O

-114.90

-7.59

-4.18

i

LiH4O2 Li(+)(H2O)2

-5.50

1.05

3.73

i

Li2O2 Lithium peroxide

-58.00

19.12

16.24

g

Li2H2O2 Lithium hydroxide dimer

-170.00

9.26

7.88

e

BeH2O2 Beryllium di-hydroxide

-161.80

27.82

12.75

e

BO2 BO2.

-71.70

0.26

12.61

h

BHO2 Boron oxide hydroxide

-134.00

2.20

6.99

g

BHO2 HOBO

-134.30

2.49

7.30

c

BH3O2 Dihydroxyborane(1)

-153.10

5.05

2.58

k

LiBO2 LiBO2

-158.30

1.57

1.47

c

B2O2 O-B-B-O

-109.00

-4.03

-0.43

pp

CO2 Carbon dioxide

-94.05

9.53

9.24

e

CHO2 Formate, anion

-106.60

-6.26

-8.58

x

CH2O2 Formic acid

-90.50

0.96

2.57

o

C2H2O2 trans Glyoxal

-50.70

-1.83

4.85

o

C2H3O2 Acetate, anion

-122.50

-4.24

-7.70

x

C2H4O2 Acetic acid

-103.30

1.10

2.17

o

C2H4O2 Methyl formate

-83.60

-0.37

-0.83

v

C2H6O2 Dimethyl peroxide

-30.10

2.42

7.19

o

C2H6O2 Ethylene glycol

-93.90

-19.11

-2.16

o

BC2H7O2 Dimethoxyborane

-138.40

6.81

0.61

h

C3O2 Carbon suboxide

-22.40

-0.61

-2.49

o

C3H4O2 2-Oxo-propanal

-64.80

-2.90

2.36

g

C3H4O2 2-Propenoic acid

-79.00

3.27

4.69

g

C3H4O2 beta-Propiolactone

-67.61

6.83

1.63

g

C3H6O2 1,3-Dioxalane

-72.10

-6.36

-10.89

g

C3H6O2 Ethyl formate

-95.20

3.06

2.61

g

C3H6O2 Methyl acetate

-97.90

1.17

0.57

v

C3H6O2 Propionic acid

-108.40

1.68

3.24

o

C3H8O2 1,3-Propanediol

-97.61

-0.29

-0.11

g

C3H8O2 2-Methoxyethanol

-90.07

1.25

0.27

g

C3H8O2 Dimethoxymethane

-83.21

-4.25

-8.51

g

C3H8O2 Propylene glycol

-102.70

-0.23

-0.39

g

C4H6O2 2-Butenoic acid

-88.07

1.37

2.06

g

C4H6O2 2-Methyl-2-propenic acid

-87.79

3.41

5.07

g

C4H6O2 Diacetyl

-78.20

-4.64

-0.78

o

C4H6O2 gamma Butyrolactone

-87.00

-1.38

-4.32

g

C4H6O2 Methyl 2-propenoate

-79.59

9.21

9.12

g

C4H8O2 1,1 Dimethoxy ethene

-67.10

3.21

-0.18

g

C4H8O2 1,3 Dioxan

-80.88

-5.74

-10.54

g

C4H8O2 1,4-Dioxane

-75.50

-6.57

-10.14

z

C4H8O2 Ethyl acetate

-106.46

2.04

1.92

g

C4H10O2 1,2-Dimethoxyethane

-81.93

-2.85

-5.11

g

C4H10O2 1,4 Butandiol

-101.80

-2.05

-2.05

g

C4H10O2 Diethyl peroxide

-46.10

2.72

7.89

o

C4H10O2 Dimethyl acetal

-93.10

0.58

-2.96

z

C5H8O2 Acetylacetone

-91.90

-4.01

-3.07

g

C5H10O2 Ethyl propionate

-111.50

2.63

3.08

g

C5H10O2 Isopropyl acetate

-115.10

1.91

1.25

z

C5H12O2 1,5 Pentandiol

-105.60

-3.17

-3.03

g

C6H4O2 p-Benzoquinone

-29.30

0.93

1.65

o

C6H6O2 1,2-Benzenediol

-65.68

5.18

7.42

g

C6H6O2 Hydroquinone

-66.20

1.00

2.49

g

C6H6O2 Resorcinol

-68.04

-0.37

-0.28

g

C6H8O2 1,3-Cyclohexanedione

-80.21

-9.64

-10.17

g

C6H8O2 1,4-Cyclohexanedione

-79.49

-9.48

-9.33

g

C6H10O2 2,4-Hexanedione

-105.10

4.89

6.89

g

C6H10O2 2-Oxepanone

-94.70

0.49

-0.55

g

C6H10O2 3-Methyl-2,4-pentandione

-102.50

2.22

4.64

g

C6H10O2 Ethyl-(E)-2-butenoate

-89.80

0.62

0.37

g

C6H12O2 1,1-Dimethoxy-2-butene

-72.40

-4.72

-7.34

g

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

-116.20

-9.16

-1.61

g

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

-100.67

1.56

-3.22

g

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

-102.30

-1.52

-5.07

g

C6H12O2 Ethyl butanoate

-115.90

1.76

2.11

g

C6H12O2 Hexanoic acid

-122.50

0.38

2.09

g

C6H12O2 Methyl 2-methylbutanoate

-117.70

6.40

6.59

g

C6H12O2 Methyl 2,2-dimethyl-propanoate

-118.16

5.68

5.75

g

C6H12O2 Methyl 3-methylbutanoate

-119.00

6.69

5.91

g

C6H12O2 Methyl pentanoate

-112.70

1.27

1.22

g

C6H12O2 t-Butyl acetate

-123.40

2.07

0.37

g

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

-98.20

-2.47

-6.83

g

C6H14O2 1,1-Diethoxy ethane

-108.41

-4.28

-7.67

g

C6H14O2 1,1-Dimethoxy-butane

-101.70

-0.88

-3.94

g

C6H14O2 1,2-Diethoxy ethane

-97.57

-1.14

-2.43

g

C6H14O2 1,6-Hexanediol

-109.80

-4.24

-4.09

g

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

-129.20

0.85

0.80

g

BC6H7O2 Dihydoxyphenylborane

-130.40

3.60

1.30

i

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

-25.30

3.49

3.50

g

C7H6O2 Benzoic acid

-70.10

4.03

5.38

o

C7H6O2 Phenyl formate

-51.55

5.61

5.97

g

C7H6O2 Tropolone

-37.20

5.89

6.31

g

C7H8O2 3-Methyl-1,2-benzenediol

-71.53

2.41

4.33

g

C7H8O2 4-Methyl 1,2-Benzenediol

-71.32

1.33

3.16

g

C7H10O2 Ethyl 2-methylene-3-butenoate

-69.20

6.77

7.71

g

C7H10O2 Ethyl 2-pentynoate

-59.80

12.83

10.87

g

C7H10O2 Ethyl 3-pentynoate

-56.80

4.40

2.69

g

C7H10O2 Ethyl 4-pentynoate

-55.70

7.05

4.88

g

C7H12O2 3,5-Heptanedione

-104.90

0.79

3.57

g

C7H12O2 3-Ethyl-2,4-pentanedione

-105.10

-0.48

2.02

g

C7H12O2 5-Methyl-2,4-hexanedione

-108.20

2.46

4.88

g

C7H12O2 Butyl 2-propenoate

-89.70

1.59

2.10

g

C7H12O2 Ethyl (Z)-2-pentenoate

-94.30

0.54

0.46

g

C7H12O2 Ethyl (Z)-3-pentenoate

-92.60

-2.63

-2.59

g

C7H12O2 Ethyl 4-pentenoate

-92.10

1.14

1.07

g

C7H12O2 Ethyl trans-2-pentenoate

-94.20

0.44

0.36

g

C7H12O2 Heptanolactone

-98.30

3.60

-0.91

g

C7H12O2 Isopropyl 2-butenoate

-98.20

0.38

-0.31

g

C7H12O2 Propyl (E)-2-butenoate

-94.40

0.10

-0.03

g

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

-106.80

-4.94

-8.23

g

C7H14O2 1,1-Dimethoxycyclopentane

-95.00

-4.58

-9.26

g

C7H14O2 1,1-Dimethylpropyl acetate

-128.80

3.39

2.05

g

C7H14O2 Ethyl 2-methylbutanoate

-123.35

3.71

4.14

g

C7H14O2 Ethyl 3-methylbutanoate

-126.00

5.29

4.78

g

C7H14O2 Ethyl pentanoate

-121.20

2.07

2.51

g

C7H14O2 Methyl 3,3-dimethylbutanoate

-122.30

3.77

1.68

g

C7H14O2 Methyl hexanoate

-118.00

1.41

1.51

g

C7H16O2 1,3-Diethoxypropane

-104.30

0.33

-0.97

g

C7H16O2 1,7-Heptanediol

-114.10

-4.94

-4.71

g

C8H8O2 m-Methylbenzoic acid

-78.37

2.60

3.90

g

C8H8O2 Methyl benzoate

-66.84

6.12

6.11

g

C8H8O2 o-Methylbenzoic acid

-76.63

1.50

2.26

g

C8H8O2 p-Methylbenzoic acid

-78.97

2.51

3.22

g

C9H10O2 1,3-Dioxolane-2-phenyl

-49.07

-6.61

-9.78

g

C9H10O2 2,3-Dimethylbenzoic acid

-82.65

-0.63

-0.04

g

C9H10O2 2,4-Dimethylbenzoic acid

-84.85

-1.55

-1.69

g

C9H10O2 2,5-Dimethylbenzoic acid

-83.91

-1.43

-0.57

g

C9H10O2 2,6-Dimethylbenzoic acid

-81.64

-2.72

-2.51

g

C9H10O2 2-Ethylbenzoic acid

-81.43

2.04

3.57

g

C9H10O2 3,4-Dimethylbenzoic acid

-86.62

1.37

2.92

g

C9H10O2 3,5-Dimethylbenzoic acid

-87.12

1.57

2.62

g

C9H10O2 3-Ethylbenzoic acid

-82.89

2.27

4.22

g

C9H10O2 4-Ethylbenzoic acid

-84.99

3.81

5.33

g

C9H10O2 Methyl 4-methylbenzoate

-74.71

3.70

3.07

g

C10H8O2 1,2-Naphthalenediol

-47.92

-4.26

2.94

g

C10H8O2 1,3-Naphthalenediol

-50.48

-1.03

-1.57

g

C10H8O2 1,4-Naphthalenediol

-47.08

-1.06

0.33

g

C10H8O2 2,3-Naphthalenediol

-46.08

1.74

2.82

g

C10H10O2 1-Phenyl-1,3-butanedione

-58.34

-1.37

0.78

g

C10H12O2 2,3,4-Trimethylbenzoic acid

-90.18

-1.33

-1.01

g

C10H12O2 2,3,5-Trimethylbenzoic acid

-91.35

-2.08

-0.93

g

C10H12O2 2,3,6-Trimethylbenzoic acid

-88.72

-3.93

-3.19

g

C10H12O2 2,4,5-Trimethylbenzoic acid

-92.30

-2.60

-1.95

g

C10H12O2 2,4,6-Trimethylbenzoic acid

-89.44

-5.54

-6.42

g

C10H12O2 2-Isopropyl benzoic acid

-85.85

1.13

2.55

g

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

-62.60

-2.95

-5.04

g

C10H12O2 3,4,5-Trimethylbenzoic acid

-93.16

-0.26

1.48

g

C10H12O2 3-Isopropyl benzoic acid

-89.75

3.77

5.69

g

C10H12O2 4-Isopropyl benzoic acid

-91.47

5.11

6.77

g

C10H14O2 2-Isopropyl-6-methyl-pyrocatechol

-90.61

-7.89

0.66

g

C10H18O2 Cyclohexyl butanoate

-130.40

2.42

0.89

g

C10H20O2 Ethyl octanoate

-136.20

1.69

2.51

g

C10H22O2 1,10-Decanediol

-125.00

-9.43

-8.92

g

C11H8O2 1-Naphthoic acid

-53.33

5.56

5.49

g

C11H8O2 Isonaphthoic acid

-55.56

6.23

6.87

g

C11H14O2 2,3,4,5-Tetramethylbenzoic acid

-95.29

-4.68

-4.24

g

C11H14O2 2,3,4,6-Tetramethylbenzoic acid

-95.15

-5.79

-5.78

g

C11H14O2 2,3,5,6-Tetramethylbenzoic acid

-95.63

-3.87

-3.65

g

C11H14O2 p-tert-Butyl benzoic acid

-95.24

4.13

5.50

g

C11H20O2 Oxacyclododecan-2-one

-123.60

-3.96

-4.53

g

C11H22O2 Ethyl nonanoate

-141.10

1.50

2.41

g

C11H24O2 1,1-Dibutoxypropane

-132.10

-0.52

-2.00

g

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

-74.40

1.22

-1.11

g

C12H16O2 Pentamethylbenzoic acid

-101.10

-5.26

-4.85

g

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

-126.30

-6.07

-4.19

g

C12H24O2 Ethyl decanoate

-146.30

1.59

2.61

g

C13H8O2 Xanthone

-23.50

2.96

3.16

g

C13H10O2 Phenyl benzoate

-34.00

5.22

7.87

g

C14H8O2 9,10-Anthroquinone

-18.10

4.90

7.19

g

C14H8O2 9,10-Phenanthroquinone

-11.10

4.13

7.25

g

NO2 Nitrogen dioxide, cation

233.00

-21.16

-26.66

t

NO2 Nitrogen dioxide

7.91

-13.38

-17.46

e

NHO2 Nitrous acid, trans

-18.80

-4.81

0.42

e

CNH3O2 Methyl nitrite

-15.80

-3.39

-0.71

o

CNH3O2 Nitromethane

-17.90

0.71

1.59

o

C2NH5O2 Ethyl nitrite

-25.90

-1.25

1.32

g

C2NH5O2 Glycine

-93.70

0.46

0.48

o

C2NH5O2 Methyl carbamate

-101.60

9.33

9.39

g

C2NH5O2 Nitroethane

-23.50

0.86

2.09

o

C3NH7O2 Alanine

-99.12

0.07

-0.24

g

C3NH7O2 beta-Alanine

-101.00

3.36

3.58

g

C3NH7O2 Isopropylnitrite

-31.90

-3.28

-0.88

g

C3NH7O2 N-Methylglycine

-87.77

-8.23

-2.91

g

C3NH7O2 Propyl nitrite

-28.40

-3.19

-0.26

g

C3NH7O2 Urethane

-106.70

6.60

7.05

g

C4NH5O2 Methyl cyanoacetate

-58.15

-0.72

-0.09

g

C4NH5O2 Succinimide

-89.75

-1.34

-2.05

g

C4NH9O2 2-Nitrobutane

-39.10

4.77

5.16

z

C4NH9O2 2-Nitroisobutane

-42.20

6.52

6.15

qq

C4NH9O2 4-Aminobutanoic acid

-105.00

2.65

2.87

g

C4NH9O2 Isobutyl nitrite

-36.10

-1.53

0.84

g

C4NH9O2 n-Butyl nitrite

-34.80

-2.30

0.43

g

C4NH9O2 Sec-butyl nitrite

-36.50

-3.38

-0.67

g

C4NH9O2 t-Butyl nitrite

-41.00

-2.03

-0.79

g

C4NH11O2 Diethanolamine

-94.91

1.33

-0.67

g

C5NH5O2 N-Methylmaleimide

-61.19

10.40

9.42

g

C5NH7O2 Glutarimide

-94.07

-5.63

-6.84

g

C5NH7O2 N-Methylsuccinimide

-93.10

1.67

1.33

g

C5NH9O2 Proline

-87.52

-4.65

-8.24

g

C5NH11O2 5-Aminovaleric acid

-109.98

2.03

2.40

g

C5NH11O2 N,N-Dimethylglycine methyl ester

-88.53

1.28

-0.02

g

C5NH11O2 tert-Pentyl nitrite

-45.80

-1.20

0.60

g

C5NH11O2 Valine

-108.20

-7.80

-0.61

i

C5NH13O2 1,1-Dimethoxy-trimethylamine

-85.00

-3.05

-4.51

g

C6NH5O2 Niacin

-52.94

-3.65

-1.32

g

C6NH5O2 Nitrobenzene

15.40

2.78

3.11

v

C6NH9O2 Ethyl 2-cyanopropionate

-74.60

1.40

2.52

g

C6NH13O2 Ethyl N,N-dimethylglycinate

-97.30

1.82

0.59

g

C6NH13O2 Hexanoic acid, 6-amino-

-115.30

0.40

0.43

g

C6NH13O2 Isoleucine

-110.00

-10.07

-2.71

i

C6NH13O2 Leucine

-113.10

-0.76

-1.12

i

C6NH13O2 Methyl N,N-dimethylalaninate

-94.30

0.09

-1.44

g

C6NH15O2 N,N-Dimethylacetamide dimethyl acetal

-92.50

-3.79

-5.59

g

C7NH7O2 m-Aminobenzoic acid

-69.15

2.27

3.33

g

C7NH7O2 o-Aminobenzoic acid

-70.80

-8.56

0.19

g

C7NH7O2 p-Aminobenzoic acid

-70.24

-0.23

0.02

g

C7NH7O2 p-Nitrotoluene

7.38

0.17

-0.19

g

C7NH7O2 Phenylnitromethane

7.34

7.07

6.60

g

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

-108.10

10.25

8.87

g

C8NH9O2 2,6-Dimethylnitrobenzene

2.10

-1.62

-3.07

g

C8NH9O2 2-Amino-2-phenylacetic acid

-67.00

-2.30

1.58

g

C8NH9O2 2-Nitro-m-xylene

2.10

-2.30

-3.55

g

C8NH9O2 N-Phenylglycine

-64.20

-5.87

-1.85

g

C8NH17O2 8-Aminocaprylic acid

-125.00

1.78

2.36

g

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

-55.90

12.33

10.97

g

C9NH11O2 Nitromesitylene

-6.41

-4.44

-6.55

g

C9NH11O2 Phenylalanine

-69.30

-3.51

-3.11

i

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

-51.50

-15.21

-21.50

g

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

-71.20

-10.34

-13.99

g

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

-69.60

-8.71

-15.44

g

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

-82.50

-9.67

-13.81

g

C10NH7O2 1-Nitroso-2-naphthalenol

8.60

-6.66

4.51

g

C10NH7O2 1-Nitroso-4-naphthalenol

17.80

-5.19

-0.35

ii

C10NH7O2 2-Nitroso-1-naphthalenol

8.90

-7.55

4.06

ii

C10NH13O2 N,N-Dimethyl 4-methoxybenzamide

-53.70

-6.25

-5.23

g

C10NH15O2 1-Nitroadamantane

-45.70

9.03

3.28

g

C10NH15O2 2-Nitroadamantane

-43.00

7.84

2.30

g

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

12.90

-8.73

2.49

g

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

26.20

-4.45

-4.45

g

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

-44.10

5.51

4.95

g

C2N2H4O2 Oxalamide

-92.52

-2.28

10.06

g

C2N2H6O2 N-Nitrodimethylamine

-3.20

-2.63

-4.58

v

C3N2H6O2 Acetyl-urea

-105.60

4.62

6.76

g

C3N2H6O2 Propanediamide

-99.52

-7.23

2.62

g

C4N2H4O2 Pyrazine-1,4-dioxide

36.30

-3.56

-3.29

g

C4N2H4O2 Uracil

-72.43

-1.75

-3.16

g

C5N2H6O2 Thymine

-78.56

-3.95

-4.37

g

C6N2H6O2 m-Nitroaniline

14.90

1.71

1.55

g

C6N2H6O2 p-Nitroaniline

13.20

-0.25

-1.13

g

C6N2H14O2 Lysine

-102.50

-4.70

-6.27

i

C8N2H10O2 N,N-Dimethyl-m-nitroaniline

17.40

0.50

0.75

g

C8N2H10O2 N,N-Dimethyl-p-nitroaniline

16.10

-1.17

-1.98

g

C11N2H12O2 Tryptophan

-51.60

-0.63

-3.58

i

C2N3H5O2 Imidodicarbonic diamide

-104.40

-2.32

9.22

g

C6N3H9O2 Histidine

-63.50

3.98

1.73

i

C6N4H14O2 Argenine

-84.30

0.23

2.98

i

O3 Ozone

34.10

0.43

9.38

e

LiH5O3 LiOH.2H2O

-186.00

-13.83

-2.20

i

LiH6O3 Li(+)(H2O)3

-68.20

-7.68

-2.81

i

Be3O3 Be3O3

-251.90

-4.31

8.57

e

BH3O3 Trihydroxyborane

-237.16

11.51

8.96

g

B2O3 B2O3

-201.50

-16.59

-2.58

h

B2H2O3 B2O3H2

-166.80

10.46

12.12

i

B3H3O3 B3O3H3

-288.80

1.99

-3.51

h

C3H6O3 1,3,5-Trioxane

-111.32

-7.17

-12.97

g

C3H6O3 Methyl hydroxyacetate

-133.10

-5.01

1.71

g

C3H8O3 Glycerol

-138.10

-12.63

-5.22

g

BC3H9O3 Trimethoxyborane

-214.90

4.75

0.76

h

C4H2O3 Malaic anhydride

-95.20

12.77

10.84

o

C4H6O3 Acetic anhydride

-137.10

-3.12

-1.50

o

C4H10O3 Trimethoxymethane

-127.10

-2.57

-9.12

g

C6H14O3 2,5,8-Trioxanonane

-124.60

0.01

-3.61

g

BC6H15O3 Triethoxyborane

-239.50

5.33

2.19

h

C7H6O3 m-Salicylic acid

-112.10

1.93

3.74

g

C7H6O3 o-Salicylic acid

-118.50

-4.19

5.08

g

C7H6O3 p-Salicylic acid

-117.70

5.27

6.25

g

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

-161.70

5.95

4.80

g

C10H14O3 Trimethoxymethyl benzene

-103.60

1.17

-1.40

g

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

-169.20

-8.12

-3.75

g

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

-172.80

-8.85

-3.91

g

C14H10O3 Benzoic acid, anhydride

-76.30

8.47

12.13

g

NO3 Nitrate radical

17.00

10.52

10.36

e

NO3 Nitrate anion

-74.70

-6.83

-15.55

c

NHO3 Nitric acid

-32.10

-2.18

-4.97

e

CNH3O3 Methyl nitrate

-29.11

-2.33

-7.74

o

C2NH3O3 Oxamic acid

-132.00

1.37

11.38

g

C2NH5O3 Ethyl nitrate

-36.83

-1.97

-7.03

o

C3NH7O3 Serine

-133.50

-9.55

-3.82

i

C4NH3O3 2-Nitrofuran

-6.90

3.51

2.57

g

C4NH9O3 Threonine

-140.50

-12.10

-2.17

i

C6NH5O3 m-Nitrophenol

-25.22

0.00

0.97

g

C6NH5O3 o-Nitrophenol

-30.78

-8.59

-0.37

g

C6NH5O3 p-Nitrophenol

-27.41

-0.69

-0.77

g

C9NH11O3 Tyrosine

-111.60

-6.82

-5.36

i

N2O3 Dinitrogen trioxide

19.80

-0.15

9.50

e

C4N2H4O3 Barbituric acid

-121.80

-9.45

-10.40

g

C4N2H8O3 Asparagine

-137.80

-10.88

-3.33

i

C4N2H8O3 GLY-GLY

-136.40

-5.81

2.14

i

C5N2H10O3 Glutamine

-142.40

-10.93

-2.76

i

C6N2H12O3 ALA-ALA

-152.40

1.52

4.00

i

C9N2H6O3 8-Hydroxy-5-nitroquinoline

-0.41

-5.08

-0.52

g

C10N2H16O3 PRO-PRO

-131.40

-10.36

-9.51

i

C10N2H20O3 VAL-VAL

-160.60

-14.20

-8.52

i

C12N2H24O3 ILE-ILE

-176.50

-2.41

-1.65

i

C12N2H24O3 LEU-LEU

-177.10

-6.11

-3.00

i

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

-134.81

3.30

3.88

g

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

-141.10

8.42

12.01

g

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

-70.10

-3.17

1.11

g

LiH8O4 Li(+)(H2O)4

-142.20

-1.95

4.80

i

B2H4O4 Tetrahydroxydiborane

-292.80

12.99

11.64

i

C2H2O4 Oxalic acid

-175.00

8.75

18.75

o

C2H6O4 Dioxybismethanol

-124.50

-14.08

5.74

g

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

-146.30

-0.99

-3.28

g

C4H6O4 Dimethyl oxalate

-169.52

11.19

12.22

g

C4H8O4 1,3,5,7-Tetroxane

-148.24

-7.20

-19.43

g

C5H8O4 Dimethyl malonate

-176.35

1.61

-0.45

g

C5H8O4 Ethylmalonic acid

-203.10

7.68

10.49

g

C5H8O4 Methylene diacetate

-186.58

-0.24

-2.28

g

C5H12O4 Tetramethoxymethane

-173.80

3.13

-5.30

g

C6H10O4 1,1-Diacetoxyethane

-194.20

-2.00

-2.52

g

C6H10O4 Dimethyl methylmalonate

-183.69

3.54

3.50

g

C7H12O4 2,2-Diacetoxypropane

-199.30

-1.67

-5.09

g

C7H12O4 Diethyl malonate

-190.10

-0.36

-1.44

g

C7H12O4 Dimethyl dimethylmalonate

-191.86

6.94

7.52

g

C7H16O4 3,5,7,9-Tetraoxyundecane

-177.10

-1.65

-12.24

g

C8H16O4 12-Crown-4

-150.80

-12.06

-20.88

g

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

-119.30

-14.77

2.43

g

C10H10O4 Dimethyl isophthalate

-150.40

6.48

5.67

g

C10H10O4 Dimethyl phthalate

-144.90

4.29

5.01

g

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

-157.00

-4.77

5.41

g

BeC10H14O4 Be(II)O4 (ACACBE02)

