Errors in I.P. (eV)

Empirical Chemical Name

Expt.

PM7

PM6

RM1

PM3

AM1

MNDOD

MNDO

Ref.

H2 Hydrogen

15.40

-0.37

-0.36

-0.37

0.71

-0.48

0.35

0.35

1

B4H10 Tetraborane(10)

11.50

-0.46

-0.32

-

0.52

-

1.00

1.00

3

B5H9 Pentaborane(9)

10.52

-0.07

-0.63

-

1.37

-

0.94

0.94

3

B5H11 Pentaborane(11)

10.70

-0.16

-0.29

-

0.87

-

1.32

1.32

1

B6H10 Hexaborane(10)

9.40

0.44

0.00

-

2.05

-

1.54

1.54

1

B10H14 Decaborane(14)

9.88

0.67

0.34

-

1.98

-

1.41

1.41

1

CH4 Methane

13.60

0.13

0.08

-0.38

0.04

-0.29

0.27

0.27

4

C2H2 Acetylene

11.40

0.22

0.19

-0.03

0.21

0.10

-0.39

-0.39

1

C2H4 Ethylene

10.51

0.24

0.17

-0.13

0.13

0.04

-0.33

-0.33

1

C2H6 Ethane

12.00

-0.03

-0.08

-0.34

-0.02

-0.23

0.70

0.70

1

BeC2H6 Dimethylberyllium

10.67

0.78

0.26

-

0.47

-0.57

0.10

0.10

5

C3 Carbon, trimer

11.10

-0.17

-0.39

0.07

0.65

0.23

-0.06

-0.06

1

C3H4 Allene

10.07

0.33

0.30

-0.08

0.11

0.07

-0.05

-0.05

1

C3H4 Cyclopropene

9.86

0.31

0.22

-0.16

0.01

-0.04

0.03

0.03

6

C3H4 Propyne

10.37

0.39

0.36

0.29

0.53

0.37

0.35

0.35

4

C3H6 Cyclopropane

11.00

0.59

0.41

0.30

0.78

0.48

0.43

0.43

4

C3H6 Propene

9.88

0.24

0.16

-0.03

0.23

0.11

0.08

0.08

7

C3H8 Propane

11.50

-0.11

-0.16

-0.31

0.01

-0.18

0.83

0.83

8

C4H2 Diacetylene

10.17

0.36

0.41

0.16

0.30

0.20

-0.