-275.20

-24.88

-1.42

i

C11H12O4 Benzal diacetate

-167.30

6.59

6.87

g

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

-161.30

-12.11

0.57

g

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

-167.30

-1.99

-2.16

g

C12H14O4 Benzyl diacetate

-161.77

-7.29

-7.70

g

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

-211.10

-28.56

-1.75

i

C14H6O4 1,4,9,10-Anthracenetetrone

-49.95

-4.28

-0.07

g

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

-112.60

-14.49

4.13

g

C14H10O4 Diphenyl oxalate

-104.50

11.86

17.36

g

C14H12O4 Dimethyl naphthalene-2,6-dicarboxylate

-132.70

5.82

4.31

g

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

-173.80

-9.70

4.07

i

C18H30O4 p-Diacetylbenzene diethyl ketal

-189.70

-3.01

-0.59

g

C4NH7O4 Aspartic acid

-185.90

-6.68

-0.40

i

C5NH9O4 Glutamic acid

-189.70

-2.51

-2.90

i

C6NH5O4 4-Nitrocatechol

-69.31

-6.40

1.61

g

C7NH5O4 p-Nitrobenzoic acid

-68.70

0.09

1.83

g

N2O4 Dinitrogen tetroxide

2.17

4.93

7.30

e

CN2H2O4 Dinitromethane

-13.30

5.08

5.96

rr

C6N2H4O4 m-Dinitrobenzene

11.30

5.95

5.99

o

C6N2H4O4 o-Dinitrobenzene

20.20

-2.95

-2.91

ss

C6N2H4O4 p-Dinitrobenzene

13.30

4.01

4.83

ss

C7N2H6O4 2,4-Dinitrotoluene

7.93

0.84

-1.29

g

C7N2H6O4 Dinitrophenylmethane

8.30

11.61

12.76

g

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

-81.30

-5.67

-9.30

g

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

-74.20

-24.88

-9.17

g

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

-76.60

-6.23

-8.25

g

CN3H3O4 Methyldinitramine

10.30

1.17

-3.53

g

LiCH5O5 LiHCO3.2H2O

-306.80

-7.44

1.05

i

C3H4O5 Tartronic acid

-227.50

5.25

11.88

g

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

-186.38

-12.75

-29.73

g

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

-216.52

-8.24

-22.55

g

C10H20O5 15-Crown-5

-191.10

-17.11

-25.93

g

LiNH4O5 LiNO3.2H2O

-206.30

1.25

1.11

i

N2O5 Dinitrogen pentoxide

2.70

-7.46

-15.06

e

C6N2H12O5 SER-SER

-211.60

-28.15

-15.44

i

C8N2H16O5 THR-THR

-230.20

-27.77

-12.41

i

LiH12O6 Li(+)(H2O)6

-252.90

-21.60

-12.62

i

B3H3O6 B3O3(OH)3

-521.90

9.04

3.71

i

BC6H9O6 Tri-acetyl borate

-348.30

-9.32

-2.29

i

C7H10O6 Trimethyl methanetricarboxylate

-252.08

2.13

0.85

g

C10H16O6 Triethyl methanetricarboxylate

-280.37

6.56

6.64

g

C11H18O6 Triethyl 1,1,1-ethanetricarboxylate

-286.19

5.82

9.13

g

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

-213.00

9.52

6.13

i

LiC6NH10O6 Li(I)O4 (FECWIT)

-252.80

-0.07

1.62

i

CN3HO6 Trinitromethane

-3.20

11.02

12.52

tt

C2N3H3O6 1,1,1-Trinitroethane

-12.40

11.59

14.23

rr

C7N3H5O6 2,4,6-Trinitrotoluene

12.90

-2.13

-3.87

o

C9NH9O7 2-(Diacetoxymethyl)-5-nitrofuran

-184.40

0.78

2.31

g

C8N2H11O7 ASP-ASP

-269.00

-24.90

-8.12

i

C7N3H5O7 2,4,6-Trinitroanisole

-5.80

-10.06

-12.48

o

C8N3H7O7 2,4,6-Trinitrophenetole

-20.10

-4.62

-6.88

o

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

-491.00

-25.61

-12.01

i

C18H22O8 Tetraethylpyromellitate

-353.00

16.67

19.28

g

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

-370.00

12.02

19.78

g

BeC10N2H12O8 Beryllium (EDTA)

-444.50

-12.67

-16.75

i

CN4O8 Tetranitromethane

18.50

9.81

15.15

rr

C3N3H5O9 Glycerol trinitrate

-64.70

-17.71

-34.70

o

C5N4H8O12 Pentaerythritol tetranitrate

-92.50

-17.07

-39.14

o

C2N6O12 Hexanitroethane

42.80

4.45

15.21

g

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

11.30

-1.61

18.39

g

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

481.89

3.75

5.25

g

F Fluorine, atom

18.89

0.00

0.00

a

F Fluoride, anion

-61.00

2.35

-0.62

e

HF Hydrogen fluoride

-65.14

3.20

1.53

e

LiF Lithium fluoride

-81.45

0.01

-4.51

e

BeF Beryllium fluoride

-41.80

-8.82

-4.10

c

BF BF

-29.20

34.88

-3.94

h

BH2F BH2F

-73.20

2.13

4.72

i

CF Fluoromethylidyne

61.00

-16.40

-12.93

e

CH2F Fluoromethyl, cation

200.30

1.51

1.05

uu

CH3F Fluoromethane

-56.80

7.42

3.24

vv

C2HF Fluoroacetylene

30.00

-6.48

-8.55

e

C2H3F Fluoroethylene

-32.50

0.23

-0.79

ww

C2H4F CH3CHF, cation

166.00

-0.52

-2.10

xx

C2H5F Fluoroethane

-62.90

3.64

0.96

o

C3H7F 2-Fluoropropane

-69.40

-0.34

-1.93

o

C6H5F Fluorobenzene

-27.76

3.16

3.44

o

C6H11F Fluorocyclohexane

-80.45

6.09

2.85

g

C9H19F 1-Fluorononane

-101.20

6.66

4.59

g

CNF Cyanogen fluoride

8.60

-8.97

-8.86

e

OF Fluorine oxide

26.10

6.18

10.19

yy

HOF Hypofluorous acid

-20.90

3.65

3.55

zz

LiOF Lithium hypofluorite

-39.50

15.48

14.30

i

LiH2OF LiF.H2O

-147.80

1.83

1.05

i

BOF FBO

-145.00

-4.53

1.87

h

CHOF HCOF

-90.00

5.48

5.60

e

C2H3OF Acetyl fluoride

-106.40

5.47

5.73

o

NOF Nitrosyl fluoride

-15.70

7.87

12.74

e

O2F Fluorine dioxide

3.00

-4.99

-11.91

e

BH2O2F Fluorodihydroxyborane

-249.50

8.83

7.72

h

C7H5O2F p-Fluorobenzoic acid

-118.40

6.28

7.19

o

NO2F Fluorine nitrite

-26.00

4.62

-2.49

e

B3H2O3F B3O3H2F

-382.60

1.43

-2.62

h

NO3F Fluorine nitrate

2.50

-3.80

-7.65

e

CN2HO4F Fluorodinitromethane

-56.10

10.27

12.05

g

C7N2H5O4F Fluorodinitrophenylmethane

-16.90

-4.96

-2.19

g

LiH10O5F Li(+)(H2O)5.F

-402.40

-43.18

3.87

i

F2 Fluorine

0.00

-15.87

0.38

b

Li2F2 Lithium fluoride, dimer

-224.80

5.53

13.53

c

BeF2 Beryllium difluoride

-189.70

7.23

9.28

c

BHF2 BHF2

-176.00

4.78

3.45

i

BHF2 Difluoroborane (1)

-175.40

4.18

2.85

g

CF2 Difluoromethylene

-45.00

-24.58

-18.03

aaa

CHF2 Difluoromethyl, cation

142.40

6.58

4.45

uu

CH2F2 Difluoromethane, cation

185.20

-7.51

-12.14

uu

CH2F2 Difluoromethane

-108.13

10.05

3.39

o

BCH3F2 Difluoromethylborane

-199.00

9.81

8.20

h

C2F2 Difluoroacetylene

5.00

-10.73

-14.18

e

C2H2F2 gem-Difluoroethylene

-80.50

6.92

3.87

o

C2H3F2 CH3CF2, cation

107.00

7.56

5.36

xx

C2H4F2 1,1-Difluoroethane

-118.80

5.54

1.74

o

BC2H3F2 F2BCHCH2

-171.00

4.59

5.10

h

C6H4F2 1,2-Difluorobenzene

-67.65

-0.86

-0.65

g

C6H4F2 1,3-Difluorobenzene

-73.90

2.43

1.44

z

C6H4F2 1,4-Difluorobenzene

-73.30

2.40

2.00

z

NF2 NF2.

10.10

7.97

9.19

e

NF2 Difluoro nitrogen, anion

-29.50

13.00

16.33

bbb

C4NH9F2 t-Butyldifluoroamine

-46.00

10.10

8.32

g

C7NH7F2 N,N'-Difluorobenzylamine

1.79

8.37

7.28

g

N2F2 cis-Difluorodiazene

16.40

6.78

10.45

e

N2F2 trans-Difluorodiazene

19.40

14.18

16.34

e

OF2 Difluorine oxide

5.90

-2.41

-1.64

e

Be2OF2 Be(OF)2

-287.90

12.77

-0.11

e

BOF2 F2BO

-200.00

0.81

8.71

ccc

BHOF2 Difluorohydroxyborane (1)

-259.00

0.41

0.29

g

BHOF2 F2BOH

-260.70

2.11

1.99

h

COF2 Carbonyl fluoride

-152.70

13.86

13.01

o

B3HO3F2 B3O3HF2

-475.80

0.36

-1.83

h

Li3F3 Lithium fluoride, trimer

-362.62

11.33

29.07

g

LiBeF3 Lithium trifluoroberyllate

-332.30

8.71

19.55

c

BF3 Boron trifluoride

-271.60

0.28

1.70

h

CF3 Trifluoromethyl, cation

99.30

7.41

2.60

uu

CF3 Trifluoromethyl

-112.40

-11.36

-13.45

e

CF3 Trifluoromethyl, anion

-163.40

-26.24

-25.99

bbb

CHF3 Trifluoromethane, cation

151.90

-1.92

-7.00

uu

CHF3 Trifluoromethane

-166.30

9.16

3.63

o

C2HF3 Trifluoroethylene

-117.30

-4.65

-7.71

o

C2H2F3 CF3CH2, cation

114.00

-0.43

-1.70

xx

C2H2F3 CH2F.CF2, cation

81.00

9.09

3.43

xx

C2H2F3 CF3CH2.

-123.60

-10.00

-14.08

ddd

C2H3F3 1,1,1-Trifluoroethane

-178.90

4.15

2.30

g

C7H5F3 (Trifluoromethyl)-benzene

-138.87

1.37

-0.44

g

C7H5F3 Trifluoromethylbenzene

-143.20

5.75

3.95

o

NF3 Nitrogen trifluoride

-31.60

3.43

2.37

e

C2NF3 Trifluoroacetonitrile

-118.40

0.03

-2.47

e

C2NF3 Trifluoromethylisocyanide

-99.70

-12.10

-7.59

g

BC3NH9F3 Trimethyamine-Boron trifluoride

-304.40

3.07

-0.20

c

BC2H6OF3 (CH3)2O-BF3

-328.20

10.85

11.87

h

BC4H10OF3 (CH3CH2)2O-BF3

-343.80

-4.51

-6.60

c

NOF3 F3NO

-39.00

9.10

-3.16

e

C2HO2F3 Trifluoroacetic acid

-243.00

1.75

3.94

g

B3O3F3 B3O3F3

-567.70

-1.89

-1.76

h

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

-311.50

-24.22

-8.87

i

BF4 Fluoroboric acid anion

-405.80

-15.07

-16.63

i

B2F4 Tetrafluorodiborane

-344.00

-4.33

3.31

h

CF4 Carbon tetrafluoride

-223.30

7.36

4.21

o

C2F4 Tetrafluoroethylene

-157.90

-8.56

-11.23

o

C6H2F4 1,2,4,5-Tetrafluorobenzene

-154.60

-2.23

-3.19

g

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

-189.35

6.01

3.43

g

N2F4 Tetrafluorohydrazine

-2.00

-5.86

-5.02

e

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

-41.60

7.09

3.14

g

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

-52.80

4.97

3.46

g

C7N2H14F4 1,1-Bis(difluoroamine)heptane

-52.80

1.67

0.85

g

COF4 Perfluoromethanol

-182.80

5.37

2.04

g

CO2F4 Bis(fluoroxy)perfluoromethane

-134.90

-2.42

-5.27

g

C6HF5 Pentafluorobenzene

-192.50

-4.41

-5.43

o

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

-201.60

-4.03

-4.38

g

CNF5 Pentafluoromethylamine

-169.00

9.02

6.90

g

CN3F5 Pentafluoroguanidine

22.87

-3.95

-6.96

g

C6HOF5 Pentafluorophenol

-228.80

-7.01

-6.08

g

C2F6 Hexafluoroethane

-321.20

9.32

6.85

e

C4F6 Perfluorobutadiene

-253.40

9.91

7.14

g

C6F6 Hexafluorobenzene

-242.50

6.26

5.43

g

CN2F6 Hexafluorodimethylamine

-108.83

3.28

1.49

g

C2OF6 Dimethyl perfluoroether

-368.95

2.79

-4.93

eee

C3OF6 Perfluoroacetone

-342.60

5.49

6.55

fff

C7H6O4F6 Hexafluoropentanedioic acid, dimethyl ester

-460.47

0.92

5.34

g

CN3F7 Heptafluoromethane triamine

-47.83

-5.18

-6.80

g

C3F8 Perfluoropropane

-426.15

15.88

13.77

eee

C4F8 Perfluorobut-2-ene

-389.90

5.52

1.03

g

C4F8 Perfluorocyclobutane

-369.50

-5.85

-10.77

o

C7F8 Octafluorotoluene

-356.80

5.37

3.50

g

CN4F8 Octafluoromethanetetramine

0.37

-3.56

-6.02

g

C3O2F8 Perfluorodimethoxymethane

-520.60

4.03

-6.42

eee

C4F10 n-Perfluorobutane

-515.30

6.45

5.41

g

C6F10 Decafluorocyclohexene

-461.90

-1.79

-4.23

g

C5NF11 Undecafluoropiperidine

-478.90

-2.53

-3.20

g

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

-84.40

-7.16

-8.02

g

C6F12 Dodecafluorocyclohexane

-590.50

1.65

2.11

g

C6OF14 Bis-(n-perfluoropropyl ether)

-769.30

7.26

7.84

g

C6NF15 Perfluorotriethylamine

-750.10

2.46

6.63

g

C7F16 Perfluoroheptane

-809.13

5.40

9.45

g

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

-767.73

-7.52

-4.34

g

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

-768.88

-6.32

-3.62

g

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

-897.06

-4.00

-1.47

g

C10F18 Perfluoro cis decalin

-866.18

-7.34

-1.04

g

C8OF18 Perfluoro-di(n-butyl) ether

-951.05

-8.31

-5.95

g

C10F22 Perfluoro-2,7-dimethyloctane

-1108.80

0.77

9.43

g

C12NF27 Perfluorotributylamine

-1334.50

-2.68

10.17

g

Ne Neon, atom

0.00

0.00

0.00

a

Na Sodium, cation

144.36

15.40

-14.08

g

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

48.50

-0.43

0.02

g

Na Sodium, atom

25.65

0.00

0.00

a

Na Sodium, anion

13.10

6.70

-11.18

ggg

NaH Sodium hydride

29.70

14.11

8.24

g

NaLi Sodium lithium

33.95

0.16

-2.05

c

NaCN Sodium cyanide

22.53

1.39

5.38

g

NaO Sodium oxide

20.00

7.28

14.03

g

NaHO Sodium hydroxide

-43.70

-0.89

-3.28

g

NaLiO Lithium sodium oxide

-25.00

-1.09

-8.84

g

NaH3O2 NaOH.H2O

-96.10

-13.70

-8.97

i

NaH4O2 Na(+)(H2O)2

-1.40

5.87

-0.82

i

NaBO2 NaBO2

-153.40

11.58

0.10

hhh

NaH5O3 NaOH.(H2O)2

-171.10

-17.59

-5.37

i

NaH6O3 Na(+)(H2O)3

-68.90

1.70

3.61

i

NaH8O4 Na(+)(H2O)4

-132.00

-4.24

5.21

i

NaCH5O5 NaHCO3.(H2O)2

-290.40

-29.56

-10.15

i

NaNH4O5 NaNO3.(H2O)2

-194.00

-19.98

-7.99

i

NaH12O6 Na(+)(H2O)6

-251.80

-66.78

2.86

i

NaF Sodium fluoride

-69.60

1.96

5.59

c

Na2 Sodium dimer, cation

147.61

-3.03

4.08

c

Na2 Sodium, dimer

33.95

-29.35

-6.50

c

Na2C2N2 Sodium cyanide, dimer

-2.10

-4.42

0.57

g

Na2O Disodium oxide

-8.60

-5.22

11.14

iii

Na2H2O2 Sodium hydroxide, dimer

-145.20

2.22

1.09

g

Na2F Disodium fluoride, cation

15.20

14.68

-4.61

jjj

Na2F2 Sodium fluoride, dimer

-202.34

8.67

2.92

g

Mg Magnesium, dication

561.30

-13.51

-18.20

g

Mg Magnesium, cation

211.33

-6.19

-4.32

g

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

100.21

34.57

-1.34

g

Mg Magnesium, atom

35.00

-7.45

-6.50

a

MgH Magnesium hydride (MgH)

40.50

41.77

10.35

e

MgH2 Magnesium hydride (MgH2)

37.50

0.27

9.38

kkk

MgCH4 Methyl magnesium hydride

28.40

-16.36

-2.64

kkk

MgC2H2 MgH(CCH)

80.30

-3.54

7.35

kkk

MgC2H4 MgH(CH=CH2)

57.60

-18.83

-9.43

kkk

MgC2H6 Dimethylmagnesium

15.30

-23.66

-11.15

kkk

MgC4H10 Mg(II)C2 (GIMNIZ)

8.20

-25.16

-17.75

i

MgC10H10 Dicyclopentadienyl magnesium

32.60

26.00

28.80

o

MgNH3 Amino magnesium hydride

14.80

32.62

14.61

kkk

MgCNH Magnesium hydride cyanide

51.40

-11.04

5.73

kkk

MgN2H4 Diamino magnesium

-6.20

85.53

28.78

kkk

MgC2N2 Magnesium cyanide

60.50

-3.19

8.92

kkk

MgC8N2H22 Mg(II)C2N2 (MEENMG)

-16.60

-5.20

0.38

i

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

78.50

20.54

-22.49

i

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

339.70

70.73

-5.08

i

MgO Magnesium oxide

34.00

-3.24

13.93

i

MgHO Magnesium hydroxide

-22.00

1.62

-9.21

lll

MgH2O Magnesium hydride hydroxide

-43.50

-12.75

-6.05

kkk

MgCNHO Magnesium cyanide hydroxide

-30.80

-3.40

1.36

kkk

MgH2O2 Magnesium di-hydroxide

-113.80

1.49

-0.20

i

MgC10H22O2 Mg(II)C2O2 (DOBXIB)

-101.30

-23.53

-18.17

i

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

-63.90

-20.34

-12.28

i

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

104.20

4.71

9.69

i

MgC10H14O4 Magnesium di-acetylacetonate

-273.20

-0.32

-1.00

mmm

MgC16N5H11O4 MgN3O2

-127.90

67.15

17.10

i

MgH10O6 Mg(OH)2.4(H2O)

-384.30

-23.45

-7.74

i

MgH11O6 Mg(II)(H2O)5.OH

-258.70

-20.20

-4.05

i

MgH12O6 Mg(++)(H2O)6

-52.30

-0.50

8.25

i

MgC10H18O6 Mg(II)O6 (DACAMG)

-388.30

-40.50

-9.14

i

MgC4H14O8 Mg(II)O6 (FELGUY)

-527.70

-51.95

1.32

i

MgC10N2H12O8 Magnesium EDTA (=)

-467.80

26.75

-16.47

i

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

-475.40

-1.38

9.77

i

MgC10N4H10O10 Mg(II)O6 (DAVGAI)

-519.90

-0.87

3.86

i

MgC8H14O12 Mg(II)O6 (BESXON)

-651.10

-47.91

-3.10

i

MgF Magnesium fluoride

-56.60

55.32

13.78

e

MgHF Magnesium hydride fluoride

-70.30

-2.95

10.50

kkk

MgCH3F Methyl magnesium fluoride

-74.60

-9.19

-1.71

kkk

MgF2 Magnesium difluoride

-173.00

33.51

35.86

c

Al Aluminum, cation

218.10

33.73

-9.00

e

AlH Aluminum hydride

62.00

-17.73

10.26

e

AlC3H9 Trimethylaluminum

-20.90

9.89

-3.70

o

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

-56.50

-25.69

1.01

i

AlC6H15 Triethylaluminum

-39.10

-2.14

-5.60

o

AlN Aluminum nitride

125.00

50.95

29.13

e

AlC3NH12 Al(III)C3N (LINZOX)

-56.70

20.56

19.13

i

AlC5NH12 Al(III)C3N (ANTMAL)

-7.10

-4.36

-2.82

i

AlO Aluminum oxide, cation

237.30

19.52

-9.61

e

AlO AlO

16.00

13.48

-9.65

e

AlO Aluminum oxide, anion

-64.40

19.88

14.39

e

AlHO Aluminum hydroxide, cation

171.00

4.10

7.14

i

AlHO Aluminum hydroxide

-43.00

4.03

4.96

e

AlHO H-Al=O

-8.00

-1.56

1.69

e

AlHO Aluminum hydroxide, anion

-55.00

-41.36

30.84

e

AlO2 Aluminum dioxide

-20.60

11.39

-2.51

e

AlO2 Aluminum dioxide, anion

-116.00

-33.22

-14.76

e

AlHO2 Aluminum oxide hydroxide

-110.00

-3.56

11.98

e

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

-189.20

-17.88

-2.80

i

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

-256.80

-54.68

-3.27

i

AlH12O6 Al(III)(H2O)6

319.20

-33.16

13.49

i

AlC10N2H12O8 Aluminum (III) EDTA

-509.80

46.48

-7.87

i

AlC6O12 Aluminum trisoxalate

-618.40

11.87

-1.75

i

AlC6HO12 Aluminum trisoxalato H1

-691.70

20.16

7.73

i

AlC6H2O12 Aluminum trisoxalato H2

-690.20

24.88

15.61

i

AlC6H3O12 Aluminum trisoxalato H3

-622.10

29.09

27.31

i

AlF Aluminum fluoride, cation

165.40

12.55

-18.50

e

AlF Aluminum fluoride

-63.50

5.20

-10.82

e

AlOF Aluminum oxide fluoride

-139.00

20.76

12.75

e

AlF2 Aluminum difluoride, cation

22.00

15.67

-7.90

e

AlF2 Aluminum difluoride

-166.00

7.46

13.13

e

AlF2 Aluminum difluoride, anion

-217.00

17.20

8.27

e

AlOF2 Aluminum difluoride oxide, anion

-311.56

4.34

27.45

e

AlF3 Aluminum trifluoride

-289.00

-19.68

-4.44

e

AlF4 Aluminum tetrafluoride, anion

-476.00

-7.98

20.43

e

LiAlF4 Lithium tetrafluoroaluminate

-440.39

-18.88

0.59

c

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

-333.50

-50.91

-11.52

i

NaAlF4 Sodium tetrafluoroaluminate

-446.70

-13.29

2.10

c

Al2O Dialuminum oxide, cation

155.90

13.05

2.23

e

Al2O Dialuminum oxide

-34.70

-3.54

-2.27

e

Al2O2 Al2O2, cation

135.60

-12.81

-6.81

e

Al2O2 Aluminum oxide, dimer

-94.30

-18.78

5.43

e

Al2F6 Aluminum trifluoride, dimer

-629.45

-18.88

1.68

e

Si Silicon, cation

261.02

9.28

12.77

g

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

17.58

1.19

-8.00

g

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

43.58

-43.58

-28.67

g

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

138.74

-46.11

10.34

g

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

95.20

-22.62

6.65

g

Si Silicon, atom

108.39

-28.18

-3.12

a

SiH SiH

86.30

7.77

7.44

c

SiH3 Silyl, cation

234.10

-7.43

-29.54

nnn

SiH3 Silyl

46.40

-18.39

2.42

ooo

SiH3 Silyl, anion

14.00

-14.53

-9.59

nnn

SiH4 Silane

8.20

5.91

-1.05

e

SiCH5 Methylsilyl

30.50

-21.97

0.41

ooo

SiCH6 Methylsilane

-7.80

2.64

-2.46

w

SiC2H6 Vinylsilane

-1.90

21.34

16.17

c

SiC2H7 Dimethylsilyl

14.30

-21.87

1.79

ooo

SiC2H8 Dimethylsilane

-20.00

-3.94

-6.41

w

SiC2H8 Ethylsilane

-15.00

5.74

1.78

ppp

SiC3H9 Trimethylsilyl

-0.80

-20.32

4.80

ooo

SiC3H10 Trimethylsilane

-37.40

-1.21

-1.74

w

SiC4H12 Diethylsilane

-43.60

13.98

12.81

qqq

SiC4H12 Tetramethylsilane

-55.70

4.83

6.70

rrr

SiC5H12 1,1-Dimethylsilacyclobutane

-33.70

4.18

1.32

w

SiC6H16 Triethylsilane

-39.50

-8.46

-6.98

qqq

SiC8H13 SiC4(-) (FOGMET)

-19.70

-12.83

-9.83

i

SiC8H20 Tetraethylsilane

-64.40

-0.18

4.68

qqq

SiC4NH9 SiC4 (BAWNUI)

-9.70

-10.87

-9.24

i

SiC8NH14 SiC3N(+) (CASKIQ)

123.90

-4.83

-6.10

i

SiC3H10O Trimethylsilicon hydroxide

-119.40

4.87

3.31

o

SiO2 Silicon dioxide

-73.00

-30.56

-7.42

e

SiC2H6O2 SiH3O (BAHTAF)

-117.90

-6.07

0.41

i

SiH4O4 Si(OH)4

-288.80

-4.23

-14.49

i

SiC6NH13O4 SiO4N (BOJLER)

-263.40

10.35

18.24

i

SiF Silicon fluoride

1.70

-20.56

-5.87

c

SiH3F Fluorosilane

-84.50

-10.00

-2.79

sss

SiC4H12F SiMe4F, anion

-147.50

15.43

4.23

ttt

SiF2 Silicon difluoride

-141.20

18.75

-6.91

uuu

SiH2F2 Difluorosilane

-189.00

-4.67

1.77

uuu

SiOF2 SiOF2

-231.00

4.37

-0.13

e

SiF3 Trifluorosilyl

-245.00

-8.61

2.60

ooo

SiHF3 Trifluorosilane

-287.00

2.74

1.78

e

SiC7N2H9F3 SiF3N2 (CEWVEF)

-271.50

9.25

7.82

i

SiC2H5OF3 SiF3C (BAZGUF)

-330.50

7.25

8.14

i

SiF4 Silicon tetrafluoride

-386.00

20.04

10.84

uuu

SiF5 Silicon pentafluoride, anion

-507.10

-10.86

-9.54

ttt

SiF6 SiF6(2-) (JIJKOC)

-525.70

-10.83

-2.80

i

Si2H6 Disilane

17.10

3.33

-0.36

vvv

Si2C6H18 Hexamethyldisilane

-85.80

9.15

12.25

w

Si2C6NH19 Hexamethyldisilazane

-113.90

12.90

9.71

o

Si2C6H18O Hexamethyldisiloxane

-185.80

4.72

8.23

o

Si2H6O7 H6Si2O7

-550.00

-1.59

-2.10

i

Si3H8 Trisilane

28.90

-1.32

-6.35

c

Si5C12H36 Si(SiMe3)4 (GUFMOJ)

-159.40

-0.79

11.36

i

P Phosphorus, cation

317.93

13.48

-18.24

g

P Phosphorus, atom

75.57

0.00

0.00

a

PH Phosphinidene

60.60

1.78

-3.50

e

PH2 Phosphino

30.10

9.40

3.24

e

PH3 Phosphine cation

231.00

1.02

-19.31

www

PH3 Phosphine

1.30

3.19

2.30

e

PH4 PH4(+)

178.00

-6.98

-12.24

www

CP Carbon monophosphide

107.50

19.73

25.17

www

CPH Methinophosphide

52.70

11.84

5.64

www

CPH5 Methylphosphine

-7.00

-0.75

0.40

xxx

C2PH5 Phosphetethene

28.40

-0.19

-6.92

www

C2PH7 Dimethylphosphine

-15.00

-1.32

-2.80

xxx

C2PH7 Ethylphosphine

-12.00

-0.27

0.67

xxx

C3PH9 Trimethylphosphine

-22.50

0.65

-7.76

o

C3PH10 Protonated trimethylphosphine

114.00

-7.15

-10.80

www

C4PH11 Diethylphosphine

-25.00

2.22

-0.46

xxx

BC6PH18 Trimethylborane-Trimethylphosphine

-68.30

-1.23

5.41

c

C18PH15 Triphenylphosphine

78.50

-11.43

-10.99

o

PN Phosphorus nitride

42.80

20.08

13.29

www

PNH HPN

75.30

1.48

0.87

www

PNH PNH

56.60

-1.64

-2.56

www

PNH2 PNH2 (singlet)

48.10

1.14

4.52

www

PNH2 trans-HPNH

33.70

8.41

6.71

www

C5PNH14 (CH3)2P=NEt

-24.60

5.28

-4.67

www

C5PNH14 Trimethylphosphine-N-ethylimine

-21.10

-0.20

-11.61

o

C6PN3H18 Hexamethylphosphorous triamide

-32.00

15.01

0.71

www

C12PN3H30 Tris(diethylamino)phosphine

-54.70

-0.75

-12.93

o

PO Phosphorus oxide

-5.60

3.13

-0.82

www

PHO HPO

-20.90

8.55

8.01

www

C3PH9O Trimethylphosphine oxide

-102.20

17.82

6.53

o

C18PH15O Triphenyl phosphine oxide

13.10

-4.02

-4.89

i

PO2 Phosphorus dioxide

-71.00

-4.46

8.20

www

PO3 Phosphorus trioxide, anion

-190.00

-35.87

-21.70

yyy

PHO3 HPO3

-135.00

-38.44

-13.24

yyy

CPH5O3 Methylphosphonic acid

-204.40

0.55

9.64

i

C2PH7O3 Ethylphosphonic acid

-210.10

4.22

11.28

i

C3PH9O3 Trimethyl phosphite

-168.30

0.82

11.06

o

C6PH15O3 Triethyl phosphite

-195.90

-15.92

9.96

o

C8PH19O3 Di-isopropyl ethylphosphonate

-236.40

8.53

5.40

i

C9PH21O3 Tri-isopropyl phosphite

-223.30

-17.16

2.44

o

CPH4O4 Methyl phosphate anion

-288.70

-0.41

3.97

i

CPH5O4 Methyl phosphate

-247.30

-4.28

6.10

i

C2PH4O4 Ethylene phosphate anion

-274.20

-8.07

-5.49

i

C2PH5O4 (C2H4)PO4H

-227.40

-14.77

-7.10

i

C2PH5O4 Ethylene phosphate

-233.20

-9.38

-3.19

i

C2PH6O4 Dimethyl phosphate anion

-285.50

2.39

4.40

i

C2PH7O4 Dimethyl hydrogen phosphate

-247.00

3.19

8.01

i

C3PH8O4 Methyl ethyl phosphate anion

-292.30

0.66

2.35

i

C3PH9O4 Trimethyl phosphate

-242.60

5.12

4.40

i

C6PH15O4 Triethyl phosphate

-273.40

9.74

6.80

i

C12PH27O4 Tri-n-butyl phosphate

-302.70

9.01

7.54

i

C18PH15O4 Triphenyl phosphate

-144.40

-24.40

-4.00

i

C3PN3O4 PO(OCN)3

-161.80

-23.96

-13.77

zzz

C2PH7O5 (C2H4)(PO4H2)-OH

-286.30

-11.88

-15.90

i

C3PH8O5 (C2H4)(PO4H)-OMe, anion

-328.60

8.95

-3.57

i

PF Phosphorus monofluoride (triplet)

-12.50

-11.56

-10.36

www

POF FPO

-111.70

0.92

4.03

www

PF2 Phosphorus difluoride

-114.40

-14.12

-9.55

www

POF2 OPF2

-171.10

-10.81

-2.32

www

CPH3OF2 Methylphosphonodifluoride

-233.23

9.58

7.77

aaaa

PF3 Phosphorus trifluoride

-229.00

-8.29

0.90

e

BPH3F3 Phosphorus trifluoride-Borane

-204.10

-9.80

8.83

c

BC3PH9F3 Trimethylphosphine-Boron trifluoride

-312.60

1.62

-3.90

c

POF3 Phosphorus oxyfluoride

-289.50

0.03

2.64

c

PF4 Phosphorus tetrafluoride

-287.90

10.02

17.06

www

PF4 Phosphorus tetrafluoride, anion

-325.00

-35.27

-9.28

www

PF5 Phosphorus pentafluoride

-381.10

13.33

1.49

e

PF6 Phosphorus hexafluoride, anion

-522.00

17.81

-3.84

ttt

P2 Phosphorus, dimer

35.40

-46.42

2.74

www

P2H4 P2H4

5.00

-6.58

-11.49

c

P2H4O7 Pyrophosphoric acid

-440.60

-26.67

2.98

i

CP3H6O10 Methyl triphosphate anion

-724.70

13.24

13.71

i

CP3H7O10 Methyl triphosphate

-637.30

-14.46

4.08

i

P4 Phosphorus, tetramer

14.10

5.19

5.65

www

P4O6 Phosphorus trioxide

-375.50

-24.01

-3.04

bbbb

P4O10 Phosphorus pentoxide

-694.10

49.17

41.88

g

S Sulfur, cation

305.30

-24.70

-18.93

g

S Sulfur, atom

66.40

0.00

0.00

a

S Sulfur, anion

16.77

-11.58

-11.91

e

HS Hydrogen sulfide (HS)

33.30

-0.97

-0.94

e

HS Hydrogen sulfide, anion

-17.10

-12.98

-10.77

e

H2S Hydrogen sulfide (H2S)

-4.90

1.39

3.21

e

BS Boron sulfide

58.10

17.70

7.80

cccc

CS Carbon sulfide

67.00

15.54

23.00

e

CH2S Thioformaldehyde

24.30

9.61

13.29

dddd

CH3S Methanethio radical

34.20

-8.11

-7.43

www

CH4S Thiomethanol

-5.40

0.21

2.04

o

C2H3S C2H3S

53.00

-8.70

-8.52

www

C2H4S Thiirane

19.70

3.94

5.36

o

C2H6S Dimethyl thioether

-8.90

1.54

3.68

o

C2H6S Thioethanol

-11.00

0.26

0.78

o

BC2H9S (CH3)2S-BH3

-10.60

-10.58

-6.24

c

C3H6S Thietane

4.40

1.41

0.35

g

C3H8S 1-Propanthiol

-16.20

0.42

0.93

o

C3H8S Isopropanthiol

-18.10

0.03

-1.26

e

C3H8S Methylethylthioether

-14.20

1.35

2.34

eeee

C4H4S Thiophene

27.60

2.04

3.00

o

C4H6S 2,3-Dihydrothiophene

21.80

-9.33

-10.26

ffff

C4H6S 2,5-Dihydrothiophene

20.90

-7.62

-9.64

ffff

C4H8S cis Dimethylthiirane

2.70

4.91

3.87

eeee

C4H8S Tetrahydrothiophene

-8.10

-2.16

-4.15

o

C4H8S trans dimethylthiirane

0.90

5.69

4.69

eeee

C4H10S Butanethiol

-21.10

0.29

0.87

e

C4H10S Diethyl thioether

-19.89

0.11

0.65

o

C4H10S Methylpropylthioether

-19.50

1.65

2.62

eeee

BC4H13S (CH3CH2)2S-BH3

-30.50

-2.35

1.82

c

C5H10S Cyclopentanthiol

-11.40

-4.93

-7.49

gggg

C5H10S Thiacyclohexane

-15.12

-0.79

-2.71

o

C6H6S Thiophenol

26.90

-3.80

-2.84

o

C6H12S Cyclohexanethiol

-22.96

-0.68

-3.40

w

C6H14S 2,3-Dimethyl-2-butanethiol

-35.34

2.09

-1.45

g

C6H14S 2-Methyl-2-pentanethiol

-35.37

0.72

-2.44

g

C6H14S Butyl ethyl sulfide

-30.30

1.92

1.78

g

C6H14S Methyl pentyl sulfide

-29.10

1.16

2.24

g

C7H8S Methyl phenyl sulfide

23.25

-2.10

-0.39

g

C7H8S Toluenethiol

23.60

-3.33

-2.71

o

C7H14S 3(tert-Butyl)-1-propene

-11.10

-0.13

-3.72

g

C7H16S 1-Heptanethiol

-35.73

-0.30

0.51

g

C8H10S Benzyl methyl sulfide

19.00

-0.98

0.06

g

C8H10S Ethyl phenyl sulfide

18.40

-2.68

-2.28

g

C8H18S Di-tert-butyl sulfide

-45.05

-1.15

-8.10

g

C8H18S Diisobutyl sulfide

-42.90

3.81

2.79

g

C12H10S Diphenyl sulfide

55.30

-1.10

-1.28

www

CNHS Hydrogen isothiocyanate

30.00

1.99

6.17

e

C2NH3S Methyl isothiocyanate

27.10

3.98

7.64

nn

C2NH3S Methyl thiocyanate

38.33

-9.45

-3.63

nn

C2NH5S Ethanethioamide

2.30

3.84

0.14

g

C4NH5S 4-Methylthiazole

26.71

2.76

2.89

g

C7NH5S Benzothiazole

48.80

2.76

3.16

g

C7NH8S Benzenecarbothioamide

35.33

-0.91

-2.68

g

C9NH11S N,N-(Dimethyl)thiobenzamide

32.53

6.42

3.76

g

C12NH9S Phenothiazine

66.49

-13.39

-15.51

g

CN2H4S Thiourea

5.50

3.00

0.01

hhhh

C5N2H12S Tetramethylthiourea

5.47

9.08

5.17

g

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

1.60

3.63

10.56

g

SO Sulfur monoxide (triplet)

1.20

-0.87

-6.28

e

HSO HOS

5.00

-11.72

-16.47

www

CSO Carbon oxysulfide

-33.85

9.23

8.18

o

C2H2SO Ethyne sulfenic acid

24.40

-0.57

-0.02

g

C2H4SO Thiolacetic acid

-43.50

-2.64

-4.71

ll

C2H6SO Dimethyl sulfoxide

-36.09

-1.49

3.35

o

C4H8SO S-Ethylthioacetate

-54.50

0.13

-2.84

www

C4H10SO Diethyl sulfoxide

-49.10

1.95

6.14

o

C6H6SO Benzenesulfenic acid

-8.10

-0.67

-1.92

g

C6H14SO Dipropyl sulfoxide

-60.90

5.00

8.65

g

C12H8SO Phenoxathiin

30.07

-11.94

-11.26

g

C12H10SO Diphenyl sulfoxide

25.60

-2.04

4.48

g

C13H8SO Thioxanthone

22.50

-4.06

-3.48

g

C8N2H20SO Bis-diethylamine sulfoxide

-66.20

6.01

11.07

iiii

SO2 Sulfur dioxide

-71.00

5.80

8.10

e

H2SO2 S(OH)2

-67.00

6.79

5.05

www

C2H6SO2 Dimethyl sulfone

-89.10

-2.65

-5.06

g

C3H8SO2 Methylethyl sulfone

-97.60

2.36

0.41

o

C4H6SO2 2,5-Dihydrothiophene sulfone

-61.10

-7.13

-11.22

g

C4H6SO2 Divinyl sulfone

-36.00

-7.18

-6.20

o

C4H10SO2 Diethyl sulfone

-102.50

3.78

2.33

o

C4H10SO2 Methyl-i-propyl sulfone

-103.60

3.04

1.25

g

C5H12SO2 Methyl n-butyl sulfone

-109.87

4.49

2.59

g

C5H12SO2 Methyl-t-butyl sulfone

-113.10

6.41

4.22

g

C6H14SO2 Di-n-propyl sulfone

-111.92

3.33

1.47

g

C6H14SO2 Ethyl-t-butyl sulfone

-117.44

7.02

5.36

g

C7H16SO2 Diethoxy ethylthiomethane

-104.40

1.90

-3.86

g

C8H10SO2 Benzyl methyl sulfone

-65.00

1.32

-0.58

g

C8H10SO2 p-Tolyl methyl sulfone

-65.27

-4.30

-6.01

g

C8H18SO2 Di-i-butyl sulfone

-128.00

10.54

9.33

g

C8H18SO2 Di-n-butyl sulfone

-122.20

3.14

1.82

g

C8H18SO2 Di-tert-butyl sulfone

-130.60

10.66

8.58

g

C8H18SO2 Diisobutyl sulfone

-128.02

8.08

3.91

g

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

-49.90

-6.50

-7.47

g

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

-47.00

-8.22

-7.24

g

C11H14SO2 2-Butenyl p-tolyl sulfone

-57.50

-3.26

-4.20

g

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

-57.70

-3.42

-5.72

g

C11H14SO2 3-Butenyl p-tolyl sulfone

-54.00

-1.51

-2.84

g

C12H10SO2 Diphenyl sulfone

-28.38

2.01

2.97

g

C3NH7SO2 Cysteine

-86.10

-10.47

-5.02

i

C5NH11SO2 Methionine

-98.83

0.86

-0.18

g

SO3 Sulfur trioxide

-94.60

-6.85

0.98

e

HSO3 HOSO2(-)

-166.00

6.51

8.03

g

H2SO3 H2SO3

-127.00

-6.00

0.30

www

C2H6SO3 Dimethyl sulfite

-115.50

-4.22

-8.88

g

C3H8SO3 (CH3O)(C2H5O)SO

-125.20

-2.97

-7.41

www

C4H10SO3 Diethyl sulfite

-131.90

-4.44

-7.97

g

C6H14SO3 Dipropyl sulfite

-140.50

-6.63

-9.23

g

C8H18SO3 Di-n-butyl sulfite

-149.40

-6.01

-8.29

g

LiC10NH18SO3 Li(I)O3N (FOBHEJ)

-163.20

3.68

1.27

i

H2SO4 Sulfuric acid

-175.70

-2.17

7.68

e

LiSO4 Lithium sulfate anion

-247.30

7.48

9.65

g

Li2SO4 Lithium sulfate

-248.80

-0.37

10.60

e

C2H6SO4 Dimethyl sulfate

-164.20

0.95

-1.08

g

C3H9SO4 (CH3O)3SO

-164.10

14.79

1.86

www

C4H10SO4 Diethyl sulfate

-180.70

1.22

-0.68

g

C6H14SO4 Dipropyl sulfate

-189.30

0.06

-1.61

g

C8H18SO4 Di-n-butyl sulfate

-198.10

-2.72

-0.97

g

LiC9NH16SO4 Li(I)O4N (BARVOF)

-178.70

-6.51

-6.54

i

LiC13NH24SO4 Li(I)O4N (BARVIZ)

-214.70

-0.64

-5.99

i

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

-335.70

-23.98

-2.90

i

SF Sulfur fluoride

-4.10

1.67

-2.57

e

SO2F SO2F

-87.20

-20.15

-17.40

www

HSO3F Fluorosulfonic acid (HOSO2F)

-180.00

-1.18

6.03

www

SF2 Sulfur difluoride

-70.90

2.02

-3.15

e

SOF2 Thionyl fluoride

-130.00

2.25

2.95

e

SO2F2 Sulfuryl fluoride

-181.30

-0.44

3.79

e

SF3 Sulfur trifluoride

-120.20

4.88

-10.18

www

SOF3 SOF3

-137.20

-28.06

-31.57

www

C4H5SOF3 S-Ethyl trifluorothioacetic acid

-194.90

-0.94

-5.12

g

SF4 Sulfur tetrafluoride

-182.40

2.78

-7.37

e

SOF4 Sulfur oxide tetrafluoride

-207.00

-20.83

-25.57

hhhh

SF5 Sulfur pentafluoride

-217.10

8.99

-6.20

e

SF5 Sulfur pentafluoride, anion

-291.00

7.08

-8.86

ttt

HSOF5 SF5OH

-289.90

-3.84

-13.36

www

SF6 Sulfur hexafluoride

-291.40

0.02

-10.40

e

NaSO4 Sodium sulfate, anion

-230.80

-2.53

-2.01

g

Na2SO4 Sodium sulfate

-247.00

7.36

-0.10

e

MgS Magnesium sulfide

42.40

-11.97

-12.30

i

MgH2S Magnesium hydride hydrosulfide

5.00

-14.02

8.78

kkk

MgH2SO Magnesium hydrosulfide hydroxide

-76.20

-8.40

-2.34

kkk

AlS Aluminum sulfide

57.10

7.31

-9.07

cccc

SiC9H21SO3 SiC3S(-) (ITIBOC)

-317.90

19.27

11.91

i

PS Phosphorus monosulfide

42.20

6.69

-39.54

www

S2 Sulfur dimer

30.80

1.25

6.32

e

HS2 HS2

22.10

-1.59

-8.36

www

H2S2 Hydrogen disulfide

3.71

-1.52

-2.01

nn

BS2 BS2

28.90

2.80

4.92

c

B2S2 S-B-B-S

36.10

3.28

5.70

c

CS2 Carbon disulfide

28.00

11.55

20.09

e

CH4S2 CH3SSH

-0.90

-1.42

-1.15

dddd

C2H6S2 (CH3)2S=S

4.00

-1.18

-1.30

www

C2H6S2 1,2-Ethanedithiol

-2.30

-0.28

-1.49

www

C2H6S2 2,3-Dithiabutane

-5.60

-0.99

0.10

o

C2H6S2 CH3SCH2SH

0.10

-0.83

2.58

dddd

C2H6S2 Ethanedithiol-1,2

-2.20

-0.38

-1.58

e

C3H8S2 Propane-1,3-dithiol

-7.00

-0.54

-1.61

gggg

C4H10S2 (C2H5S)2

-17.80

0.04

-1.42

jjjj

C4H10S2 1,4-Butanedithiol

-12.00

-0.99

-2.12

www

C6H14S2 3,6-Dithiaoctane

-19.83

1.75

-1.10

g

C6H14S2 Dipropyl disulfide

-28.04

0.34

-1.04

g

C6H14S2 Ethyl tert-butyl disulfide

-32.80

-0.08

-4.66

g

C7H16S2 Isopropyl tert-butyl disulfide

-39.90

-0.26

-6.20

g

C8H18S2 Di-tert-butyl disulfide

-47.80

0.32

-7.22

g

C8H18S2 Dibutyldisulfide

-37.85

0.03

-1.23

g

C12H10S2 Diphenyl disulfide

58.20

-8.42

-7.84

www

C7NH15S2 Diisopropyldithiocarbamic acid

-4.28

5.08

-0.95

g

C7NH15S2 Dipropyldithiocarbamic acid

-3.63

-2.45

-4.96

g

C2N2S2 S2(CN)2

82.30

-11.07

-3.59

o

C2N2S2 Thiocyanogen

82.30

-4.91

5.82

g

C8N2H20S2 Bis-diethylamino disulfide

-16.80

-5.44

-8.80

iiii

C3H4S2O 1,3-Dithiolan-2-one

-30.10

0.23

-4.33

www

LiC21NH26S2O2 Li(I)O2S2 (YUBVUM)

-78.70

-0.89

-15.29

i

C6N2H12S2O3 CYS-CYS

-122.30

-16.23

-13.63

i

C12H10S2O4 Diphenyl disulfone

-115.04

35.62

43.55

g

S2F2 FSSF

-68.40

-2.21

-10.69

hhhh

S2F2 SSF2

-95.94

27.06

20.39

e

MgH2S2 Magnesium di-hydrosulfide

-26.50

-16.64

1.52

kkk

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

69.00

-25.77

-9.36

i

MgC10N2H12S2O4Mg(II)S2O4 (KIWSEO)

-156.90

10.77

10.40

i

MgC20N2H22S2O2Mg(II)S2N2O2 (EHUFUI)

-447.30

13.47

1.08

i

SiC8H10S2 SiC2S2 (GUMZUJ)

-20.80

-4.13

-1.95

i

SiC17NH17S2O4 SiO2S2N (EBUPIA)

-175.60

-24.21

-25.09

i

Si2C4H12S2 Si2C4S2 (CADLOI)

-111.80

11.51

6.66

i

S3 Sulfur, trimer (open chain)

33.90

-1.85

-3.60

www

HS3 HS3

25.30

-1.32

1.03

www

HS3 Hydrogen trisulfide

7.30

15.25

6.65

www

C2H6S3 2,3,4-Trithiapentane

-3.00

-3.50

-2.26

www

C3H2S3 1,3-Dithiol-2-thione

60.50

-10.18

-2.09

www

C3H4S3 1,3-Dithiolan-2-thione

22.70

9.24

15.21

e

BC3H9S3 Trimethylthioborane

-36.90

-6.96

-7.03

o

BC6H15S3 Triethylthioborane

-66.70

5.66

1.69

o

C7H4S3 1,3-Benzodithiole-2-thione

57.84

1.24

9.30

g

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

60.00

0.90

-0.91

g

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

29.54

0.45

5.81

g

BC9H21S3 Tri-n-propylthioborane

-79.50

3.17

-0.46

o

BC18H15S3 Triphenylthioborane

46.30

-9.07

-4.35

o

S4 Sulfur tetramer

32.70

16.53

-23.40

c

S4 Sulfur, tetramer (open chain)

34.80

12.82

2.27

www

H2S4 Hydrogen tetrasulfide

10.57

4.49

8.01

nn

SiC4H8S4 SiS4 (DANCUQ)

-58.90

7.14

11.89

i

S5 Sulfur, pentamer

26.10

6.85

2.57

www

H2S5 Hydrogen pentasulfide

13.84

-8.57

-8.31

nn

S6 Sulfur, hexamer

24.40

0.41

-2.56

www

Si4C4H12S6 SiS3C (MSISUL10)

-227.00

-3.27

-2.80

i

S8 S8

24.00

-11.03

-10.78

e

Cl Chlorine, cation 3P(u)

268.00

-0.20

-2.10

g

Cl Chlorine, cation

328.78

-32.13

-39.53

g

Cl Chlorine, atom

28.99

-0.20

-0.03

a

Cl Chloride, anion

-55.90

-3.96

-4.33

e

HCl Hydrogen chloride

-22.10

1.61

-9.90

e

LiCl Lithium chloride

-46.78

1.83

-7.08

e

BeCl Beryllium chloride

14.51

-0.57

-11.85

e

BCl Boron chloride

35.70

17.57

-5.11

h

BH2Cl BH2Cl

-20.50

5.11

7.44

i

CCl Chloromethylidyne

111.30

-10.98

-9.92

www

CHCl Chloromethylene

80.00

-5.54

-4.06

e

CH3Cl Methyl chloride

-20.00

3.46

4.94

e

CH4Cl CH3ClH(+)

189.00

2.63

-11.96

www

C2HCl Chloroacetylene

51.10

5.85

2.32

e

C2H3Cl Chloroethylene

8.60

-3.33

-2.76

e

C2H5Cl Chloroethane

-26.80

1.27

2.93

c

C3H5Cl 2-Chloropropene

-5.00

-2.57

-2.34

www

C3H7Cl 1-Chloropropane

-31.60

0.94

2.64

www

C3H7Cl 2-Chloropropane

-34.60

-0.64

0.54

www

C4H9Cl 1-Chloro-2-methylpropane

-38.10

1.09

3.07

www

C4H9Cl 2-Chloro-2-methylpropane

-43.00

-2.25

-2.03

g

C5H11Cl 1-Chloropentane

-41.80

1.11

2.93

www

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

-29.90

-0.51

0.31

i

C6H5Cl Chlorobenzene

13.01

0.06

0.66

g

C7H7Cl Benzyl chloride

4.50

2.13

4.96

www

C8H9Cl 1-Chloro-4-ethylbenzene

-0.90

0.59

1.45

www

C10H7Cl 1-Chloronaphthalene

27.50

2.38

2.89

g

C10H7Cl 2-Chloronaphthalene

32.80

-2.66

-3.06

g

CNCl Cyanogen chloride

31.60

1.35

0.45

e

C7NH8Cl 3-Chloro-4-methylaniline

4.00

-2.88

-2.45

g

LiC21N3H27Cl Li(I)N3Cl (GAJYAR)

-50.60

-11.87

-5.52

i

ClO Chlorine oxide

24.19

0.49

4.15

g

HClO Hypochlorous acid

-17.80

-5.28

-0.01

e

LiClO Lithium hypochlorite

-3.40

-29.10

-29.97

g

LiH2ClO LiCl.H2O

-114.80

2.83

-2.61

i

BClO BOCl

-75.00

-17.66

-15.97

h

CClO Carbonyl chloride (COCl)

-15.00

-1.80

-6.98

www

C2H3ClO Acetyl chloride

-58.00

-0.45

-0.14

www

C6H5ClO 3-Chlorophenol

-36.60

4.67

4.85

www

C6H5ClO 4-Chlorophenol

-34.80

3.42

4.05

www

C7H5ClO 2-Chlorobenzaldehyde

-15.10

-0.42

2.48

www

C7H5ClO Benzoyl chloride

-26.10

3.24

4.62

o

NClO Nitrosyl chloride

12.36

5.30

8.39

e

ClO2 Chlorine dioxide

25.00

16.69

14.27

e

C2H3ClO2 Chloroacetic acid

-104.00

1.58

2.98

www

BC2H6ClO2 Dimethoxychloroborane

-178.20

5.17

2.66

c

C7H5ClO2 2-Chlorobenzoic acid

-77.70

4.47

5.38

www

C7H5ClO2 3-Chlorobenzoic acid

-81.70

7.29

8.22

www

C7H5ClO2 4-Chlorobenzoic acid

-81.50

6.36

7.03

www

NClO2 Nitryl chloride

2.90

3.79

-0.27

e

ClO3 O3Cl

43.10

15.74

-3.77

www

B3H2ClO3 B3O3H2Cl

-313.80

-9.90

-14.44

h

ClO4 O4Cl(-)

-81.00

-1.73

8.17

www

HClO4 HOClO3

1.20

6.80

15.14

www

LiC8H20ClO4 Li(I)O4Cl (CEJQIR)

-264.70

8.83

1.18

i

LiH10ClO5 Li(+)(H2O)5.Cl

-366.80

-47.79

-16.80

i

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

-278.30

10.90

21.06

i

ClF Chlorine fluoride

-12.10

-8.03

-4.60

e

HClF Hydrogen chloride fluoride, anion

-142.00

7.79

0.79

ttt

Li2ClF Lithium chloride fluoride

-180.00

-0.52

-4.49

g

CH2ClF Fluorochloromethane

-62.60

4.60

1.79

e

ClOF OFCl

12.90

-4.35

3.67

www

CClOF Carbonyl fluoride chloride

-102.00

8.51

6.82

e

ClO2F FClO2(-)

-60.90

-9.46

-17.87

www

ClO3F Perchloryl fluoride

-5.12

28.67

30.39

e

ClF2 ClF2

-25.00

13.93

16.07

www

BClF2 Chlorodifluorborane

-211.60

-1.59

-1.69

g

CHClF2 Difluorochloromethane

-115.60

4.36

0.75

o

NClF2 NClF2

4.40

-2.69

-4.98

www

ClF3 Chlorine trifluoride

-38.00

6.85

7.09

e

CClF3 Trifluorochloromethane

-169.20

0.56

-2.45

e

C2ClF3 Chlorotrifluoroethene

-132.70

4.97

2.30

www

ClF5 Chlorine pentafluoride

-54.00

-5.39

-13.09

e

C2ClF5 Chloropentafluoroethane

-266.30

-1.90

-3.74

g

C6ClF5 Chloropentafluorobenzene

-193.50

-8.28

-10.04

g

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

-810.68

4.50

5.12

g

NaCl Sodium chloride, cation

165.20

15.43

-13.39

c

NaCl Sodium chloride

-43.36

7.38

-6.04

g

Na2Cl Disodium chloride, cation

60.20

14.36

-12.82

jjj

MgCl Magnesium chloride

-10.30

38.08

-3.98

e

MgHCl Magnesium hydride chloride

-29.90

-7.13

3.32

kkk

MgClF Magnesium chloride fluoride

-138.10

24.54

22.28

kkk

AlCl Aluminum chloride, cation

206.00

15.82

-11.16

e

AlCl Aluminum chloride

-12.30

3.81

-13.00

e

AlClO Aluminum chloride oxide

-83.20

10.50

6.39

e

AlClF Aluminum chloride fluoride, cation

66.00

12.54

-1.63

e

AlClF AlClF

-117.00

10.96

11.82

e

AlClF2 Aluminum chloride difluoride

-238.80

-11.11

-3.80

e

SiCl Silicon chloride

45.30

4.72

-1.50

c

SiH3Cl Chlorosilane

-32.40

3.11

1.16

uuu

SiC2H7Cl Chlorodimethylsilane

-69.90

4.07

3.38

qqq

SiC3H9Cl Chlorotrimethylsilane

-84.60

4.56

5.65

o

SiC3H9Cl SiC3Cl (GUHHAS)

-88.20

8.17

9.25

i

SiClF4 SiF4Cl, anion

-465.30

-3.69

-6.02

ttt

PCl Phosphorus chloride

25.60

12.70

5.16

www

PClO Phosphorus monoxide monochloride

-64.70

7.83

6.13

www

SCl SCl

41.80

-12.80

-14.09

www

CH3SCl CH3SCl

-10.10

2.65

3.85

i

C6H5SCl C6H5SCl

25.30

-3.91

-2.81

www

SClO SOCl

-17.40

-7.67

-11.26

www

HSClO3 HOSO2Cl

-133.00

1.35

6.19

www

SClF5 SF5Cl

-248.30

5.36

-7.03

www

Cl2 Chlorine

0.00

4.93

-0.42

b

HCl2 Hydrogen dichloride, anion

-100.20

-5.15

-20.52

g

Li2Cl2 Lithium chloride, dimer

-141.90

5.89

-10.46

c

BeCl2 Beryllium dichloride

-86.10

24.28

-3.65

e

BHCl2 BHCl2

-64.40

10.55

9.14

i

BHCl2 Dichloroborane (1)

-59.30

5.45

4.04

g

CCl2 Dichloromethylene

57.00

-13.81

-12.77

e

CHCl2 CHCl2(+)

212.00

9.98

-1.04

www

CH2Cl2 Dichloromethane

-22.96

4.75

5.09

o

C2Cl2 Dichloroacetylene

51.00

6.61

-0.06

g

C2H2Cl2 1,1-Dichloroethylene

0.60

-0.44

-1.92

www

C2H2Cl2 cis-Dichloroethylene

1.00

-0.75

-0.08

e

C2H2Cl2 trans-1,2-Dichloroethylene

1.10

-1.28

-2.50

www

C2H4Cl2 1,1-Dichloroethane

-30.50

-1.06

-0.48

www

C2H4Cl2 trans-1,2-Dichloroethane

-30.30

0.38

0.68

www

C3H6Cl2 1,2-Dichloropropane

-38.90

-1.51

-0.59

www

C6H4Cl2 1,2-Dichlorobenzene

7.89

-2.03

-0.31

g

C6H4Cl2 1,3-Dichlorobenzene

6.72

-2.31

-2.58

g

C6H4Cl2 1,4-Dichlorobenzene

5.88

-1.54

-1.72

g

BeC4N2H6Cl2 Be(II)Cl2N2 (MECYBC)

-69.80

-3.09

-12.08

i

BeC8N2H22Cl2 Be(II)Cl2N2 (VALHAS)

-174.30

-1.89

7.22

i

Cl2O Chlorine monoxide

21.00

-16.11

-12.47

g

CCl2O Carbonyl chloride

-52.60

4.74

2.14

e

BeC4H10Cl2O Be(II)Cl2 (ETBECL)

-176.50

11.07

3.10

i

Cl2O2 Cl2O2

29.70

-15.04

-13.69

www

C2Cl2O2 Oxalyl chloride

-80.25

4.26

3.96

g

BeC8H20Cl2O2 Be(II)Cl2O2 (ETBECL01)

-253.10

-3.59

3.83

i

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

-40.20

4.71

5.77

g

B3HCl2O3 B3O3HCl2

-353.40

-6.69

-10.19

i

Cl2O7 Chlorine heptoxide

65.00

-4.42

12.48

c

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

8.60

-8.38

-2.00

g

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

-17.60

3.46

9.06

g

BCl2F Dichlorofluorborane

-154.00

0.43

0.99

g

CHCl2F Fluorodichloromethane

-67.70

2.41

0.59

ccc

CCl2F2 Difluorodichloromethane

-117.50

-2.64

-4.36

e

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

-223.90

1.70

0.14

g

Na2Cl2 Sodium chloride, dimer

-135.34

14.02

9.52

g

MgCl2 Magnesium dichloride

-93.80

11.54

3.81

e

MgC8H20Cl2O6 Mg(II)O4Cl2 (CEXWUX10)

-481.00

-7.45

-1.05

i

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

-247.90

-15.18

1.64

i

AlCl2 AlCl2, cation

115.00

-4.01

-3.25

e

AlCl2 Aluminum dichloride

-67.00

7.57

24.04

e

AlCl2 Aluminum dichloride, anion

-115.00

-6.16

-14.62

e

AlCl2F Aluminum dichloride fluoride

-189.00

-3.98

-2.56

e

SiCl2 Silicon dichloride

-40.60

19.33

1.43

uuu

SiH2Cl2 Dichlorosilane

-75.30

6.92

3.29

uuu

SiCH4Cl2 Dichloromethylsilane

-96.00

8.18

4.79

o

SiC2H6Cl2 Dichlorodimethylsilane

-109.50

5.03

3.33

w

PCl2 Phosphorus dichloride

-21.30

-1.96

-7.35

www

C2PH5Cl2 PCl2(C2H5)

-66.00

5.70

-1.71

www

PCl2O OPCl2

-70.90

-5.68

-4.84

www

CPH3Cl2O Methylphosphonodichloride

-124.10

4.31

5.59

aaaa

C2PH5Cl2O Ethylphosphonic dichloride

-136.40

11.80

14.17

o

SCl2 Sulfur dichloride

-4.20

2.59

2.32

e

SCl2O Thionyl chloride

-50.80

4.93

4.19

nn

SCl2O2 Sulfuryl chloride

-86.20

2.89

4.74

e

S2Cl2 ClSSCl

-4.00

-0.76

2.41

e

Cl3 Cl3(-)

-72.50

-5.72

-19.78

www

Li3Cl3 Lithium chloride, trimer

-227.40

9.74

-14.49

i

BCl3 Boron trichloride

-96.40

2.95

4.40

h

CHCl3 Chloroform

-24.66

4.74

3.69

ccc

C2HCl3 Trichloroethylene

-2.00

-1.60

-3.10

e

C2H3Cl3 1,1,1-Trichloroethane

-35.50

-0.81

-1.35

o

C2H3Cl3 1,2,2-Trichloroethane

-35.42

1.71

2.59

g

C6H3Cl3 1,2,3-Trichlorobenzene

1.97

-2.79

-0.14

g

C6H3Cl3 1,2,4-Trichlorobenzene

1.16

-3.21

-2.47

g

C6H3Cl3 1,3,5-Trichlorobenzene

-0.61

-2.68

-3.99

g

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

-223.10

6.60

7.52

i

B3N3H3Cl3 B3N3Cl3H3

-237.70

-1.91

-2.10

h

C2HCl3O Trichloroacetaldehyde

-47.00

-1.01

0.53

www

B3Cl3O3 B3O3Cl3

-390.10

-5.96

-8.31

h

CCl3F Fluorotrichloromethane

-69.00

-1.89

-2.77

e

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

-173.70

-1.21

-0.52

g

AlCl3 Aluminum trichloride

-139.72

0.37

-0.22

e

AlC3NH9Cl3 Al(III)Cl3N (CMAMAL01)

-189.10

21.31

1.09

i

SiCl3 Trichlorosilyl

-76.00

-16.37

-3.91

ooo

SiHCl3 Trichlorosilane

-119.30

13.88

6.72

uuu

SiCH3Cl3 Trichloromethylsilane

-131.20

7.26

1.73

w

PCl3 Phosphorus trichloride (+)

161.30

0.28

-16.99

www

PCl3 Phosphorus trichloride

-69.00

-3.13

-5.60

e

PCl3O Phosphorus oxychloride

-132.80

3.74

10.97

c

SCl3 Sulfur trichloride

8.80

-17.84

-22.58

www

SCl3O SOCl3

-47.50

2.23

-2.26

www

PSCl3 Phosphorus thiochloride

-69.50

-6.86

-11.20

www

B2Cl4 B2Cl4

-117.10

7.49

9.64

h

CCl4 Carbon tetrachloride

-22.90

1.43

-0.28

e

C2Cl4 Tetrachloroethylene

-2.70

-3.76

-5.43

o

C2H2Cl4 1,1,2,2-Tetrachloroethane

-37.20

1.13

2.85

g

C2H2Cl4 1,2,2,2-Tetrachloroethane

-32.42

-4.43

-2.33

g

C6H2Cl4 1,2,3,4-Tetrachlorobenzene

-6.07

-0.86

2.63

g

C6H2Cl4 1,2,3,5-Tetrachlorobenzene

-8.34

0.32

1.84

g

C6H2Cl4 1,2,4,5-Tetrachlorobenzene

-7.80

-0.15

1.46

g

C2Cl4O2 Trichloroacetyl chloride

-60.50

-11.76

-8.71

g

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

-44.40

-6.62

-5.71

www

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

-234.80

3.10

-1.83

i

Mg2Cl4 Magnesium dichloride, dimer

-228.10

15.26

6.82

e

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

-275.10

6.70

5.07

i

Al2C2H6Cl4 Al(III)CCl3 (MALCLD)

-237.90

0.42

-6.36

i

Al2C4N2H12Cl4 Al(III)Cl2N2 (MADALC10)

-281.00

59.12

0.23

i

SiCl4 Silicon tetrachloride

-158.40

15.88

8.30

e

SiC10N2H10Cl4 SiCl4N2 (JEPCOW)

-93.40

-33.23

-22.69

i

Si2CNH5Cl4 Si2Cl6H2N (GILQEX)

-184.00

2.25

-7.07

i

PCl4 Phosphorus tetrachloride

-55.90

-11.93

-20.70

www

SCl4 Sulfur tetrachloride

-0.70

-7.21

-12.95

www

SCl4O SOCl4

-55.70

27.26

28.85

www

C2HCl5 Pentachloroethane

-33.90

-4.47

-0.04

www

C6HCl5 Pentachlorobenzene

-9.56

-2.96

1.25

g

C6HCl5O Pentachlorophenol

-53.80

-0.28

3.88

www

SiCl5 Silicon pentachloride, anion

-237.20

-5.37

-8.06

ttt

PCl5 Phosphorus pentachloride

-86.10

1.56

-4.46

e

SCl5 Sulfur pentachloride

-8.60

7.32

1.52

www

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

-357.20

19.81

-0.10

i

C2Cl6 Hexachloroethane

-34.50

-5.94

1.38

o

C6Cl6 Hexachlorobenzene

-8.60

-8.21

-1.42

o

C6H6Cl6 gamma Hexachlorocyclohexane

-70.70

-5.22

3.46

g

Al2Cl6 Aluminum trichloride dimer

-309.70

-6.86

0.06

e

Si2Cl6 Hexachlorodisilane

-243.50

18.31

15.58

vvv

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

-175.90

-4.87

8.57

www

SCl6 Sulfur hexachloride

21.90

-15.87

-5.65

hhhh

Si2C2Cl8 Si2Cl6C2 (FAZKUM)

-222.60

-15.43

-6.80

i

Ar Argon, atom

0.00

0.00

0.00

a

K Potassium, cation

121.40

12.74

-12.32

g

K Potassium, atom

21.42

0.00

0.00

a

KH Potassium hydride

29.40

48.41

0.08

g

KCN Potassium cyanide

19.00

4.25

11.72

g

KHO Potassium hydroxide

-55.60

4.31

9.28

e

KH3O2 KOH.H2O

-99.90

-29.13

-16.57

i

KH4O2 K(+)(H2O)2

-17.10

7.24

3.04

i

KBO2 KBO2

-161.10

12.80

1.97

e

KH6O3 K(+)(H2O)3

-80.20

0.81

7.37

i

KH8O4 K(+)(H2O)4

-140.70

-6.50

9.86

i

KH10O5 K(+)(H2O)5

-198.20

-34.13

4.72

i

KCH5O5 KHCO3.2H2O

-296.30

-41.40

-10.02

i

KNH4O5 KNO3.2H2O

-199.30

-26.90

-5.12

i

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

-256.10

-61.09

1.41

i

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

-187.20

23.37

10.41

i

KC16NH28O6 K(I)O6N (YAKWOX)

-240.50

-5.93

-9.66

i

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

-175.10

8.47

-0.55

i

KC20H31O7 K(I)O7 (LEGXOK)

-289.70

0.98

-18.78

i

KF Potassium fluoride

-78.10

5.63

3.24

e

KH10O5F K(+)(H2O)5.F

-397.90

-58.53

7.96

i

KBeF3 Potassium trifluoroberyllate

-331.00

-0.18

-0.02

c

KHSO4 KHSO4 (corrected for PW91D error in H2SO4)

-208.40

0.68

-11.16

i

KC17N3H32SO5 K(I)O5N3 (POZTCK)

-201.80

-0.15

-12.92

i

KC16H33SO6 K(I)O6S (RUXVAH)

-299.50

6.14

5.59

i

KCl Potassium chloride

-51.18

7.85

-2.17

c

KH10ClO5 K(+)(H2O)5.Cl

-361.90

-53.06

-3.30

i

K2 Potassium, dimer

29.57

-3.55

-414.68

c

K2F2 Potassium fluoride, dimer

-206.20

1.99

4.91

g

K2S Potassium sulfide

-9.90

-5.14

-3.69

i

K2SO4 Potassium sulfate

-261.50

33.33

9.08

ccc

K2Cl2 Potassium chloride, dimer

-147.60

14.73

2.08

g

Ca Calcium, dication

460.30

-1.87

-53.01

c

Ca Calcium, cation

185.10

-14.04

-26.18

c

Ca Calcium, atom

42.60

-19.73

-26.97

a

CaH Calcium hydride

54.70

21.30

5.16

c

CaC6N6H24 Calcium trisethylenediamine

204.60

44.16

12.03

i

CaO Calcium oxide

10.50

13.37

15.59

kkkk

CaHO Calcium monohydroxide

-46.30

14.44

-7.68

g

CaH2O2 Calcium hydroxide

-146.00

15.26

12.49

g

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

-95.70

-0.08

-2.50

i

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

-102.80

-2.19

-4.84

i

CaC8H10O4 Ca(II)O2 (TASFOI)

-253.40

-15.36

-14.30

i

CaH10O6 Ca(OH)2.(H2O)4

-403.60

-18.26

-9.00

i

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

-279.10

2.31

-7.22

i

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

-77.40

-0.81

-9.59

i

CaC10H18O6 Ca(II)O6 (BOLTIF)

-403.00

-30.02

-12.81

i

CaC10N2H12O8 Ca(++)(Edta)

-479.30

-16.93

-6.72

i

CaC10N4H14O8 Ca(II)O6N2 (LINYAI)

-412.00

-21.69

-2.28

i

CaC4N2H12O10 Ca(II)O8 (GEBPAE)

-611.40

-22.03

11.19

i

CaC6H3O12 Calcium hydrogen trisoxalate

-697.20

-12.65

24.59

i

CaC16N2H32O12 Ca(II)O10 (DUJJOH)

-477.10

-7.72

-3.65

i

CaF Calcium monofluoride

-65.00

19.06

-1.44

c

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

-306.60

20.51

18.31

i

CaF2 Calcium difluoride

-186.80

35.72

30.65

c

CaS Calcium sulfide

29.50

-32.08

0.05

g

CaH4S2 Ca(++)(H2S)2

386.50

-35.84

-0.89

i

CaC22N6H18S2O Ca(II)N6O (BUKZUC)

25.10

12.26

7.36

i

CaCl Calcium monochloride

-23.40

9.95

-16.42

c

CaHClO Calcium hydroxide fluoride

-129.00

18.87

9.05

kkkk

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

-264.60

2.60

-5.02

i

CaCl2 Calcium dichloride

-112.70

27.57

8.78

c

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

-377.70

9.22

-2.73

i

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

-571.60

-91.75

-22.08

i

Sc Scandium, cation

258.10

-73.19

-44.33

g

Sc Scandium, atom

90.30

-44.44

-33.61

a

Sc Scandium, anion

86.00

5.02

-53.83

g

ScC10H10 Bicyclopentadienyl scandium

21.01

4.16

21.86

i

ScC11H13 Sc(III)Cp2Me (FEDSUC a)

-1.10

-20.44

14.21

i

ScC12H15 Sc(III)C11 (BEBRUW a)

-3.10

-23.37

-7.98

i

ScC15H15 Tricyclopentadienyl Scandium(III)

20.00

-4.18

5.03

g

ScC4N4 Scandium(II) tetracyanide 2E

0.00

0.00

0.00

llll

ScC21N4H15 Sc(III)N4C (LAXCES a)

50.40

17.24

10.60

i

ScN6H18 Sc(II)(NH3)6

196.80

10.48

1.46

i

ScC6N6 Sc(III)(CN)6

203.00

-91.19

-41.99

i

ScC6N6 Sc(II)(CN)6 2T2g

0.00

0.00

0.00

llll

ScO Scandium monoxide

-44.81

9.79

15.34

g

ScH12O6 Sc(II)(H2O)6

-40.90

2.81

2.47

i

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

-427.00

-10.07

-18.43

i

ScC28H21O8 Sc(III)O6 (HTROPS01)

-322.00

28.37

24.94

i

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

23.20

-64.30

-8.10

i

ScC15N6H11O9 Sc(III)O6N3 (DITFOB)

-191.60

55.80

1.28

i

ScN3H4O11 Sc(III)O8 (SEZFOS)

-382.90

27.07

2.56

i

ScN3H6O12 Sc(III)O9 (JAKVOG)

-438.50

22.87

-4.22

i

ScF Scandium fluoride

-30.31

16.81

-12.01

i

ScOF Scandium(III) oxide fluoride

-142.22

-2.47

3.06

i

ScF3 Scandium trifluoride

-304.42

49.23

-4.97

i

ScF4 Scandium(III) tetrafluoride

-473.90

52.25

1.41

g

ScF4 Scandium(II) tetrafluoride 2E

0.00

0.00

0.00

llll

ScF6 Scandium(II) hexafluoride 2T2g

0.00

0.00

0.00

llll

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

-15.10

-49.72

0.00

i

ScCl Scandium(I) chloride

13.20

-4.42

-3.30

i

ScClO Scandium(III) oxide chloride

-102.05

-7.89

4.32

i

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

-6.40

30.60

-24.83

i

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

-254.80

28.57

-8.14

i

ScCl3 Scandium trichloride

-167.39

24.12

5.15

i

ScC9N3H21Cl3 Sc(III)N3Cl3 (NEZWEU)

-213.70

-7.20

-10.88

i

ScC6NH13Cl3O2 Sc(III)NCl3O2 (CORLAW)

-277.80

12.43

-2.47

i

ScH6Cl3O3 Sc(III)Cl3O3 (TUVYAK)

-375.50

3.36

-15.96

i

ScC6H14Cl3O3 Sc(III)O3Cl3 (CORNIG)

-336.70

21.59

4.34

i

ScCl4 Scandium(II) tetrachloride 2E

0.00

0.00

9.34

llll

ScCl6 Sc(II)Cl6 2T2g

0.00

0.00

-

llll

Sc2 Scandium, dimer

144.70

16.66

6.89

i

Sc2C22H20 Sc(III)2Cp4C2 (SIZNIY_a)

46.10

13.30

26.73

i

Sc2F4 Sc2F4

-373.60

40.51

5.09

i

Sc3C30H30F3 Sc(III)3Cp6F3 (DOFGAG)

-365.80

28.53

-8.10

i

Ti Titanium, cation

268.94

60.53

0.05

g

Ti Titanium, atom

112.30

0.00

0.00

g

TiH4 TiH4

83.70

-7.44

34.53

i

TiC10H10 Ti(C5H5)2 D5d

-2.75

21.56

26.89

g

TiC12H16 Bicyclopentadienyl dimethyl titanium

12.20

26.72

30.12

g

TiC20H16 Ti(IV)C14

82.20

-16.83

-13.41

i

TiC20H44 Titanium (neo-C5H11)4

-45.50

-19.98

-22.14

mmmm

TiC22H20 Bicyclopentadienyl biphenyl titanium

83.70

-3.04

-5.92

g

TiC24H24 Ti(Cp)2(CH2C6H5)2

66.70

13.72

11.05

mmmm

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

62.70

-2.12

-5.21

mmmm

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

63.30

-1.91

-4.55

mmmm

TiC28H28 Tetrabenzyl titanium

111.70

-25.80

-10.90

g

TiC16N4H40 Titanium tetra(diethylamine)

-93.76

-10.92

-2.42

g

TiN6H18 Ti(II)(NH3)6

251.20

27.94

12.33

i

TiO Titanium monoxide

13.00

3.78

-5.28

g

TiO2 Titanium dioxide

-73.00

4.59

-6.80

g

TiC22H20O2 Ti(Cp)2(OC6H5)2

-71.10

-0.26

3.33

mmmm

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

-82.50

-5.04

1.78

mmmm

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

-72.80

-19.02

-16.23

mmmm

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

-82.40

-7.14

-3.42

mmmm

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

2.90

-1.69

-5.45

mmmm

TiC12H28O4 Titanium tetraisopropoxide

-360.40

-6.31

-13.69

g

TiC12H28O4 Titanium tetrapropoxide

-355.74

4.24

-1.43

g

TiC16H36O4 Ti(O-s-C4H9)4

-382.50

-2.33

-4.94

g

TiC16H36O4 Ti(O-t-butyl)4

-395.65

-1.57

-7.98

g

TiC16H36O4 Titanium tetra-n-butoxide

-377.15

5.75

1.08

g

TiC20H44O4 Ti(O-n-C5H11)4

-397.30

4.84

0.98

mmmm

TiC20H44O4 Ti(O-neo-C5H11)4

-436.00

42.15

40.94

mmmm

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

-162.20

8.08

13.78

mmmm

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

0.00

0.00

29.06

nnnn

TiH12O6 Ti(II)(H2O)6

27.70

-30.87

-33.20

i

TiF TiF

-16.00

-31.25

-7.67

g

TiOF TiFO

-103.50

-15.04

2.21

g

TiF2 Titanium difluoride

-164.50

18.88

15.21

g

TiOF2 TiOF2

-221.10

20.45

-8.74

g

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

-295.20

-1.30

21.26

i

TiF3 Titanium trifluoride

-248.10

-9.41

-15.94

g

TiF4 Titanium tetrafluoride

-370.80

18.64

8.19

g

TiF4 Titanium tetrafluoride anion

-426.30

13.64

13.69

g

TiF5 Titanium pentafluoride anion

-515.00

13.61

-0.30

g

TiF6 Ti(IV)F6(2-)

-540.50

12.63

-10.80

i

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

0.00

0.00

11.61

nnnn

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

0.00

0.00

8.29

nnnn

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

-246.90

2.51

-3.21

mmmm

TiC14H10O4F6 Bicyclopentadienyl titanium di(trifluoroacetate

-512.60

1.82

6.76

g

TiSi4C16H44 ((Me)3SiCH2)4Ti

-163.60

-1.11

0.58

mmmm

TiC14H20S2 Bicyclopentadienyl dithioethyl titanium

-25.26

-7.02

-7.24

g

TiC16H24S2 Bicyclopentadienyl dithiopropyl titanium

-38.22

-5.16

-4.85

g

TiC22H20S2 Ti(Cp)2(SC6H5)2

35.10

-5.78

-4.90

mmmm

TiCl TiCl

36.94

-47.61

-36.90

g

TiC11H13Cl Bicyclopentadienyl methyl titanium chloride

-29.85

16.47

18.27

g

TiC13H11Cl Ti(IV)ClC14

-4.80

31.43

30.60

i

TiC16H15Cl Bicyclopentadienyl phenyl titanium chloride

9.66

-2.52

-5.14

g

TiClO TiClO

-58.38

-19.80

-18.65

g

TiC6H9S6Cl Ti(IV)S6Cl

-99.30

7.41

7.83

i

TiCl2 Titanium dichloride

-56.70

6.08

-0.15

g

TiC10H10Cl2 Bicyclopentadienyl titanium dichloride

-63.29

4.75

0.45

g

TiC10H10Cl2 Ti(IV)Cp2Cl2

-79.30

20.75

16.46

i

TiCl2O Titanium(IV) oxide dichloride

-130.39

10.46

-8.15

g

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

-83.70

-10.52

-4.74

mmmm

TiC16N2H14Cl2OTi(IV)Cl2O2N2

-178.30

1.51

-1.22

i

TiCl3 Titanium trichloride

-128.90

13.34

4.74

g

TiC5H5Cl3 TiCpCl3

-142.70

28.12

22.91

i

TiC15N3H19Cl3 Ti(III)N3Cl3 (+)

5.80

-5.23

-11.17

i

TiC6H14Cl3O3 Ti(III)Cl3O3

-280.20

16.42

-1.51

i

TiCl4 Titanium tetrachloride

-182.40

20.59

8.88

g

TiC5H5Cl4 Ti(IV)Cl4Cp(-)

-225.80

11.78

-0.61

i

TiC4H10Cl4O2 Ti(IV)Cl4O2

-297.10

25.80

22.28

i

TiCl6 d2 [Ti(II)Cl6]4- 3T1g

0.00

0.00

-

nnnn

TiCl6 Ti(IV)Cl6(2-)

-300.70

-0.75

-12.70

i

TiC14H10Cl6O4 Bicyclopentadienyl titanium di(trichloroacetate

-230.70

-12.91

-6.03

g

Ti2C4N2H6Cl8 Ti(IV)2Cl9(MeCN)2

-348.40

-26.45

-30.08

i

Ti2C2N2H6Cl8O4Ti(IV)2Cl8O2

-436.30

20.79

14.52

i

V V, cation

277.39

-9.86

-33.14

g

V Vanadium, atom

122.89

0.01

0.01

a

VC10H10 Bicyclopentadienyl vanadium

48.60

0.31

1.04

g

VC12H12 Dibenzene vanadium

25.60

18.36

25.03

g

VC14H22 VC10 (COGXOL)

28.70

-10.09

-15.09

i

VN Vanadium nitride

125.00

16.74

8.46

g

VC4N4 Vanadium(IV) tetracyanide 2E

0.00

0.00

0.00

llll

VC5N5 Vanadium(V) pentacyanide

270.20

-21.82

-34.21

i

VN6H18 V(II)(NH3)6

238.80

57.77

16.72

i

VC6N6 V(IV)(CN)6 2T2g

0.00

19.59

0.00

llll

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

370.10

-38.38

-12.81

i

VC30N6H24 V(0)N6 (DPYRDV)

132.20

5.76

-13.50

i

VO Vanadium oxide

30.50

-13.59

-6.23

g

VC11H12O VC11O (BEYRIG)

1.50

-1.15

-8.54

i

VC12H10O2 VC12(+) (CCPZRB)

88.20

21.26

13.87

i

VC6H15O4 Vanadium(V) tri-ethoxide oxide

-242.50

-7.08

-30.87

g

VC14H14O4 VC10(+) (BOBHIJ)

-20.40

-3.49

-23.69

i

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

-190.20

18.22

27.42

i

VC10H14O5 Vanadium(V) diacetylacetonate oxide

-293.00

35.93

25.62

mmm

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

-244.40

40.15

29.35

i

VC14N3H13O5 V(IV)O3N3 (CAGSAE)

-206.60

0.27

-12.77

i

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

378.20

-0.81

-37.07

i

VH12O6 V(II)(H2O)6

30.90

15.55

-6.56

i

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

-265.30

34.06

3.02

i

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

-275.30

28.24

20.91

i

VC10N2H12O8 Vanadium(III) EDTA

-401.60

-11.69

-42.54

i

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

-409.00

-17.15

-21.10

i

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

-541.40

9.69

12.13

i

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

-498.70

-7.67

-35.49

i

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

-551.00

-19.72

-18.45

i

VF3 Vanadium(III) trifluoride

-201.00

73.01

8.24

i

VF4 Vanadium(IV) tetrafluoride 2E

0.00

24.86

0.00

llll

VF5 Vanadium(V) pentafluoride

-348.70

7.72

-3.04

i

VF6 V(IV)F6 2T2g

0.00

44.51

0.00

llll

VC12N2H18SO2 V(IV)O3N2 (BAWBUW)

-125.30

125.30

11.73

i

VC10H11SO3 VC8S (CUDNIY)

-109.00

-10.34

-6.35

i

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

-110.60

-16.85

-4.27

i

VC4H8S5 V(IV)S5 (CUSPOV)

-28.80

-28.95

-2.04

i

VC9H15S6O4 V(V)S6O (BIRYOO10)

-209.80

20.02

-6.60

i

VC10H10Cl VCp2Cl (DCPVCL)

4.30

-5.49

7.11

i

VCl3 Vanadium(III) trichloride

-72.80

25.28

13.54

i

VC20N2H24Cl3O V(III)ON2Cl3 (AFUGAJ)

-98.00

-40.96

-29.78

i

VCl4 Vanadium(IV) chloride

-126.00

32.69

11.88

ggg

VCl4 Vanadium(IV) tetrachloride 2E

0.00

48.09

0.00

llll

VCl4 d2 [V(III)Cl4]- 3A2 -> 3T1 (P)

42.88

11.86

-19.51

nnnn

VCl5 Vanadium(V) pentachloride

-131.20

3.71

-16.14

i

V2C22N4H20O8 V(V)2O8N4 (CEKHUV)

-352.90

13.89

41.74

i

V2Cl4 Vanadium(II) chloride, dimer

-62.70

46.87

11.34

i

V2Cl6 V2Cl6

-170.20

32.56

9.46

i

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

-350.10

-54.68

4.98

i

Cr Chromium, cation

251.00

-14.30

-15.01

g

Cr Chromium, atom

95.00

-3.35

-0.73

a

CrC10H10 Bicyclopentadienyl chromium

59.58

-10.74

36.93

g

CrC12H12 Dibenzene chromium

56.00

38.86

28.45

g

CrN6H18 Cr(II)(NH3)6

279.10

19.48

23.15

i

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

597.60

-36.49

-59.28

i

CrO3 Chromium(VI) trioxide

-68.90

35.45

9.88

e

CrO3 Chromium(V) trioxide, anion

-158.40

-8.44

12.41

g

CrC9H6O3 Cr(CO)3(C6H6)

-83.72

3.92

8.31

g

CrC10H8O3 Cr(CO)3(C6H5CH3)

-90.63

0.12

2.69

g

CrC10H8O3 Cr(CO)3(C7H8)

-53.01

-23.94

-17.04

g

CrC12H12O3 1,3,5-Trimethylbenzene chromium tricarbonyl

-111.40

0.87

-0.78

g

CrC13H8O3 Cr(CO)3(C10H8)

-61.74

-3.05

-3.51

g

CrC15H18O3 Hexamethylbenzene chromium tricarbonyl

-134.20

5.23

0.55

g

CrC11NH11O3 Cr(CO)3(C6H5-NMe2)

-80.40

-0.82

1.04

g

CrO4 CrO4, anion

-186.00

7.45

10.40

g

CrC4O4 Cr(CO)4, anion

-66.12

-9.81

-10.18

g

CrC10H6O4 Cr(CO)3(C6H5-CHO)

-114.00

3.88

7.10

g

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

-117.00

-2.40

-4.17

g

CrC11H8O4 Cr(CO)4(C7)

-73.37

-24.91

-25.61

g

CrC16H36O4 Cr(O-t-butyl)4

-309.58

8.40

8.99

g

CrC14N2H10O4 Cr(CO)4(Py)2

-92.70

8.09

-5.05

g

CrC14N2H20O4 Cr(CO)4(Piperidine)2

-189.00

5.14

22.14

g

CrN4O4 Cr(NO)4

-32.60

5.52

11.86

i

CrC5O5 Cr(CO)5

-150.40

-14.34

-19.48

g

CrC10NH10O5 Cr(CO)5(Piperidine)

-200.00

12.34

7.39

g

CrH12O6 Cr(II)(H2O)6

58.10

10.45

-29.05

i

CrC6O6 Chromium hexacarbonyl

-217.10

-0.18

-13.13

g

CrC4H4O10 Cr(III)O6 (KOXACR)

-545.70

11.07

-23.50

i

CrC6O12 Cr(III)O6 (AMOXCR)

-547.40

1.47

-42.32

i

CrF2 Chromium difluoride

-99.00

-13.93

-32.57

e

CrC2N2H12O2F2 Cr(III)N2F2O2 (BUTDAV)

-142.20

-0.87

-22.70

i

CrF5 CrF5, anion

-417.40

29.10

-27.66

g

CrH2OF5 Cr(III)F5O

-421.00

13.27

1.93

i

CrF6 Chromium(III) hexafluoride

-249.80

-5.13

-6.98

i

NaCrO4 NaCrO4(-)

-229.90

5.76

9.91

g

CrP6F18 Cr(PF3)6

-1430.90

-0.55

-0.76

g

CrC4H8S4 Cr(II)S4 (CUWLIP)

-1.20

-19.56

0.93

i

CrC6H3ClO4 Cr(CO)4ClMe (CATYOL)

-134.90

-29.19

2.28

i

CrCl2 Chromium dichloride

-30.70

9.59

33.05

e

CrC10H15Cl2O CrCpCl2O (AFEHIC)

-126.00

-16.79

-0.17

i

CrCl2O2 Chromium dioxide dichloride

-127.00

-6.28

-21.19

e

CrC4N3H13Cl3 CrN3Cl3 (AMZCCR)

-106.20

-33.02

-3.96

i

CrCl4 Cr(II)Cl4 (BAHVIP)

-110.70

-59.23

-0.52

i

KCrO4 KCrO4(-)

-237.50

9.75

-4.44

g

Cr2 Chromium, dimer

148.00

22.41

-24.80

oooo

Cr2C10N4H10O4 (Cp)2Cr2(NO)4

-29.00

-29.91

23.34

i

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

-189.10

13.76

-76.75

g

Cr2C8H12O8 Chromium diacetate, dimer

-476.46

30.84

-8.38

g

Cr2C10O10 Cr2(CO)10 dianion

-423.90

39.66

31.17

i

Mn Manganese, cation

239.10

70.43

-14.26

g

Mn Manganese, atom

67.70

0.00

0.00

a

MnC10H10 Bicyclopentadienyl manganese

66.18

-14.05

11.29

g

MnN6H18 Mn(II)(NH3)6

269.50

71.03

-16.59

i

MnC9H12O Mn(CO)C8 (BUTMNC)

11.90

-4.11

10.89

i

MnO2 Manganese (IV) dioxide, anion

-62.10

-0.15

26.78

g

MnO3 Manganese (V) trioxide

-127.10

-20.15

-0.60

g

MnC8H5O3 Cyclopentadienyl manganese tricarbonyl

-115.20

18.15

33.67

g

MnC9H7O3 Mn(CO)3C5 (HEXMNC)

-95.50

2.94

11.58

i

MnO4 Permanganate anion

-158.40

-59.68

-10.37

g

MnCN3O4 Mn(CO)(NO)3

-60.64

-91.53

37.66

i

MnC5O5 Mn(CO)5

-178.00

-5.99

4.25

g

MnC5HO5 Mn(CO)5H

-176.80

-49.93

6.61

g

MnC6H3O5 Mn(CO)5CH3

-179.50

-12.62

0.26

g

MnC11H5O5 Mn(CO)5(C6H5)

-140.80

-24.44

-10.47

g

MnC12H7O5 Mn(CO)5(C6H5CH2)

-151.90

-16.83

-2.73

g

MnH12O6 Mn(II)(H2O)6

65.70

22.79

-15.99

i

MnC6O6 Manganese hexacarbonyl, cation

-49.70

-40.01

-29.12

i

MnC7H3O6 Mn(CO)5COCH3

-215.30

-30.90

-13.84

g

MnC12H5O6 Mn(CO)5(C6H5CO)

-173.20

-28.64

-10.05

g

MnC15H21O6 Mn(acac)3

-285.20

-45.33

17.97

i

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

-388.30

-30.34

-24.79

i

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

-543.10

-63.20

5.82

i

MnC7HO5F2 Mn(CO)5C (CDFVMN)

-252.20

-30.52

-10.94

i

MnC6O5F3 Mn(CO)5CF3

-330.47

-55.73

-33.20

g

MnC7O6F3 Mn(CO)5COCF3

-359.70

-38.58

-21.27

g

MnC7O7F3 Mn(CO)4O (FACMNA)

-437.00

-31.03

3.60

i

MnC9H11SO2 Mn(CO)2SCp (VALXAI)

-76.70

0.12

22.04

i

MnC7H5SO4 Mn(CO)2CpS (CPCSMN)

-125.00

7.36

5.52

i

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

-19.90

-69.18

-10.98

i

MnC5ClO5 Mn(CO)5Cl

-219.50

-28.28

-0.52

g

MnC7H10S2ClO3 Mn(CO)3ClS2 (GEQLUJ)

-179.20

-21.75

18.18

i

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

-263.10

-43.05

-7.48

i

Mn2C9O9 Mn2(CO)9

-314.48

-44.02

-8.83

g

Mn2C10O10 Mn2(CO)10

-385.90

26.30

49.11

o

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

281.00

-18.61

-18.96

ggg

Fe Iron, cation

281.60

-19.21

-19.56

g

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

34.32

-14.13

5.52

g

Fe Iron, atom

99.30

0.00

0.00

a

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

210.20

31.09

18.78

i

FeC10H10 Fe(C5H5)2 D5d

57.80

-7.48

-8.52

pppp

FeN6H18 Fe(II)(NH3)6

266.40

-37.63

17.78

i

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

289.00

-183.81

48.00

i

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

484.50

-215.91

9.99

i

FeC6N6H24 Fe(II)(en)3

283.90

-52.13

3.01

i

FeC36N6H24 Ferrous tris(ortho phenantholine)

451.20

-66.11

-23.03

i

FeO FeO(+)

265.00

-5.33

-19.02

ggg

FeO FeO

60.00

-19.42

9.22

ggg

FeHO FeOH

32.00

18.15

22.75

ggg

FeC9H12O FeC9 (BUDFEC01)

6.90

-33.38

25.46

i

FeC9H12O FeCO(1,3-C4H6)2

7.70

-34.17

25.14

i

FeH2O2 Fe(OH)2

-79.00

-1.41

22.54

e

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

-12.10

-43.41

2.86

i

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

113.20

-32.47

-17.00

i

FeC7H6O3 Fe(CO)3(C4H6)

-85.80

-55.83

4.03

pppp

FeC4O4 Fe(CO)4(2-)

-115.10

-31.73

0.52

i

FeC4H2O4 Fe(CO)4H2

-131.00

-52.10

48.32

e

FeC6H4O4 Fe(CO)4(C2H4)

-129.20

-65.59

-4.21

pppp

FeC2N2O4 Fe(CO)2(NO)2

-75.00

1.38

12.67

i

FeC16N5H11O4 FeN3O2

-53.90

-22.68

-0.86

i

FeC5O5 Fe(CO)5 (FOJBOV)

-173.30

-29.94

-13.70

i

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

-89.20

-25.84

-5.36

i

FeH12O6 Fe(III)(Water)6 2Tg

0.00

0.00

0.00

qqqq

FeC8H2O6 Fe(CO)3C2 (FCPENO)

-173.80

-61.07

-7.14

i

FeC15H21O6 Fe(II)(Acac)3 anion

-340.20

-13.32

22.32

g

FeC10N2H12O8 Iron(III) EDTA

-405.60

-19.74

1.53

i

FeC6O12 Fe(III)(Ox)3

-506.70

-39.90

-3.66

i

FeC6H3O12 H3Fe(III)(Ox)3

-516.80

-0.18

15.38

i

FeF FeF

11.40

1.92

10.73

e

FeH10O5F Fe(II)(H2O)5.F

-184.70

4.47

-29.28

i

FeF2 FeF2

-84.00

-23.14

3.33

ggg

FeF3 FeF3

-188.00

36.77

25.85

ggg

FeF6 Fe(III)F6

-175.30

-53.87

-28.19

i

FeS FeS

88.60

-5.53

40.40

e

FeC9H10SO2 FeCpS(CO)2 (CEYTFE)

-59.30

-28.35

19.81

i

FeC12H14S4O2 FeS4C2 (CIBGAV10)

-73.10

-12.17

-17.42

i

FeH10ClO5 Fe(II)(H2O)5.Cl

-148.40

-15.44

2.11

i

FeCl2 FeCl2

-34.00

22.62

46.61

ggg

FeCl3 FeCl3

-60.70

59.16

31.43

c

FeC6N2H18Cl3 Fe(III)Cl3N2 (FINJIV)

-91.70

-44.07

-12.30

i

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

-105.20

-34.25

4.43

i

FeCl6 Fe(III)Cl6

-56.50

-56.31

2.21

i

Fe2 Fe2

180.00

-55.27

47.02

ggg

Fe2C9O9 Fe2(CO)9

-319.60

-94.75

-65.57

pppp

Fe2Cl4 Iron dichloride, dimer

-103.10

95.00

-872.26

g

Fe2Cl6 Iron trichloride, dimer

-156.40

100.06

-21.16

g

Co Cobalt, cation

281.50

-7.17

22.62

g

Co Cobalt, atom

102.40

-16.39

-20.06

a

CoC10H10 Bicyclopentadienyl cobalt

73.85

-11.39

-21.54

g

CoC10H10 Co(II)Cp2 (DCYPCO)

52.00

8.62

-0.82

i

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

587.50

-13.89

-30.28

i

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

280.90

45.05

4.03

i

CoC9N6H15 Co(III)C3N3 (FEFRUD)

58.20

-26.86

10.21

i

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

252.30

-28.16

-5.05

i

CoC4O4 Co(CO)4

-134.30

4.05

-2.51

g

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

-93.90

25.48

19.00

i

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

-96.00

26.53

21.22

i

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

27.90

2.85

20.33

i

CoC5O5 Co(CO)5 cation

4.10

-19.50

29.28

i

CoC9N4H19O5 Co(III)N4CO (AMGXCO01)

-131.70

-15.82

8.42

i

CoH12O6 Co(II)(H2O)6

58.30

-14.66

-22.27

i

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

-39.20

-23.95

17.64

i

CoC6O12 Co(III)(ox)3

-542.20

44.84

9.93

i

CoOF Cobalt(III) oxide fluoride

-21.70

7.82

-10.93

i

CoF2 CoF2

-85.20

24.60

19.08

g

CoF3 Cobalt trifluoride

-139.60

-16.24

2.51

i

CoC10H14S4 Co(II)S4 (TACACO10)

-11.80

13.89

-10.29

i

CoC9H21S6 Co(III)S6 (MEDTCO10)

-65.70

-3.67

0.47

i

CoC3N3H6S6 Co(III)S6 (TDTCCO)

-24.90

-1.94

17.85

i

CoCl Cobalt(I) chloride

78.10

24.26

-26.54

i

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

254.00

-13.15

-3.76

i

CoClO Cobalt(III) oxide chloride

13.80

11.69

-13.52

i

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

-104.60

-39.26

-8.65

i

CoCl2 CoCl2

-22.40

12.64

32.54

g

CoC2N4H8S2Cl2 Co(II)S2N2 (COTUCL11)

-61.20

-7.98

-19.20

i

CoCl3 CoCl3

-39.10

-1.07

14.55

g

CoC6N3H17Cl3 Co(III)N3Cl3 (AMPRCO)

-159.20

-21.94

20.75

i

CoC4N2H12SCl3 Co(III)SN2Cl3 (CATBAA)

-128.20

-24.33

10.43

i

Co2C8O8 Co2(CO)8

-283.00

4.91

4.14

g

Co2Cl4 Cobalt dichloride, dimer

-83.80

27.51

-5.85

g

Ni Nickel, cation

276.66

-28.93

-10.58

g

Ni Nickel, atom

102.80

-16.18

-9.27

a

NiN4H12 Ni(II)(NH3)4

319.50

38.80

-10.20

i

NiC4N4 Ni(II)(CN)4

99.10

33.61

-41.30

i

NiC5N5 Pentacyanonickelate(II) ion

258.90

-13.47

31.38

i

NiN6H18 Ni(II)(NH3)6

271.40

50.96

-3.10

i

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

-180.90

-0.71

6.39

i

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

-177.60

-22.41

12.27

i

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

-36.30

-23.88

5.05

i

NiH8O4 Ni(II)(H2O)4

221.90

-40.21

-14.49

i

NiC4O4 Ni(CO)4

-143.80

-0.86

36.67

g

NiC3NO4 Ni(CO)3NO

-89.00

-42.42

4.58

i

NiC13NH17O4 Ni(II)C4N (VAXSUI)

-142.30

40.24

1.80

i

NiC8N4H14O4 Ni(II)(DMG) (NIMGLO10)

-37.10

23.20

-21.16

i

NiH12O6 Ni(II)(H2O)6

55.70

-33.10

-9.78

i

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

54.40

-31.27

-5.35

i

NiC10N2H12O8 Nickel EDTA

-361.50

-5.08

-40.67

i

NiCH3F Methyl nickel(II) fluoride

-8.30

-1.60

-3.20

i

NiOF2 Nickel(IV) oxide difluoride

-50.80

-10.49

3.64

i

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

-214.20

3.24

12.19

i

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

-219.40

-8.15

24.35

i

NiF4 Nickel(II) tetrafluoride D4h

-211.50

37.02

-1.18

i

NiP4F12 Ni(PF3)4

-953.40

0.35

-9.01

g

NiC8N2H14S2 Ni(II)S2N2 (BAEINI)

12.20

0.01

-2.35

i

NiC11N2H21S2O2Ni complex (Square, 2S and 2N)

72.10

13.42

24.52

i

NiC4H12S2F2 cis (Me2S)2NiF2

-153.50

23.85

18.32

i

NiC4H12S2F2 trans (Me2S)2NiF2

-162.50

19.82

3.15

i

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

62.90

-2.30

-23.51

i

NiH8S4 Ni(II)(H2S)4

383.97

-39.74

-84.01

i

NiN4H2S4 Ni(II)(N2S2H)2

95.30

35.02

25.23

i

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

92.80

-32.49

29.37

i

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

-217.90

8.10

25.33

i

NiC10N2H20S6 Ni(II)S4Br2 (ZOTVUZ)

6.40

-5.71

3.99

i

NiCH3Cl Methyl nickel(II) chloride

37.20

-11.54

-18.33

i

NiH6ClO3 Ni(II)Cl.(H2O)3

-19.40

-22.51

-1.63

i

NiCl2O Nickel(IV) oxide dichloride

-0.50

36.78

13.53

i

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

-150.90

-16.63

-5.69

i

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

-155.30

-8.88

-3.73

i

NiC4H12S2Cl2 cis (Me2S)2NiCl2

-89.20

4.42

17.38

i

NiC4H12S2Cl2 trans (Me2S)2NiCl2

-96.40

11.52

16.66

i

NiH2Cl3O Ni(II)Cl3.H2O

-188.10

-8.44

-9.06

i

NiCl4 Nickel(II) tetrachloride D4h

-130.10

8.74

-0.46

i

Ni2C12H10O2 Ni2(Cp)2(CO)2

-27.00

18.49

6.06

i

Cu Copper (+)

260.53

-35.79

-26.42

c

Cu Copper, atom

80.70

0.00

0.00

a

CuH Copper Hydride

70.00

-7.59

3.14

c

CuC10H14O4 Cu(Acac)2

-167.30

38.47

11.77

rrrr

CuC10H14O4 Cu(II)O4 (ACACCU)

-171.90

48.58

-12.66

i

CuC4N2H12O4 Cu(II)O4N2 (CUAMAC)

-214.80

-21.80

-2.64

i

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

-67.80

-38.22

-15.61

i

CuH12O6 Cu(II)(H2O)6

90.50

-63.68

-43.72

i

CuC6N4H14O6 Cu(II)O4N2 (AZNICU)

-87.70

-4.52

-9.13

i

CuC4N6H16O6 Cu(II)N4O2 (COPDEN)

-108.80

-50.26

-0.02

i

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

-371.40

-6.81

-8.62

i

CuF Copper fluoride

-3.00

0.04

11.10

e

CuOF Copper(III) oxide fluoride

23.40

-7.86

-4.90

i

CuF2 Copper difluoride

-63.80

-6.05

-17.34

e

CuF3 Copper(II) trifluoride, anion

-207.00

8.51

23.01

g

CuHS Copper hydrogen sulfide

36.70

-16.01

13.31

i

CuH2S2 Cu(SH)2

7.90

0.30

31.07

i

CuCl Copper chloride

21.80

-10.55

-4.21

e

CuCl Copper(I) chloride

20.00

-8.75

-2.41

i

CuClO Copper(III) oxide chloride

48.40

-10.78

9.30

i

CuC7N2H10Cl2 Cu(II)N2Cl2 (AEPYCC10)

-23.40

-23.67

13.24

i

CuC6N3H15Cl2 Cu(II)N3Cl2 (CLAZCU)

-39.70

-25.90

9.64

i

CuC2H6Cl2O2 Cu(II)O2Cl2 (CETDCU10)

-123.00

38.84

-7.57

i

CuC4N8H12Cl2O2Cu(II)Cl2O2N2 (AQCYCU)

-65.40

-5.34

-32.79

i

CuC6H14S2Cl2 Cu(II)Cl2S2 (BOSMIF)

-68.40

0.52

-31.51

i

CuCl3 Copper(II) trichloride, anion

-128.30

11.06

10.32

i

CuCl6 Cu(II)Cl6 2Eg

0.00

0.00

-

llll

Cu2 Copper dimer

117.20

-16.24

-44.87

e

Cu2C10N4H20O10Cu(II)2O10 (ACURCU02)

-503.90

76.70

-6.61

i

Cu2C12N2H28S2CCu(II)2N2O2Cl2S2 (BICTAI)

-133.80

-32.43

-102.53

i

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

-200.30

-0.70

-9.49

i

Cu3Cl3 Cu3Cl3

-61.20

44.38

-3.96

e

Zn Zinc, dication

665.10

-10.01

-2.66

c

Zn Zinc, cation

247.80

21.48

-1.40

d

Zn Zinc, atom

31.17

-3.08

-0.67

a

ZnH Zinc hydride

54.40

-21.08

-14.65

a

ZnCH3 Methyl zinc, cation

215.10

-16.81

-0.98

c

ZnC2H5 Ethyl zinc

37.70

10.03

-4.23

g

ZnC2H6 Dimethyl zinc

12.67

-2.53

2.52

c

ZnC4H10 Diethyl zinc

13.30

-9.80

-4.27

g

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

109.30

-24.41

1.66

i

ZnC6H14 Di-n-propyl zinc

-2.90

-3.72

1.30

o

ZnC8H18 Di-n-butyl zinc

-11.90

-5.52

0.23

o

ZnC10H22 Di-t-butyl zinc

-28.85

-4.24

2.81

g

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

293.80

-0.92

4.46

i

ZnC6N6H24 Zn(II)(En)3

266.50

2.27

6.35

i

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

270.10

-1.57

2.52

i

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

255.60

-0.35

-7.36

i

ZnC16N5H11O4 ZnN3O2

-76.00

2.04

8.57

i

ZnC10H16O5 Zn(II)O5 (ACACZM01)

-262.10

-2.48

-14.99

i

ZnH10O6 Zn(OH)2.(H2O)4

-329.10

-6.32

-1.45

i

ZnH11O6 Zn(II)(H2O)5.OH

-196.20

-19.74

-5.81

i

ZnH12O6 Zn(II)(H2O)6

22.80

12.83

3.66

i

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

25.20

10.08

1.26

i

ZnC4H10O6 Zn(II)O6 (ZNAQAC02)

-333.70

-10.49

-7.67

i

ZnC10N2H12O8 Zinc(II) (EDTA)

-408.30

-0.05

-12.94

i

ZnSi2C8H22 Zn(CH2SiMe3)2

-79.00

-3.99

0.92

g

ZnSi4C12N2H36 Zn[N(SiMe3)2]2

-212.00

2.56

-1.42

g

ZnS Zinc sulfide

48.30

-0.64

11.06

cccc

ZnC4N2H12S2 Zn(II)S2N2 (XUSTAG)

-35.50

-3.66

-1.23

i

ZnC4N2H6S2O5 Zn(II)O3S2 (GAYZIP)

-241.10

3.77

9.21

i

ZnC3H9S3 [Zn(CH3S)3](-)

-87.30

-5.72

6.66

i

ZnC4H12S4 [Zn(CH3S)4](=)

-52.70

-16.42

-3.36

i

ZnC12H22S4O2 Zn(II)S4O2 (TEDVIH)

-103.20

6.39

-3.37

i

ZnC6NH14ClO3 Zn(II)O3NCl (CEAMZN)

-171.20

1.44

-3.79

i

ZnCl2 Zinc dichloride, cation

207.70

6.33

-158.61

c

ZnCl2 Zinc dichloride

-63.60

18.42

12.08

c

ZnC4N2H6Cl2 Zn(II)N2Cl2 (ZNACET)

-36.70

-16.35

-19.20

i

ZnC5N2H14Cl2 Zn(II)N2Cl2 (CAHGEX)

-118.90

7.48

4.88

i

ZnH4Cl2O2 Zn(II)O2Cl2 (DUCNEU)

-191.50

10.38

-2.40

i

ZnC4N3H9SCl2 Zn(II)SNCl2 (CATSZN)

-53.10

3.10

1.47

i

ZnC2N4H8S2Cl2 Zn(II)S2Cl2 (CLSTUZ)

-90.70

0.08

10.67

i

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

-184.80

11.95

-2.76

i

Zn2C12N4H24S8 Zn2[S2C-NMe2]4

-45.70

21.00

39.68

i

Ga Gallium, trication

1390.20

-3.88

-6.05

c

Ga Gallium, dication

680.50

-4.74

-2.00

c

Ga Gallium, cation

202.17

-25.08

1.71

g

Ga Gallium, atom

65.40

-4.60

-5.94

a

Ga Gallium, anion

57.00

17.37

2.61

e

GaH Gallium hydride

52.70

-9.03

-5.94

c

GaC3H9 Trimethyl gallium

-8.60

-4.51

4.40

g

GaC6H15 Triethylgallium

-14.70

-9.30

-9.24

gg

GaC7H11 Ga(III)C3 (DMGACP)

24.10

3.58

4.01

i

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

126.50

16.86

4.23

i

GaC12H27 Tributylgallium

-53.00

-0.70

1.03

gg

GaO Gallium oxide

16.80

17.57

-0.39

i

GaHO Gallium hydroxide

-27.40

-23.79

-22.57

c

GaC9H11O2 Ga(III)O2C2 (BEZHAP)

-83.40

11.09

12.73

i

GaH3O3 Ga(OH)3

-157.00

12.29

21.80

i

GaC3H9O3 Trimethoxy gallium

-144.60

20.56

8.48

i

GaC15H21O6 Ga(III)O6 (ACACGA)

-326.10

-7.94

-12.65

i

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

-160.70

-5.21

-17.43

i

GaC10N2H12O8 Gallium (III) EDTA

-442.90

17.39

-5.14

i

GaC10N2H15O9 Ga(III)(EDTA) (EDTAGA01)

-430.00

4.71

-4.98

i

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

-546.10

14.76

-5.00

i

GaF Gallium fluoride

-60.21

-8.79

0.79

c

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

-210.70

-12.50

3.21

i

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

60.10

-0.57

2.29

i

GaF3 Gallium trifluoride

-203.90

9.95

15.08

i

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

-258.40

-33.61

-12.35

i

GaC3H9SO2 Ga(CH3O)2(CH3S)

-115.20

10.76

5.40

i

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

53.50

-10.32

1.06

i

GaC15N3H30S6 Ga(III)S6 (EDTCGA01)

-71.20

8.70

4.74

i

GaCl Gallium chloride

-19.10

2.88

-5.34

c

GaC5N2H15Cl2 Ga(III)CNCl2 (AFAJUM)

-103.50

-1.48

-4.89

i

GaC10N2H23Cl2 Ga(III)N2Cl2 (ABISOT)

-129.40

2.12

-8.19

i

GaCl3 Gallium trichloride

-107.00

15.83

2.92

c

GaNH3Cl3 Gallium trichloride - ammonia complex

-150.10

19.47

14.28

c

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

-230.50

3.82

-5.71

i

Ga2 Gallium, dimer

104.80

-14.31

-3.18

c

Ga2C14N4H26 Ga(III)2N4C4 (DMPZGA)

-17.70

1.65

-3.65

i

Ga2C10N2H24O2 Ga(III)2N2O2C4 (BARNEO)

-93.10

-7.60

4.85

i

Ga2C6H12O4 Ga(II)2O4C4 (DMGAOX)

-247.80

14.12

21.95

i

Ga2S Ga2S

5.00

25.79

8.85

cccc

Ga2Cl6 Gallium trichloride, dimer

-233.10

16.81

0.13

c

Ge Germanium, atom

89.50

0.00

0.00

a

GeH4 Germane

21.70

3.43

-4.35

c

GeC Germanium carbide

151.00

30.48

9.89

c

GeC3H9 Trimethylgermanium, cation

165.00

8.64

-15.20

ssss

GeC3H9 Trimethylgermanium

2.20

-7.75

6.75

ssss

GeC4H12 Tetramethylgermanium

-32.00

6.41

9.18

ssss

GeC7H18 t-Butyltrimethylgermane

-55.70

8.12

15.16

ssss

GeC8H20 Tetraethylgermanium

-38.60

-12.38

-2.46

gg

GeC12H28 Tetrapropylgermanium

-54.20

-17.43

-7.77

gg

GeC24H20 Tetraphenylgermanium

106.50

-8.64

-13.34

gg

GeC26H20 Triphenyl phenylethynyl germanium

138.40

20.07

6.23

g

GeC28H28 Tetrabenzyl germanium

92.80

-35.42

-24.08

g

GeC5NH15 Dimethylaminetrimethylgermane

-29.10

8.05

7.39

ssss

GeO Germanium oxide

-11.04

21.66

4.20

c

GeC5H14O Ethoxytrimethylgermane

-87.80

11.73

11.37

ssss

GeC4H12O4 Tetramethoxygermanium

-192.10

-10.86

-9.90

qqq

GeC8H20O4 Tetraethoxygermanium

-230.80

-6.36

-6.17

i

GeC15H21O6 GeO6(+) (ACACGE)

-168.70

-51.21

-14.33

i

GeF Germanium fluoride

-8.00

-8.66

-8.93

c

GeC6NH12O3F GeNO3F (GAQMEQ)

-215.30

-6.19

-5.26

i

GeC12H8O4F GeN4F(-) (BEGLII)

-278.10

-0.33

8.49

i

GeF2 Germanium difluoride

-121.00

13.55

-6.63

c

GeC14N2H24O2F2GeC2O2F2 (LIBZAX)

-270.00

11.82

3.92

i

GeF4 Germanium tetrafluoride

-284.40

-0.45

0.66

tttt

GeC10N2H10F4 GeF4N2 (HUMCOH)

-252.30

21.09

15.20

i

GeF6 GeF6(2-) (IWOQOA)

-436.30

63.07

1.37

i

GeC3F11 GeC3F2(-) (FEXFUJ)

-684.00

23.42

-18.31

i

GeC6N2H6S2 GeC2S2 (ASOWAG)

76.50

-4.46

-11.87

i

GeCl Germanium chloride

37.10

-18.33

-16.34

c

GeC3H9Cl Trimethylchlorogermane

-63.80

10.95

8.56

ssss

GeC12H8ClO4 GeO4Cl(-) (CLDXGE)

-237.60

-4.74

4.75

i

GeC12H8S2ClO2 GeS2O2Cl(-) (CUTKOR)

-155.90

-13.99

-15.08

i

GeCl2 GeCl2 (DIOXGC)

-58.10

9.84

10.98

i

GeCl2 Germanium dichloride

-42.00

-5.62

-3.82

c

GeC4H8S3Cl2 GeCl2S2 (CTTGER)

-89.10

9.22

9.02

i

GeCl3 GeCl3(-) (FASSUO)

-165.20

-3.48

4.73

i

GeC3H5Cl3O2 GeCCl3 (BOSBIU01)

-201.80

2.24

7.34

i

GeCl4 Germanium tetrachloride, cation

156.80

5.79

-0.12

c

GeCl4 Germanium tetrachloride

-118.50

6.68

-2.11

c

Ge2 Germanium, dimer

113.10

40.59

15.54

c

Ge2H6 Digermane

38.80

-0.84

-9.69

c

Ge2C6H18 Hexamethyl digermane

-41.10

2.37

11.53

i

Ge2C12H30 Hexaethyl digermane

-60.30

-15.52

3.94

i

Ge2C36H30 Hexaphenyldigermane

156.70

-20.58

-16.89

g

Ge2C6H18O Bis(trimethylgermanium) oxide

-127.00

23.57

25.90

ssss

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

61.90

13.77

15.52

g

Ge2C4H4Cl4 Ge2C4Cl4 (CGECHD10)

-82.00

6.47

-15.68

i

Ge3H8 Trigermane

54.20

-6.14

-14.57

c

Ge3C3H6Cl6 Ge3C3Cl6 (FITGOF)

-217.20

25.76

5.06

i

As Arsenic, dication

731.30

154.45

-28.28

c

As Arsenic, cation

298.64

13.69

-7.73

g

As Arsenic, atom

72.30

0.00

0.00

a

AsH3 Arsine

15.88

-19.38

-4.50

c

C3AsH9 Trimethylarsine

2.80

6.58

2.35

o

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

135.10

14.82

10.87

i

C6AsH15 Triethylarsine (DFT)

-16.20

20.87

14.31

i

C18AsH15 Triphenylarsine

97.60

9.71

1.56

gg

AsN Arsenic nitride

80.60

-0.84

6.07

i

AsNH4 AsH2-NH2

30.20

-17.98

-4.60

i

C3AsNH6 As(III)C3 (CNMARS)

45.00

-9.97

-9.94

i

C3AsH9O As(V)C3O (ASOXCA)

-30.80

7.49

23.95

i

AsH3O3 As(OH)3

-130.60

-6.16

-12.78

i

C3AsH9O3 Trimethyl arsenite

-131.10

19.86

6.10

o

C6AsH7O3 As(V)O3C (ARSACP)

-79.90

-2.69

3.59

i

C6AsH15O3 Triethyl arsenite

-156.80

21.02

7.46

o

C9AsH21O3 Tri-n-propyl arsenite

-173.70

22.31

10.23

o

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

-194.70

-5.74

1.84

i

C4AsH9O5 As(V)O5 (HTOASP)

-195.10

13.05

-6.19

i

AsF3 Arsenic trifluoride

-187.80

23.72

17.24

c

AsF5 Arsenic pentafluoride

-295.60

5.90

-11.85

cccc

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

-447.60

4.00

3.27

i

AsS Arsenic sulfide

48.50

-16.13

10.32

cccc

C4AsN2H10Cl As(III)N2Cl (LEWVIS)

-3.80

10.68

0.57

i

AsCl3 Arsenic trichloride

-62.50

2.87

-6.95

c

C3AsNH9Cl3 As(III)NCl3 (ASCTMA)

-83.80

2.39

7.12

i

AsCl5 Arsenic pentachloride

-65.10

-11.15

-0.15

i

As2 Arsenic, dimer

53.11

5.76

-4.95

c

C2As2H6 AsAsC (ARSMET)

32.10

9.39

6.09

i

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

-627.60

-1.72

-0.04

i

C4As2F12 As(III)2C4 (HIRCIU)

-624.10

-16.84

3.14

i

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

-9.40

6.86

17.87

i

As3 Arsenic, trimer

62.48

-1.40

4.32

cccc

C5As3H9S3 As(III)S2C (MARSTA)

4.90

-4.29

-19.16

i

As4 Arsenic, tetramer

34.39

1.27

17.76

c

C2As4H4O4 As(III)O2C (ASOXAD)

-118.00

-32.91

-12.26

i

As4O6 As4O6

-254.00

-28.94

2.47

i

C5As5H15 As(III)As2C (ASMETH)

19.70

-34.50

-23.22

i

Se Selenium, cation

276.49

-32.56

-31.01

g

Se Selenium, atom

54.30

0.00

0.00

a

H2Se Hydrogen selenide

3.80

-11.27

-6.61

i

C4H10Se Diethylselenium

-21.90

-3.21

8.18

i

NH3Se SeH-NH2

20.40

-14.66

4.03

i

SeO2 Selenium dioxide

-28.70

-6.99

13.73

i

SeF4 Selenium tetrafluoride

-191.20

-16.96

3.94

i

SeF6 Selenium hexafluoride

-255.50

9.05

-1.06

i

SiSe Silicon selenide

48.50

5.54

-0.67

cccc

SeCl2 Selenium dichloride

-8.00

-2.50

-6.24

cccc

ZnSe Zinc selenide

56.70

-35.15

0.78

cccc

AsSe Arsenic selenide

49.50

10.33

-0.05

cccc

CSe2 Carbon diselenide

51.00

6.18

-4.08

i

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

56.72

1.69

-4.77

g

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

52.20

-14.98

-6.97

i

Se3 Selenium, trimer

42.10

2.79

0.55

cccc

Se4Cl16 Se4Cl16

-184.20

4.55

0.92

i

Br Bromine, cation (Br(+))

273.18

5.42

12.79

g

Br Bromine, atom

26.74

-2.62

-1.21

a

Br Bromide, anion

-52.30

-5.59

-2.83

e

HBr Hydrogen bromide, cation

261.10

-24.00

-24.37

uuuu

HBr Hydrogen bromide

-8.71

4.63

-7.02

e

LiBr Lithium bromide

-36.80

1.46

-1.34

vvvv

BeBr Beryllium bromide

28.70

1.99

-9.01

e

BBr Boron bromide

56.90

6.89

-10.04

h

CH3Br Bromomethane

-9.10

1.64

3.45

o

C2H3Br Bromoethylene

18.71

-1.82

-1.37

o

C2H5Br Bromoethane

-15.20

1.22

2.18

o

C3H5Br 3-Bromopropene

10.90

0.18

0.31

wwww

C3H7Br 1-Bromopropane

-20.50

1.44

2.30

o

C3H7Br 2-Bromopropane

-23.50

2.19

1.63

xxxx

C6H5Br Bromobenzene

25.20

0.99

0.45

o

C10H7Br 1-Bromonaphthalene

41.66

2.58

0.99

g

C10H7Br 2-Bromonaphthalene

41.97

1.28

-0.22

g

C12H25Br 1-Bromo-dodecane

-64.50

-0.33

1.39

g

C16H33Br 1-Bromo-hexadecane

-83.70

-1.54

0.58

g

CNBr Cyanogen bromide

43.30

-3.04

-8.24

o

C2N2H3Br 3-Bromo-3-methyldiazirine

69.60

20.52

9.62

g

LiC15N3H15Br Li(I)N3Br (JEPROL)

5.90

3.30

3.19

i

LiC21N3H27Br Li(I)N3Br (GAJYEV)

-41.90

-12.67

-0.53

i

C14N7H21Br (MeCN)7.Br(-)

7.00

-0.72

17.54

g

BrO Bromine oxide

30.06

2.39

-0.30

uuuu

HBrO Hypobromous acid

-20.00

1.11

-1.56

yyyy

C2H3BrO Acetyl bromide

-45.60

0.47

1.03

o

C7H5BrO Benzoyl bromide

-11.60

2.59

3.73

o

NBrO Nitrosyl bromide

19.63

6.07

-19.72

e

LiC8H20BrO4 Li(I)O4Br (CESJUF)

-254.70

11.25

5.92

i

LiH10BrO5 Li(+)(H2O)5.Br

-359.00

-36.56

-7.03

i

BrF Bromine fluoride

-14.00

-10.18

-11.94

e

BBrF2 Bromodifluoroborane

-196.00

0.44

2.85

ccc

CHBrF2 Bromodifluoromethane

-101.60

4.17

5.82

g

C2H3BrF2 1-Bromo-1,1-difluoroethane

-113.36

-0.31

3.36

g

BrF3 Bromine trifluoride

-61.10

6.96

-7.58

e

CBrF3 Bromotrifluoromethane

-155.10

0.53

4.90

e

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

-166.00

2.39

0.46

g

BrF5 Bromine pentafluoride

-102.50

25.96

21.17

e

C6BrF5 Bromopentafluorobenzene

-191.30

3.23

1.93

g

NaBr Sodium bromide

-34.20

-2.21

-3.38

c

MgBr Magnesium bromide

-8.40

49.03

5.68

e

MgC10H25BrO2 Mg(II)CBrO2 (EMGBRE10)

-192.60

-7.39

-6.98

i

SiBr Silicon bromide

50.00

23.34

4.36

c

SiH3Br Bromosilane

-15.30

-2.16

-2.38

zzzz

SiC3H9Br Trimethylbromosilane

-70.00

3.56

5.38

o

Si4C9H21Br SiC3Br (BRMSAD)

-140.10

3.28

-14.78

i

PBr Phosphorus bromide

43.00

-0.12

-6.86

ccc

BrCl Bromine chloride, cation

260.00

-6.12

-9.44

c

BrCl Bromine chloride

3.50

5.86

1.28

e

CH2BrCl Bromochloromethane

-4.80

-3.12

0.04

g

C2H4BrCl 1-Bromo-1-chloroethane

-19.40

0.52

2.95

g

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

-3.47

-0.16

4.47

g

CBrCl3 Trichlorobromomethane

-9.30

0.01

5.76

o

KBr Potassium bromide

-43.04

6.24

-1.30

c

KH10BrO5 K(+)(H2O)5.Br

-351.90

-42.00

0.28

i

CaHBrO Calcium hydroxide bromide

-111.00

10.81

-0.04

kkkk

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

-253.40

2.24

-3.91

i

ScBr Scandium(I) bromide

24.67

3.54

-3.28

i

ScBrO Scandium(III) oxide bromide

-91.38

-7.62

0.87

i

MnC5BrO5 Mn(CO)5Br

-210.90

-23.03

-0.22

g

FeC6H5BrO3 FeC6Br (ALCFEA)

-110.80

-63.35

-8.84

i

FeH10BrO5 Fe(II)(H2O)5.Br

-137.90

1.65

-3.83

i

CoBr Cobalt(I) bromide

86.40

9.51

-25.35

i

CoBrO Cobalt(III) oxide bromide

19.90

10.63

-2.27

i

CoC4N4H8BrO5 Co(III)N4BrO (BUKPIG)

-99.60

-26.99

-20.59

i

NiCH3Br Methyl nickel(II) bromide

24.65

-25.35

-1.34

i

NiC8N2H20S3Br Ni(II)S3N2Br(+) (BRUCUB)

75.10

29.83

-10.26

i

CuBr Copper(I) bromide

24.80

-20.21

-8.77

i

CuBrO Copper(III) oxide bromide

53.40

37.35

-12.85

i

CuC8N2H20S3Br Cu(II)S3N2Br(+) (BRUCUA)

103.00

14.19

-2.29

i

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

68.30

-13.81

-5.76

i

GaBr Gallium bromide

-11.70

16.04

5.09

c

GeBr Germanium bromide

56.30

-20.38

-13.84

c

GeC3H9Br Trimethylbromogermane

-53.10

14.68

16.26

ssss

GeC6NH12BrO3 GeO3Br (BUWCUR)

-162.90

-10.30

-5.94

i

GeC12H8BrO4 GeO4Br(-) (CUTLAE)

-226.60

1.37

10.91

i

GeC5NH12S2Br GeC2S2Br (KADKOP)

-46.10

22.70

20.89

i

C12AsH10Br As(III)C2Br (BROPAR)

55.00

3.89

-0.82

i

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

146.00

8.11

3.52

i

C6H15SeBr Et3SeBr

-30.10

6.91

1.72

i

Br2 Bromine, cation (Br2(+))

253.50

-5.02

-7.01

uuuu

Br2 Bromine

7.40

1.07

-4.90

e

Li2Br2 Lithium bromide, dimer

-119.70

7.16

9.80

e

BeBr2 Beryllium dibromide

-54.80

17.03

-3.24

e

BHBr2 Dibromoborane (1)

-25.00

-3.00

-0.65

g

CH2Br2 Dibromomethane

-3.53

4.32

6.33

aaaaa

C2H4Br2 1,1-Dibromoethane

-9.80

2.09

2.34

g

C4H8Br2 1,4-Dibromobutane

-20.55

1.37

1.11

g

Li2C12N4H32Br2Li(I)2Br2N4 (SAJVEE01)

-178.60

0.98

0.68

i

CBr2O Carbonyl bromide

-20.10

-7.35

-5.62

o

BeC8H20Br2O2 Be(II)O2Br2 (QQQDPY01)

-224.40

11.43

5.88

i

Li2C12H24Br2O4Li(I)2Br2O4 (DECXEO01)

-388.50

-10.21

-1.63

i

BBr2F Dibromofluoroborane

-123.00

0.59

5.17

g

C2Br2F4 1,2-Dibromotetrafluoroethane

-189.00

-4.27

4.52

xxxx

Na2Br2 Sodium bromide, dimer

-116.24

-5.06

1.67

g

MgBr2 Magnesium dibromide

-72.40

21.93

3.55

e

MgC8H20Br2O2 Mg(II)O2Br2 (MGBEET)

-238.20

6.11

-6.58

i

MgC10H22Br2O5 Mg(II)O5Br2 (GUPJAC)

-329.40

-3.16

-15.58

i

SiBr2 Silicon dibromide

-9.60

-0.90

1.11

uuu

SiH2Br2 Dibromosilane

-43.20

-3.49

-1.31

uuu

Si2C2H8Br2 SiH2CBr (ZUHPIB)

-64.10

2.32

2.49

i

SBr2 Sulfur dibromide

-3.00

11.95

0.03

cccc

S2Br2 Dibromine disulfide

7.40

0.84

-8.60

cccc

K2Br2 Potassium bromide, dimer

-129.20

15.89

3.26

g

CaBr2 Calcium dibromide

-92.00

28.19

6.48

g

CaC12N2H18Br2OCa(II)N2O2Br2 (TAPKEA)

-211.40

12.06

3.98

i

TiBr2 Titanium dibromide

-42.80

17.23

7.93

g

MnBr2O Manganese(IV) oxide dibromide

-37.00

-10.55

6.92

i

MnH8Br2O4 Mn(II)(H2O)4Br2(trans)

-244.30

-48.83

-0.88

i

FeH8Br2O4 Fe(II)Br2.4(H2O)

-248.80

-12.21

-44.53

i

NiC4H12S2Br2 cis (Me2S)2NiBr2

-70.80

8.56

13.48

i

NiC4H12S2Br2 trans (Me2S)2NiBr2

-77.10

5.50

16.58

i

CuC6N2H16Br2 Cu(II)N2Br2 (BTMECU)

-38.90

4.20

7.30

i

CuC7N2H10Br2 Cu(II)N2Br2 (BAEPYC)

-6.60

50.32

0.76

i

CuC6N3H15Br2 Cu(II)N3Br2 (BAZNCU)

-23.90

5.39

0.67

i

ZnC5N2H14Br2 Zn(II)N2Br2 (CAHGIB)

-100.20

13.23

2.55

i

ZnH4Br2O2 Zn(II)O2Br2 (CARYUP)

-171.20

9.06

-4.48

i

GeBr2 Germanium dibromide

-15.00

2.96

13.50

c

C14As2H14Br2 As(V)C2Br3 (DMEASB)

78.30

6.33

2.26

i

SeBr2 Selenium dibromide

-5.00

-0.45

0.04

cccc

BBr3 Boron tribromide

-49.10

-4.61

-0.59

h

CHBr3 Bromoform

4.40

5.09

7.99

aaaaa

C2H3Br3 1,1,1-Tribromoethane

-1.10

0.77

1.16

g

C6NH4Br3 2,4,6-Tribromoaniline

38.00

-4.83

-16.17

g

AlBr3 Aluminum tribromide

-98.10

7.62

-2.15

e

SiHBr3 Tribromosilane

-72.50

-2.59

0.29

zzzz

PBr3 Phosphorus tribromide

-34.90

0.78

-12.05

e

PBr3O Phosphorus oxybromide

-97.00

-2.13

3.08

e

ScBr3 Scandium tribromide

-134.03

34.60

7.04

i

TiBr3 Titanium tribromide

-89.60

4.95

-1.67

g

VBr3 Vanadium(III) tribromide

-43.50

6.97

14.55

i

CrC6N3H15Br3 Cr(III)Br3N3 (MAMLER)

-50.60

-4.73

15.30

i

CuBr3 Copper(II) tribromide, anion

-109.40

19.01

14.31

i

AsBr3 Arsenic tribromide

-31.57

-5.46

1.91

cccc

C6AsH4Br3 As(III)CBr2 (FAFWAK)

14.60

-0.43

-0.31

i

Mg2Br4 Magnesium dibromide, dimer

-183.50

40.31

13.17

e

Al2C4N2H12Br4 Al(III)Br2N2 (BRMAAL)

-225.70

90.49

-1.98

i

SiBr4 Silicon tetrabromide

-99.30

-4.53

0.36

c

TiBr4 Titanium tetrabromide

-131.50

3.47

1.40

g

VBr4 vanadium(V) tetrabromide

91.50

28.01

14.56

i

VBr4 Vanadium(IV) bromide

-80.50

-11.46

6.29

c

VBr4O V(V)Br4O(-) (BEVXIJ)

-211.60

-5.68

-1.60

i

V2Br4 V2Br4

-27.30

-2.02

-16.53

i

CrC4H8Br4O4 Cr(II)Br4O2(2-) (CAGCIW)

-315.20

-37.10

-30.52

i

FeBr4 Fe(III)Br4(-) (EPYMBF)

-125.80

6.68

12.66

i

Fe2Br4 Iron dibromide, dimer

-60.50

71.30

-7.99

g

NiBr4 Nickel(II) tetrabromide D4h

-107.80

-5.77

-9.06

i

CuBr4 Cu(II)Br4(2-) (AHUVUU)

-101.80

-35.65

-2.89

i

Cu2Br4 Cu(I)2Br4(2-) (CEYWAE)

-127.70

-26.19

0.85

i

Cu2C10N2H10Br4Cu(II)2N2Br4 (BPYRCU)

-3.20

-11.05

-14.41

i

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

-155.10

16.42

2.50

i

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

-188.50

-0.79

-7.08

i

Ga2C10N2H10Br4Ga(III)2N2Br4 (BAWVEA)

-93.20

-0.17

3.45

i

GeBr4 Germanium tetrabromide

-71.70

13.39

14.09

c

GeC14N2H18Br4 GeN2Br4 (BOMQOJ)

-60.80

-12.91

-17.82

i

C2Br6 Hexabromoethane

31.80

-7.82

-2.86

g

Al2Br6 Aluminum tribromide dimer

-224.00

196.93

1.48

e

Ge2C3H4Br6O2 Ge2Br6C (COJLOC)

-173.20

-11.77

-7.15

i

SeBr6 SeBr6(=)

-118.90

17.20

-0.14

i

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

-207.60

-14.25

-0.04

i

Cu4Br10 Cu(II)4Br10(2-) (CIVNAW10)

-248.80

46.89

13.20

i

Kr Krypton, atom

0.00

0.00

0.00

a

Rb Rubidium, cation

115.90

-1.27

-12.44

d

Rb Rubidium, atom

19.60

0.00

0.00

a

RbCH3 Methyl rubidium

23.70

-10.75

-10.77

i

RbBO2 RbBO2

-160.70

7.88

4.42

c

RbF Rubidium fluoride

-79.20

-14.39

-22.14

c

RbCl Rubidium chloride, cation

142.80

-2.27

-15.33

c

RbCl Rubidium chloride

-54.70

2.01

-6.56

c

RbBr Rubidium bromide, cation

140.80

-9.12

-17.50

c

RbBr Rubidium bromide

-43.70

-1.27

-7.09

c

Rb2 Rubidium, dimer

27.10

-23.64

-16.67

e

Rb2F2 Rubidium fluoride, dimer

-200.70

-12.54

-38.26

i

Rb2Cl2 Rubidium chloride, dimer

-149.00

6.14

-17.78

i

Rb2Br2 Rubidium bromide, dimer

-129.60

-4.73

-13.90

i

Sr Strontium, dication

427.90

-45.40

-14.03

c

Sr Strontium, cation

170.40

-34.49

3.00

d

Sr Strontium, atom

39.10

0.00

0.00

a

SrC2H6 Dimethyl strontium

28.40

5.33

-17.15

i

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

22.30

30.45

22.20

i

SrC22N4H42 Sr(II)N4 (WAGCIR)

-76.60

-1.07

-20.47

i

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

165.60

43.69

3.91

i

SrO Strontium oxide

-3.20

3.37

1.24

e

SrH2O2 Strontium di-hydroxide

-142.40

-37.32

10.15

e

SrH12O6 Sr(II)(H2O)6

-87.10

-59.99

16.20

i

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

-64.00

-34.19

-8.75

i

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

-212.70

-72.86

-0.19

i

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

-217.70

-142.55

-20.63

i

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

-276.80

-75.27

4.81

i

SrF Strontium fluoride

-69.00

-18.29

-1.60

c

SrH10O5F Sr(II)(H2O)5.F

-298.60

-51.29

1.78

i

SrF2 Strontium difluoride

-182.70

-25.84

-1.46

c

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

-455.70

-28.33

9.88

i

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

-1130.80

-68.15

-16.41

i

SrS Strontium sulfide

25.86

-17.20

0.73

e

SrC28H42S2O4 Sr(II)O4S2 (YUGMOC)a

-233.00

-27.22

-10.57

i

SrC10N2H20S2O6Sr(II)O6N2 (FUYDAE)

-314.10

-28.91

8.28

i

SrCl Strontium chloride

-30.21

-4.50

-7.48

c

SrH10ClO5 Sr(II)(H2O)5.Cl

-265.30

-52.43

-3.72

i

SrCl2 Strontium dichloride, cation

109.00

20.29

13.36

c

SrCl2 Strontium dichloride

-116.10

6.99

0.74

c

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

-378.00

-40.47

-11.75

i

SrBr Strontium monobromide

-21.30

-13.85

-11.23

e

SrH10BrO5 Sr(II)(H2O)5.Br

-254.60

-51.31

-2.19

i

SrBr2 Strontium dibromide

-97.30

-3.79

-0.09

e

SrC25N5H25Br2 Sr(II)N5Br2 (TANWAG)

-18.80

15.77

10.88

i

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

-357.50

-40.04

-8.96

i

Y Yttrium, cation

244.00

-91.19

-22.60

g

Y Yttrium, atom

101.50

-8.92

0.00

a

YC15H15 Tricyclopentadienyl yttrium(III)

15.90

52.82

3.42

g

YC19NH22 Y(Cp)2CN (CIGZEX)

8.10

39.47

-7.54

i

YC27N3H54 Y(III)N3 (FAMVEV)

-110.70

-55.80

-31.48

i

YN6H18 Y(II)(NH3)6

191.00

25.89

29.36

i

YC8N8H32 Y(III)N8(3+) (ROGRUA)

413.90

14.39

2.22

i

YC45N9H33 Y(III)N9(3+) (XAWXIC)

637.40

18.19

-1.43

i

YO Yttrium(II) oxide

-20.30

-3.75

8.84

i

YO Yttrium oxide, anion

-40.43

4.10

3.81

g

YC19H23O Y(Cp)3O (BACZOU)

-56.40

46.47

16.77

i

YC16H22O2 Y(III)(Cp)2O2(+) (PEZDAZ)

-13.50

65.41

9.27

i

YH12O6 Y(II)(H2O)6

-50.60

-37.93

1.51

i

YH16O8 Y(III)O8(3+) (BEJDOJ)

78.90

-83.31

-20.70

i

YC15H25O8 Y(III)O8 (YACACT)

-548.50

-88.69

-26.01

i

YH18O9 Y(III)O9(3+) (AYETHS01)

9.50

-115.78

-30.60

i

YN3H6O12 Y(III)O9 (BONTUT)

-457.20

-11.48

35.89

i

YC12H15O15 Y(III)O9 (VARQOU)

-793.10

-33.34

-19.21

i

YC18N6H15O18 Y(III)O9 (AFARII)

-442.40

-63.40

-2.35

i

YF Yttrium(I) fluoride

-42.40

-10.73

4.31

i

YOF Yttrium(III) oxide fluoride

-139.10

-13.39

-7.61

i

YF3 Yttrium(III) trifluoride

-308.00

7.75

-7.64

i

YF4 Yttrium(III) tetrafluoride, anion

-476.50

9.83

17.21

g

YF6 Yttrium(III) hexafluoride

-426.60

-8.04

5.87

i

YC15H7O8F18 Y(III)O8 (COQDUH)

-1448.80

-9.79

16.97

i

YC19H13O8F18 Y(III)O8 (ERUYAR)

-1427.70

1.56

17.04

i

YC20H4O8F24 Y(III)O8(-) (CYSFAC10)

-1808.70

-5.09

8.71

i

YS Yttrium(II) sulfide

14.70

9.95

14.88

i

YC23N3H24S3O6 YO6N3 (BUTKEG)

-223.70

8.44

17.52

i

YC6N3H18S3O12 Y(III)O9 (CEXFAM)

-410.70

-8.35

-15.71

i

YC6N6S6 Y(III)N6(3-) (KAKQES)

-38.00

-24.06

-20.13

i

YCl Yttrium(I) chloride

1.10

-1.51

0.50

i

YClO Yttrium(III) oxide chloride

-100.60

-4.14

-3.30

i

YC28H30ClO2 Y(Cp)2O2Cl (AGUVUT)

-152.30

14.00

-17.63

i

YC12H28ClO8 Y(III)O7Cl(2+) (FIZKOO)

-193.10

-16.22

-4.23

i

YCl3 Yttrium(III) trichloride

-180.90

34.91

4.56

i

YC20N4H20Cl3 Y(III)N4Cl3 (YIQMUG)

-130.20

6.85

5.36

i

YC4N2H10Cl3O2 Y(III)Cl3O2N2 (TIMNIM)

-294.40

-14.54

-16.98

i

YC6H14Cl3O4 Y(III)O4Cl3 (FUXPET)

-398.90

10.32

5.82

i

YC8H20Cl3O4 Y(III)O4Cl3 (WAPYUH)

-410.10

20.33

14.52

i

YCl6 Yttrium(III) hexachloride

-281.40

12.10

8.44

i

YBr Yttrium(I) bromide

12.20

4.74

1.62

i

YC17N4H35Br2 Y(III)N4Br2 (EROZIU)

-177.50

7.92

-8.47

i

YBr3 Yttrium(III) tribromide

-148.50

32.37

18.26

i

YBr6 Yttrium(III) hexabromide

-231.40

46.43

-9.39

i

Y2 Yttrium, dimer WARNING

130.80

146.91

153.60

i

Y2Cl4 Yttrium dichloride, dimer

-212.40

-19.00

27.70

i

Zr Zirconium, atom

145.50

-5.18

-13.64

a

Zr Zirconium, anion

135.68

16.24

14.90

g

ZrH Zirconium hydride

123.40

16.39

-4.93

g

ZrH4 ZrH4

72.20

9.21

14.12

i

ZrC6H18 Zr(IV)(Me)6(2-) (JAMWOJ)

56.10

32.39

3.22

i

ZrC12H16 Bicyclopentadienyl dimethyl zirconium

8.89

2.33

7.47

g

ZrC14H16 Zr(IV)(Cp)2C4 (CPDZRA)

23.20

2.75

-10.66

i

ZrC14H16 ZrC12 (JANDIL10)

46.40

-5.19

-18.11

i

ZrC20H44 Zirconium tetra(neopentyl)

-61.54

-32.39

-25.52

g

ZrC22H20 Bicyclopentadienyl biphenyl zirconium

87.93

-4.89

-23.06

g

ZrC28H28 Tetrabenzyl zirconium

85.42

-22.49

-19.27

g

ZrN Zirconium nitride

170.50

5.25

-24.72

g

ZrC8N4H24 Zirconium tetra(dimethylamine)

-69.79

13.37

13.22

g

ZrC16N4H40 Zirconium tetra(diethylamine)

-114.60

-1.32

3.86

g

ZrN6H18 Zr(II)(NH3)6

234.90

13.64

1.37

i

ZrO Zirconium oxide

14.00

38.87

11.22

g

ZrO2 Zirconium dioxide

-68.40

7.91

-19.12

g

ZrC12H28O4 Zirconium tetraisopropoxide

-409.32

-7.70

-7.90

g

ZrH12O6 Zr(II)(H2O)6

7.70

-57.13

9.28

i

ZrF Zirconium fluoride

19.80

9.96

-8.81

g

ZrF2 Zirconium difluoride

-133.40

16.09

-8.61

g

ZrC10H10F2 Zr(IV)(Cp)2F2 (FDCPZR)

-193.80

10.73

14.87

i

ZrF3 Zirconium trifluoride

-264.20

14.02

-9.49

g

ZrF4 Zirconium tetrafluoride

-400.00

15.49

7.02

g

ZrSi4C16H44 Zr(CH2Si(Me)3)4

-185.30

6.76

6.38

g

ZrCl Zirconium chloride

49.10

21.94

0.79

g

ZrC10NH10ClO3 Zr(IV)(Cp)2O2Cl (CUBZOO)

-125.30

5.57

20.45

i

ZrC13NH16SClO Zr(IV)(Cp)2ClOS (BUWMAH)

-127.80

8.08

1.86

i

ZrCl2 Zirconium dichloride

-44.50

14.95

-12.61

g

ZrC10H10Cl2 Bicyclopentadienyl zirconium dichloride

-103.60

8.81

15.44

g

ZrCl3 Zirconium trichloride

-125.30

13.49

-14.95

g

ZrCl4 Zirconium tetrachloride

-207.93

15.27

9.11

g

ZrC4N2H6Cl4 Zr(IV)N2Cl4 (FAZXEJ)

-185.00

-22.86

-14.92

i

ZrC10N2H8Cl4 Zr(IV)Cl4N2 (KECKUY)

-179.00

2.43

9.02

i

ZrC10N2H10Cl4 Zr(IV)Cl4N2 (FUFSOO)

-182.10

-9.25

3.56

i

ZrBr Zirconium bromide

72.00

17.55

-7.67

g

ZrBr2 Zirconium dibromide

-41.70

47.93

13.49

g

ZrBr3 Zirconium tribromide

-103.00

37.10

5.17

g

ZrBr4 Zirconium tetrabromide

-154.10

15.25

21.68

g

ZrC4N2H6Br4 Zr(IV)Br4N2 (FIMZUW10)

-136.90

-29.98

-34.25

i

Zr2C4N2H6Cl8 Zr(IV)2F8N2 (FELKAI)

-414.20

-42.21

-7.12

i

Nb Niobium, cation

326.50

43.74

-17.60

g

Nb Niobium, atom

172.40

0.00

-11.73

a

NbC10H10 Dicyclopentadienyl Niobium(II)

91.20

-2.74

14.45

i

NbN6H18 Nb(II)(NH3)6

284.60

75.25

7.59

i

NbC6N6 Niobium hexanitrile, anion

227.80

-127.58

-49.12

i

NbO Niobium(I) oxide

68.70

-16.50

-5.21

i

NbC6H15O4 Niobium(V) tri-ethoxide oxide

-267.30

10.06

14.43

i

NbC9H5O4 Nb(Cp)(CO)4 (CPNBCO01)

-121.00

58.78

20.54

i

NbH12O6 Nb(II)(H2O)6

72.90

19.81

-29.88

i

NbC6O6 Niobium hexacarbonyl, anion

-260.60

93.67

-0.54

i

NbC2H6F Dimethyl niobium fluoride

2.10

-15.74

-5.97

i

NbOF Niobium(III) oxide fluoride

-47.70

-5.78

10.28

i

NbF3 Niobium(III) trifluoride

-177.90

17.22

1.81

i

NbOF3 Niobium(V) oxide trifluoride

-295.80

6.76

1.03

i

NbF6 Nb(V)F6(-) (JIYBUO)

-552.50

23.50

-4.13

i

NbF6 Niobium(V) hexafluoride, anion

-548.50

18.10

9.03

i

NbS Niobium(II) sulfide

108.40

-13.76

0.74

i

NbC11H11SO Nb(Cp)2CS (CPNBCS)

11.70

-1.43

-3.18

i

NbC13H16S2 Nb(IV)(Cp)2S2 (HUNSEO)

18.60

17.88

-1.43

i

NbS4 Nb(V)S4(3-) (JUMNAG)

66.80

-12.99

4.75

i

NbC2H6Cl Dimethyl niobium chloride

42.40

-13.24

0.55

i

NbClO Niobium(III) oxide chloride

-10.50

-2.84

14.25

i

NbC10H10S2Cl Nb(Cp)2S2Cl (BAPKUY)

-7.40

22.06

8.60

i

NbC6NH8Cl2 Nb(Cp)Cl2N (JIYMAF10)

-29.70

-35.92

-7.03

i

NbCl3 Niobium(III) trichloride

-55.20

24.41

13.35

i

NbCl3O Niobium(V) oxide trichloride

-169.30

10.86

9.91

i

NbC4N2H6Cl3O Nb(V)Cl3N2O (ACYNNB10)

-138.10

-36.59

3.53

i

NbCl4 niobium(V) tetrachloride, cation

59.80

15.63

-14.20

i

NbC4N2H6Cl4 Nb(IV)Cl4N2 (CYANBA)

-104.40

-33.37

0.95

i

NbC12H17Cl4O2 Nb(V)Cl4O2 (WIGKIG)

-244.90

-6.39

-8.67

i

NbCl5 Niobium(V) pentachloride

-168.10

11.97

5.12

g

NbCNHCl5 Nb(V)Cl5N (CFNTNB)

-132.10

-26.39

-9.08

i

NbCl6 Niobium(V) hexachloride, anion

-282.30

-1.66

9.75

i

NbC2NCl8 Nb(V)Cl5N (NUYDAM)

-140.90

-29.68

-13.51

i

NbC2H6Br Dimethyl niobium bromide

52.40

-17.12

1.86

i

NbBr3 Niobium(III) tribromide

-23.60

13.20

14.91

i

NbBr3O Niobium(V) oxide tribromide

-137.30

-9.87

11.62

i

NbC8H16S3Br3 NbS3Br3 (CANBEY)

-122.90

6.07

-3.16

i

NbBr4 niobium(V) tetrabromide, cation

90.70

-22.27

-0.14

i

NbBr5 Niobium(V) pentabromide

-106.02

-27.99

-0.87

g

NbBr6 Niobium(V) hexabromide, anion

-211.20

-29.31

-10.54

i

NbBr6 Nb(IV)Br6 2T2g

0.00

0.00

0.00

llll

Nb6Cl12 Nb6Cl12, dication

-4.50

48.57

11.98

i

Nb6Br12 Nb6Br12, dication

87.50

1.22

5.57

i

Mo Molybdenum, dication

691.90

28.32

-21.99

g

Mo Molybdenum, cation

320.40

-31.53

-55.14

g

Mo Molybdenum, atom

157.30

0.00

0.00

g

MoC10H12 Bicyclopentadienyl molybdenum dihydride

70.40

-11.99

-6.79

g

MoC12H12 Dibenzene molybdenum

95.90

0.79

14.01

g

MoC12H14 Bicyclopentadienyl ethylene molybdenum

87.20

-20.27

-4.28

g

MoC12H16 Bicyclopentadienyl dimethyl molybdenum

79.50

-17.37

0.74

g

MoC14H20 Bicyclopentadienyl diethyl molybdenum

70.20

-15.41

-3.60

g

MoC4N4 Molybdenum(III) tetracyanide 2E

0.00

0.00

0.00

llll

MoC8N4H24 Mo(NMe2)4, triplet

31.40

-10.61

31.65

g

MoN6H18 Mo(II)(NH3)6

292.70

19.53

32.97

i

MoC6N6 Mo(III)(CN)6 4A2g

0.00

0.00

0.00

llll

MoC6H18O Mo(VI)C5O (ACESEG)

4.70

-35.45

-10.54

i

MoO2 Molybdenum(IV) oxide

-2.00

-27.50

-21.84

g

MoC6H18O2 Mo(VI)C4O2 (ACESIK)

-53.00

-29.71

-15.70

i

MoO3 Molybdenum(VI) oxide

-82.80

-23.63

2.53

g

MoC7NH5O3 Cyclopentadienyl molybdenum nitrosyl dicarbonyl

-67.40

40.46

27.95

i

MoO4 Mo(VI)O4(2-) (CHAMMO)

-166.80

-5.13

20.88

i

MoH2O4 Molybdic acid (H2MoO4)

-203.40

-15.97

7.77

g

MoC4H8O5 Mo(VI)O5 (BOWRUA)

-228.40

2.52

1.04

i

MoH12O6 Mo(II)(H2O)6

86.60

-1.57

-8.96

i

MoC6O6 Molybdenum hexacarbonyl

-218.80

11.99

-13.47

g

MoC10H14O6 Molybdenum dioxide di(acetylacetonate)

-289.20

-17.25

-15.10

g

MoC15H21O6 Mo(acac)3

-285.60

22.68

6.41

g

MoC6O12 Mo(III)(Ox)3

-483.10

29.66

-1.15

i

MoC7NH3O7F Mo(VI)O5FN(-) (AFXPCM)

-267.20

-84.62

-65.84

i

MoF2 Molybdenum(II) difluoride

-38.90

1.69

-8.00

g

MoO2F2 Molybdenum(VI) dioxide difluoride

-243.00

27.58

41.24

e

MoF3 Molybdenum(III) trifluoride

-145.10

10.77

1.68

g

MoF4 Molybdenum(IV) tetrafluoride

-226.50

22.93

5.30

g

MoF4 Molybdenum(III) tetrafluoride 2E

0.00

0.00

0.00

llll

MoOF4 Molybdenum(VI) oxide tetrafluoride

-300.00

5.84

10.92

g

MoF5 Molybdenum(V) pentafluoride

-296.70

37.17

-10.61

g

MoF6 Molybdenum(VI) hexafluoride

-372.30

17.41

14.83

g

MoSF3 Molybdenum(V) sulfide trifluoride

-166.00

10.64

-7.02

e

MoSF4 Molybdenum(VI) sulfide tetrafluoride

-232.00

-12.94

-23.92

e

MoC16H24S2 Bicyclopentadienyl dithioisopropyl molybdenum

15.90

21.30

-12.87

g

MoC16H24S2 Bicyclopentadienyl dithiopropyl molybdenum

18.80

21.63

-9.37

g

MoC18H28S2 Bicyclopentadienyl di(thio-n-butyl) molybdenum

-1.00

-3.88

-5.02

g

MoC18H28S2 Bicyclopentadienyl di(thio-t-butyl) molybdenum

5.50

-8.13

-19.62

g

MoC8N2H20S2O2 Mo(VI)S2O2N2 (FINJOB)

-152.10

-5.59

-24.34

i

MoS4 Mo(VI)S4(2-) (AMEHEF)

-55.00

-21.92

22.98

i

MoC10H10Cl2 Bicyclopentadienyl molybdenum dichloride

1.00

-13.16

-2.44

g

MoCl2O2 Molybdenum(VI) dioxide dichloride

-151.30

13.75

19.85

g

MoC10N2H8Cl2O2Mo(VI)O2Cl2N2 (AGANIF)

-107.10

-15.55

-4.36

i

MoC8N4H6Cl2O2 Mo(VI)O2Cl2N2 (AGANEB)

-77.80

-14.88

-0.46

i

MoCl3 Molybdenum(III) trichloride

-29.00

14.60

4.48

g

MoCl4 Molybdenum(IV) tetrachloride

-92.00

36.53

5.91

g

MoCl4O Molybdenum(VI) oxide tetrachloride

-141.00

0.89

-2.20

g

MoCl4O Mo(V)Cl4O(-) (IWELOL)

-232.70

0.66

8.92

i

MoCl5 Molybdenum(V) pentachloride

-107.50

11.44

-11.06

g

MoCl6 Molybdenum(VI) hexachloride

-105.00

-27.80

-30.77

g

MoCrC8H12O8 Molybdenum Chromium tetraacetate

-465.30

-4.26

-3.98

g

MoBr2 Molybdenum(II) dibromide

40.00

9.33

28.38

g

MoC10H10Br2 Bicyclopentadienyl molybdenum dibromide

28.80

-18.69

-4.16

g

MoBr2O2 Molybdenum(VI) dioxide dibromide

-124.50

2.21

11.03

m

MoC10N2H8Br2O2Mo(VI)O2Br2N2 (BPYRMO)

-86.70

-17.85

-29.55

i

MoBr3 Molybdenum(III) tribromide

-2.00

3.80

17.93

g

MoBr4 Molybdenum(IV) tetrabromide

-40.90

2.24

-3.89

g

MoC4H12S2Br4 Mo(III)Br4S2(-) (CUVTUI)

-159.40

16.79

24.44

i

Mo2C17H14O4 Mo2C17 (ALLCPM10)

-60.90

45.79

1.85

i

Mo2O6 Molybdenum trioxide, dimer

-271.00

33.66

34.00

e

Mo2C8H12O8 Molybdenum diacetate, dimer

-430.40

56.42

-2.48

g

Mo2C10O10 Mo2(CO)10 dianion

-397.30

36.29

-12.62

i

Mo2Cl9 Mo(III)2Cl9(3-) (FAFSOU01)

-246.60

17.56

13.24

i

Mo2Br6O2 Mo2Br6O2(2-) (BELWEU)

-256.30

-2.30

6.84

i

Tc Technetium, 8P(u) state

210.70

127.13

-1.18

g

Tc Technetium, atom

162.00

-26.65

-1.31

a

TcC11H11 Tc(Cp)(C6H6)

68.70

1.94

3.13

i

TcC15H19 Tc(Cp)2C (VIXRAV)

94.80

-57.82

-5.44

i

TcN6H18 Tc(II)(NH3)6

301.60

30.56

25.43

i

TcC18N6H18 Tc(VII)N6(+) (WACSAU)

245.00

-3.04

8.11

i

TcC12N4H12O Tc(V)N4O(-) (WACRUN)

-1.90

8.02

8.28

i

TcC4N4H16O2 Tc(III)N4O2(-) (BEWRIE)

-3.90

20.32

13.37

i

TcC6N4H20O2 Tc(V)N4O2(+) (NIPRIN)

31.50

63.60

12.88

i

TcC8H5O3 Tc(Cp)(CO)3

-85.10

34.21

22.57

i

TcC13H15O3 Tc(Cp)(CO)3 (KITDAS)

-121.90

25.15

22.97

i

TcO4 Pertechnetate anion

-184.90

36.97

16.01

i

TcO4 Tc(VII)O4(-) (AMOGIS)

-182.30

34.37

13.41

i

TcC5O5 Technetium pentacarbonyl, anion

-206.80

-0.61

0.09

i

TcH12O6 Tc(II)(H2O)6 6Ag

0.00

0.00

61.28

llll

TcH12O6 Tc(II)(H2O)6

104.20

-75.17

40.03

i

TcC6O6 Technetium hexacarbonyl, cation

-35.50

-12.31

-35.50

i

TcC15H21O6 Tc(III)O6 (KABMIJ)

-244.80

29.30

36.84

i

TcC14N2H30O6 Tc(IV)O6 (VOFHAZ)

-121.00

-35.43

-44.47

i

TcOF Technetium(III) oxide fluoride

4.00

21.64

3.36

i

TcC5O5F Tc(CO)5F

-224.00

23.87

-15.77

i

TcF3 Technetium(III) trifluoride

-93.20

3.78

3.00

i

TcC5N5SO Tc(V)C4NO(2-) (PAFHAF)

115.30

-81.55

-7.89

i

TcC12N2H26S2O2Tc(V)N2S2O2(+) (SOXMIB)

78.60

-8.90

-39.56

i

TcC4H8S2O3 Tc(V)S2O3(-) (ASMETE)

-166.50

10.57

1.48

i

TcC18N3H15S3 Tc(VI)S3N3 (BUMCER)

97.70

-24.53

3.19

i

TcC4H8S4O Tc(V)S4O(-) (PATXTC)

-107.30

8.99

10.00

i

TcC4H8S4O3 Tc(V)S4O(-) (BATMTC)

-180.30

-9.58

-18.15

i

TcCl Technetium(I) chloride

135.30

26.45

-3.58

i

TcC10H10Cl Tc(Cp)2Cl (VICLIC)

59.90

-26.93

-0.92

i

TcC17N2H16ClO3Tc(V)N2O3Cl (DAGSOT)

-62.30

21.03

7.24

i

TcC5ClO5 Tc(CO)5Cl

-196.60

20.87

-17.39

i

TcC4H8S3ClO Tc(V)S3OCl (AMOMOE)

-63.00

27.31

9.76

i

TcC8N4H12Cl2 Tc(III)N4Cl2(+) (YOMRUN)

183.40

-29.54

-53.39

i

TcC20N4H20Cl2 Tc(II)N4Cl2 (ZOPWAC)

57.10

-6.65

24.18

i

TcCl3 Technetium(III) trichloride

8.90

11.08

-10.29

i

TcC18N3H21Cl3 Tc(III)N3Cl3 (JEVMAY)

-9.40

-12.82

8.94

i

TcCl4 Technetium(II) tetrachloride 6A1

0.00

0.00

12.31

llll

TcCl4O Tc(V)Cl4O(-) (VAVVAP01)

-182.10

38.88

-11.82

i

TcC8H16S2Cl4 Tc(IV)S2Cl4 (WAJFOD)

-106.50

-8.53

4.33

i

TcCl6 Tc(IV)Cl6(2-) (CIMFEJ)

-169.30

-26.85

-1.44

i

TcBr Technetium(I) bromide

142.50

8.75

6.54

i

TcBrO Technetium(III) oxide bromide

52.60

10.40

3.00

i

TcC5BrO5 Tc(CO)5Br

-189.30

14.93

-15.39

i

TcBr3 Technetium(III) tribromide

36.20

-18.09

6.46

i

TcNBr4 Tc(VI)NBr4(-) (DANNIP)

-83.90

5.82

-0.34

i

Ru Ruthenium, atom

155.50

-2.02

-27.38

a

RuC10H10 Ru(Cp)2 (CYCPRU07)

59.00

-3.52

7.31

i

RuC10H10 Ruthenocene

58.00

5.68

8.31

m

RuC10H12 RuC10 (JODLIX)

74.90

0.97

-5.79

i

RuC13H14 RuC10 (CEJLOS)

54.30

6.13

11.65

i

RuC10NH11 RuC10 (BEPJIP)

92.20

-9.99

-12.08

i

RuN6H18 Ru(II)(NH3)6

264.20

37.71

6.65

i

RuC5N6H20 Ru(III)N6(3+) (NEFYAY)

629.60

-20.93

2.39

i

RuC6N6 Ru(III)(CN)6 2T2g

0.00

0.00

0.00

llll

RuC12N6H18 Ru(II)N6(2+) (VIYMIZ)

415.90

-46.35

-30.96

i

RuC6H12O3 Ru(II)(C6H6)(H2O)3(2+) (GAWTED)

267.80

-22.81

-3.26

i

RuC5N3H18O3 Ru(III)O3N3(2+) (GOKBIR)

181.60

-11.98

-4.62

i

RuC6N3O3 Ru(CN)3(CO)3(-) (XIHWEQ)

-57.00

-24.57

-16.69

i

RuC6H4O4 Ethylene ruthenium tetracarbonyl

-118.30

2.15

-5.29

i

RuC5O5 Ruthenium pentacarbonyl

-155.20

4.23

-2.76

i

RuH12O6 Ru(II)(H2O)6(2+) (BONPEZ)

86.20

-22.35

-9.51

i

RuH12O6 Ru(II)(H2O)6

95.50

57.62

9.24

i

RuC3H6O6 Ru(CO)3(H2O)3(2+) (GOZYOJ01)

151.30

-25.90

-28.87

i

RuC10H18O6 Ru(Acac)2.2H2O

-267.90

-2.58

24.11

i

RuC15H21O6 Ru(III)O6 (ACACRU)

-264.20

49.46

22.51

i

RuC10N4H10O6 Ru(C4H4N2COO)2(H2O)2

-176.00

-1.95

15.69

i

RuC6O12 Ru(III)(Ox)3(3-) (DUKNOM)

-479.30

57.34

41.54

i

RuF Ruthenium(I) fluoride

70.90

19.89

10.12

i

RuOF2 Ruthenium(IV) oxide difluoride

-69.20

-1.07

-20.89

i

RuF3 Ruthenium(III) trifluoride

-91.70

-4.25

17.49

i

RuF6 Ru(III)F6 2T2g

0.00

0.00

0.00

llll

RuCl Ruthenium(I) chloride

98.20

-0.19

9.21

i

RuN4H12SClO2 RuN4SCl(+) (LUNXOH)

-11.20

16.60

-12.12

i

RuC15N3H30S6ClRu(IV)S6Cl (ETCCRU)

-56.40

-16.03

0.42

i

RuCl2O Ruthenium(IV) oxide dichloride

-11.00

6.61

-8.69

i

RuC3H2Cl2O4 Ru(CO)3Cl2(H2O) (OLUWUN)

-213.80

35.53

4.63

i

RuC7H8Cl2O4 Ru(CO)3Cl2O (ZUHBEJ)

-208.00

34.27

2.90

i

RuCl3 Ruthenium(III) trichloride

-3.80

-5.18

-0.66

i

RuC2N3H8Cl3O Ru(III)N3Cl3 (PIDMUK)

-98.80

37.42

20.37

i

RuC3Cl3O3 Ru(CO)3CL3 (DEYJOG)

-139.80

-9.98

-7.83

i

RuC4N2H6Cl4 RuCl4N2 (MAWFAR)

-18.80

-38.41

-36.46

i

RuC10N2H8Cl4 Ru(III)Cl4N2(-) (JAYSOR)

-94.10

11.34

17.76

i

RuC6N4H14Cl4 Ru(III)N2Cl4(-) (FUMWIT)

-92.50

-31.03

-26.36

i

RuCl6 Ru(IV)Cl6(2-) (YARREP)

-159.20

2.78

6.82

i

RuCl6 Ru(III)Cl6(3-) (YOJBUU01)

-65.70

43.14

18.69

i

RuBr Ruthenium(I) bromide

106.50

13.27

10.23

i

RuC7H5BrO2 Ru(Cp)(CO)2Br (BUPNOP)

-61.30

20.20

15.95

i

RuBr2O Ruthenium(IV) oxide dibromide

1.10

18.07

2.25

i

RuC12N2H8Br2O2RuN2(CO)2Br2 (TAWVOC)

-65.10

35.59

3.02

i

RuC2N3H8Br3O Ru(III)N3Br3 (PIDNAR)

-73.80

29.61

-13.17

i

Ru2 Ruthenium, dimer

247.30

2.04

-37.79

i

Ru2C8O8 Ru2(CO)8 dianion

-289.30

-26.56

-36.62

i

Rh Rhodium, cation

300.70

17.84

17.96

g

Rh Rhodium, atom

133.00

0.00

0.00

a

RhC6N6 Rhodium(III) hexacyanide

282.80

0.39

29.25

i

RhC6N6H24 Rh(III)N6(3+) (CRHENC)

632.40

25.96

-11.84

i

RhC12N6H18 Rh(III)N6(3+) (VENYAO)

773.30

-46.60

-47.38

i

RhC12N6H30 Rh(III)N6(3+) (HOHKEU)

649.80

2.89

-7.09

i

RhO Rhodium(II) oxide

121.00

19.70

22.34

i

RhC4O4 Rhodium tetracarbonyl, anion

-135.90

-29.61

-84.02

i

RhC5O5 Rhodium pentacarbonyl, cation

69.40

-18.88

0.47

i

RhH12O6 Rh(II)(H2O)6

130.60

-71.23

11.39

i

RhF Rhodium(I) fluoride

77.70

31.83

18.40

i

RhS Rhodium sulfide

128.70

-15.02

-34.96

i

RhC13N2H33S Rh(III)C3N2S (KIJSAX)

40.00

-17.10

-10.71

i

RhC3N9H15S3 Rh(III)N3S3(3+) (SCRHCL)

730.90

37.46

-7.19

i

RhCl Rhodium(i) chloride

105.70

2.28

6.59

i

RhC8H12Cl Rh(I)C8Cl (DBURHC10)

61.30

-5.60

23.74

i

RhC5N2H4ClO2 RhC2NCl (CAWZUV)

-25.60

22.57

24.03

i

RhC4N4H16Cl2 Rh(III)N4Cl2(+) (DEYMUP)

63.20

18.67

33.20

i

RhCl2O Rhodium(V) oxide dichloride, cation

276.00

1.75

-23.88

i

RhC6H18S3Cl3O3Rh(III)OS2Cl3 (DMSRHC10)

-149.90

-33.62

13.25

i

RhCl4 Rhodium(V) tetrachloride, cation

233.80

-15.60

-13.25

i

RhBr Rhodium(I) bromide

112.50

-10.79

-5.77

i

RhBr2O Rhodium(V) oxide dibromide, cation

273.00

43.63

-2.86

i

RhBr4 Rhodium(V) tetrabromide, cation

234.10

14.94

2.18

i

Rh2C8O8 Rh2(CO)8

-177.30

-44.52

-38.21

i

Rh2C4Cl2O4 Rh2Cl2C4 (FUZBEH01)

-111.90

17.50

20.99

i

Rh2C13H13BrO2 Rh2(Cp)2CO2Br (MLDRHB10)

47.70

42.80

-3.00

i

Rh2C12H20Br2 Rh2C12Br2 (RHBRAL)

94.20

4.44

-31.23

i

Pd Palladium, atom

90.00

-3.33

-5.16

e

PdC8H10 Pd(Cp)C3 (ALCPPD10)

69.50

-32.01

2.58

i

PdN4H12 Pd(II)(NH3)4

333.20

-333.20

8.08

i

PdC4N4 Pd(II)(CN)4(2-) (EATCPD)

117.30

-0.23

20.94

i

PdC8N4H12 Pd(II)N4(2+) (KUXSIF)

443.90

-40.97

-32.99

i

PdC12N4H8 Pd(II)(CN)2N2 (JARCEK)

144.20

23.58

15.09

i

PdN6H18 Pd(II)(NH3)6

303.30

6.54

1.21

i

PdC2H6O Methyl methoxy palladium(II)

17.98

12.49

5.13

i

PdH8O4 Palladium(II) tetraquo

183.93

10.19

16.22

i

PdC4O4 Pd(CO)4

-87.10

99.09

-2.78

i

PdC6H17O4 Pd(II)(Me2O)(OMe)(H2O)(Me2CO)

-26.40

-29.62

-19.38

i

PdC10N2H8O4 Pd(II)O4 (EWOSUE)

-33.30

29.78

15.76

i

PdC12N4H10O4 Pd(II)N4 (BZQXPD01)

55.50

0.14

7.41

i

PdC4N8H9O4 Pd(II)N4 (BETWEC)

42.90

-14.23

11.21

i

PdC4O8 Pd(II)(Ox)2(2-) (FOVMUY)

-359.10

15.79

7.41

i

PdC10N2H12O8 Palladium EDTA

-322.70

-19.58

-40.19

i

PdCH3F Methyl palladium fluoride

2.73

18.04

7.94

i

PdF2 Palladium(II) difluoride

-38.50

5.26

9.05

i

PdF4 Palladium(II) tetrafluoride

-156.68

-40.42

4.60

i

PdC4N4H6S4 Pd(II)S4 (LESSIL)

50.30

20.26

28.26

i

PdC10N4H20S4 Pd(II)S2N2 (BEWKAP)

73.50

-20.54

3.96

i

PdC4N6H8S4 Pd(II)S4 (DTHBPD10)

34.60

7.27

12.72

i

PdCH3Cl Methyl palladium chloride

23.17

-42.41

1.48

i

PdCl2 Palladium(II) dichloride

0.60

59.92

5.48

i

PdC8H12Cl2 Pd(II)Cl2C4 (CYOCPD02)

-18.90

16.18

-22.07

i

PdC4N2H6Cl2 Pd(II)N2Cl2 (FEQCOT)

10.40

-19.49

-15.02

i

PdC4N2H6Cl2 PdCl2(MeCN)2

-3.80

15.69

9.44

g

PdC4N2H12Cl2 Pd(II)N2Cl2 (AMBUPD)

-62.10

19.60

9.21

i

PdC11N2H10Cl2OPd(II)C2Cl2 (BATTIZ)

-60.10

12.98

-2.87

i

PdC36P2H30Cl2 cis-Pd(PPh3)2Cl2

122.10

-14.75

-0.59

g

PdC8H20S2Cl2 trans-Pd(Cl)2(SEt2)2

-102.50

20.06

4.12

g

PdCCl3O Pd(II)(CO)Cl3(-) (KATPEA)

-151.70

24.94

-3.12

i

PdCl4 Palladium(II) tetrachloride

-106.40

22.39

-11.14

i

PdCl4 Pd(II)Cl4(2-) (AVUKOR)

-119.70

29.32

2.14

i

PdC10N2H8Cl4 Pd(IV)N2Cl4 (BOKHAK)

3.50

2.33

-8.78

i

PdCl6 Pd(IV)Cl6(2-) (JIZLOT)

-149.90

-32.86

-24.21

i

PdBr2 Palladium(II) dibromide

5.56

15.46

5.32

i

PdC9N4H12Br2 PdC2Br2 (AMIPER)

50.20

17.16

1.85

i

PdCBr3O Pd(II)(CO)Br3(-) (KATPIE)

-133.10

15.60

2.00

i

PdBr4 Palladium(II) tetrabromide

-92.27

6.74

-3.00

i

PdBr4 Pd(II)Br4(2-) (FETHOB)

-98.90

8.74

3.63

i

Pd2C12H10O2 Pd2(Cp)2(CO)2

36.50

-14.79

11.69

i

Pd2C6H10Cl2 pi-Allyl palladium chloride dimer

4.40

38.57

-0.37

g

Ag Silver, cation

242.70

-10.42

-9.19

ggg

Ag Silver, atom

68.10

0.00

0.00

e

Ag Silver, anion

37.90

33.48

-63.30

g

AgH Silver hydride

67.00

-0.10

10.62

ggg

AgC2N2 Silver(I) dicyanide, anion

50.40

4.68

6.44

i

AgN4H12 Ag(I)(NH3)4

109.10

12.40

4.02

i

AgHO Silver(I) hydroxide

25.90

3.91

5.27

i

AgF Silver fluoride

2.00

26.92

-3.78

ggg

AgHS Silver(I) hydrogen sulfide

40.80

4.17

-0.61

i

AgCl Silver chloride

22.00

-3.13

0.09

ggg

AgBr Silver bromide

25.00

-18.38

7.38

ggg

Ag2 Silver, dimer

98.00

-68.98

2.34

e

Cd Cadmium, cation

234.10

5.31

-23.62

d

Cd Cadmium, atom

26.72

-5.88

-1.49

a

CdCH3 Methyl cadmium

49.90

-9.65

3.50

g

CdC2H6 Dimethyl cadmium, cation

223.20

10.08

-14.36

c

CdC2H6 Dimethyl cadmium

25.80

1.88

0.75

o

CdC4H10 Diethyl cadmium

25.50

0.80

-0.52

o

CdC8N2H22 Cd(II)N2C2 (LAJMOY)

15.80

-0.80

2.66

i

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

67.40

6.69

-1.67

i

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

118.90

-1.03

4.67

i

CdN6H18 Cd(II)(NH3)6

243.90

31.86

0.58

i

CdC6N6H24 Cd(II)(en)3

271.40

33.23

1.73

i

CdH2O2 Cd(II)(OH)2

-60.10

23.35

4.26

i

CdH12O6 Cd(II)(H2O)6

26.00

-10.90

7.05

i

CdC6N2H16O6 Cd(II)O4N2 (BUNVUB10)

-308.60

-42.68

-6.48

i

CdC10N2H12O8 Cd(II)(EDTA)(=)

-386.10

-5.98

-0.45

i

CdCH3F Methyl cadmium fluoride

-43.60

19.60

4.58

i

CdF4 Cd(II)F4(=)

-243.70

-0.78

0.00

i

CdSi4C12N2H36 Cd[N(SiMe3)2]2

-187.00

0.02

-1.02

g

CdC2H6S2 Cd(CH3S)2

-5.40

5.63

10.04

i

CdC6N6H16S2 Cd(II)N6 (CDENIC)

12.90

5.09

2.94

i

CdC3H9S3 [Cd(CH3S)3](-)

-71.20

-9.97

-5.17

i

CdCH3Cl Methyl cadmium chloride

-16.90

9.09

3.24

i

CdC10N2H10Cl2 Cd(II)N2Cl2 (CDPYCL)

-22.70

3.97

3.05

i

CdC2N4H8S2Cl2 Cd(II)S2Cl2 (CTURCD)

-77.80

2.66

3.19

i

CdC2N8H12S2Cl2Cd(II)S2N2Cl2 (TCHZCD)

34.40

-5.23

-12.03

i

CdCl4 Cd(II)Cl4(=)

-179.60

5.37

0.57

i

CdH10BrO5 Cd(II)Br.5(H2O)

-161.30

-44.46

-6.91

i

CdC2N4H8S2Br2 Cd(II)S2Br2 (PEKSUT)

-60.00

10.14

0.03

i

CdBr4 Cd(II)Br4(=)

-153.20

5.82

0.91

i

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

244.60

-8.81

-2.40

i

In Indium (+++)

1272.00

3.37

-0.87

c

In Indium, dication

624.00

-6.29

-6.39

c

In Indium, cation

187.30

9.86

5.24

c

In Indium, atom

58.00

-8.48

0.00

a

InH Indium hydride

51.50

11.14

4.38

nn

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

183.00

37.76

15.37

i

InC3H9 In(III)C3 (TRMEIN)

18.30

17.20

4.15

i

InC3H9 Trimethyl indium

40.80

-5.29

-18.34

o

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

-11.60

9.78

7.54

i

InN6H18 In(III)(NH3)6

557.20

4.23

-3.89

i

InO Indium oxide

34.60

-4.83

8.17

i

InHO Indium hydroxide

-18.90

-3.87

-12.18

c

InH3O3 Indium tri-hydroxide

-123.70

7.03

0.77

i

InH12O6 In(III)(H2O)6

382.70

-1.06

-2.28

i

InC15H21O6 In(III)O6 (ACACIN)

-309.60

14.14

-5.33

i

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

-153.10

15.96

-13.49

i

InC16N2H17O6 In(III)N2O6 (BPACIN)

-285.00

36.93

28.03

i

InC10N2H12O8 Indium(III)(EDTA)

-421.80

22.00

-5.49

i

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

-532.50

30.02

-4.88

i

InF Indium fluoride

-48.60

1.64

-2.81

nn

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

-183.50

4.26

2.41

i

InF3 Indium trifluoride

-177.50

2.57

0.11

i

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

-271.50

12.38

-12.72

i

InS Indium(II) sulfide

56.90

-20.37

-7.73

c

InCH3SF2 InF2(CH3S)

-134.00

5.53

10.82

i

InC2H6SF2 InF2(Me2S)(+)

51.40

-13.58

-7.97

i

InCl Indium chloride, cation

202.90

-6.80

-17.29

c

InCl Indium chloride

-18.00

6.91

-0.66

nn

InC10N2H22S2ClIn(III)S2N2Cl (TUPBAH)

-90.10

-3.24

-13.00

i

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

-127.40

10.02

1.96

i

InC17N2H15Cl2OIn(III)Cl2O2N2 (CAKCAS)

-121.10

15.11

19.14

i

InCl3 Indium trichloride

-89.40

23.06

6.76

c

InCl6 In(III)Cl6(3-) (FUVCAA)

-149.50

-16.46

-26.50

i

InSe Indium selenide

56.00

2.19

0.04

cccc

InBr Indium bromide

-13.60

10.57

5.70

nn

InC2H6Br2 In(III)C2Br2(-) (MASMBI)

-110.00

9.96

-1.47

i

InBr3 Indium tribromide

-67.40

22.19

10.12

c

InC6N2H14SBr3 In(III)CBr3 (PETNUX)

-63.50

5.08

-8.40

i

InBr3Cl In(((I)ClBr3(-) (BUPNAB)

-191.10

5.81

-5.89

i

In2 Indium, dimer

91.00

-1.05

-9.42

c

In2C8N2H24 In(III)C2N2 (AMDMIN)

4.40

-5.33

-3.14

i

In2F6 Indium trifluoride, dimer

-399.80

-6.93

9.14

i

In2S Indium(I) sulfide

15.10

0.34

13.34

c

In2Cl3 Diindium trichloride

-103.60

4.01

-11.87

c

In2Cl6 Indium trichloride, dimer

-203.50

23.70

4.30

i

In2Br6 Indium tribromide, dimer

-157.80

25.03

3.07

i

Sn Tin, cation

241.50

-37.40

-4.74

d

Sn Tin, atom

72.20

0.00

0.00

a

SnH Tin hydride

49.00

13.34

19.08

bbbbb

SnH4 Tin tetrahydride (stannane)

38.90

5.71

4.07

c

SnC2H8 Dimethylstannane

21.00

-4.01

0.78

c

SnC3H10 Trimethyltin hydride

5.00

1.54

3.88

c

SnC4H12 Diethyltin dihydride

11.00

3.71

2.18

c

SnC4H12 Tetramethyltin

-4.50

2.56

-1.25

c

SnC5H14 Ethyltrimethyltin

-7.00

3.51

-2.32

gg

SnC6H16 Propyltrimethyltin

-11.20

2.77

-3.28

gg

SnC7H18 t-Butyltrimethyltin

-16.00

6.78

-5.39

gg

SnC8H20 Tetraethyltin

-10.90

2.43

-9.52

c

SnC9H14 Phenyltrimethylstannane

26.70

5.70

1.39

gg

SnC24H20 Tetraphenyltin

114.39

18.77

14.78

o

SnC26H20 Triphenyl phenylethynyl tin

176.10

3.00

5.95

g

SnC5NH15 Dimethylaminetrimethyltin

-4.30

10.85

-0.24

ssss

SnC10NH25 Sn(Et)3(NEt2)

-37.50

24.68

8.72

g

SnC12N4H20 Sn(IV)N4C (WAYYOK)

74.30

1.57

-10.23

i

SnC22N4H22 Sn(II)N4 (VURFUJ)

115.40

-25.21

-19.00

i

SnC6N6H24 Sn(IV)(En)3

995.10

10.26

22.18

i

SnO Tin oxide

3.61

14.35

-7.69

c

SnC4H12O4 Tin tetramethoxide

-162.40

2.57

-5.26

i

SnC12H20O4 Sn(IV)O4C2 (ACDMSN)

-193.60

5.00

-12.62

i

SnH9O6 Sn(IV)(H2O)3(OH)3

-150.40

-24.73

-13.00

i

SnH10O6 Sn(IV)(H2O)4(OH)2

93.10

-27.30

-11.17

i

SnH12O6 Sn(IV)(H2O)6

907.20

-59.94

-22.40

i

SnC8H12O8 Sn(IV)O8 (ACETSN01)

-424.10

45.35

32.15

i

SnF Tin fluoride

-9.00

-25.02

-7.37

bbbbb

SnC10N4H26F Sn(IV)N4CF(+) (ROCVAG)

51.40

27.69

-0.43

i

SnF2 Tin difluoride

-116.00

17.35

2.44

bbbbb

SnC2H6F2 Dimethyltin difluoride

-139.50

8.75

0.82

i

SnF4 Tetrafluorostannane

-243.60

10.36

-7.01

i

SnF6 Sn(IV)F6(2-) (JOZXIF)

-436.40

38.56

2.70

i

SnS Tin sulfide

28.50

14.96

5.53

c

SnC4H12S Sn(CH3S)(Me3)

-16.10

-0.64

-1.50

i

SnC6H12S4O2 Sn(IV)S2C2 (ACELID)

-73.90

15.85

2.49

i

SnCl Tin chloride

16.00

-17.12

-2.98

bbbbb

SnC3H9Cl Trimethyltin chloride

-46.40

10.47

7.45

ssss

SnC6H15Cl Triethyltin chloride

-46.20

5.06

-4.26

gg

SnC14H12S4Cl Sn(IV)S4Cl(-) (BTHSNA10)

-73.90

-33.02

-26.66

i

SnCl2 Tin dichloride

-56.40

25.01

11.57

bbbbb

SnC2H6Cl2 Dimethyltin dichloride

-71.00

7.28

4.29

ccccc

SnC3H9Cl2 Sn(IV)Cl2C3(-) (BEPFIL)

-125.90

3.39

0.43

i

SnC22N4H22Cl2 Sn(IV)N4Cl2 (WATTIU)

45.10

-26.57

-10.97

i

SnC12H12Cl2O Sn(IV)C2Cl2O (ADIDUM)

-54.70

-1.07

-5.20

i

SnC8H14Cl2O4 Sn(IV)O2C2Cl2 (BCMESN)

-255.90

18.09

4.76

i

SnC10H14Cl2O4 Sn(IV)O4Cl2 (ACCLTI)

-258.50

-6.69

-3.00

i

SnCN2H4SCl2 Sn(II)SCl2 (CAPWEV)

-64.10

-0.70

-1.25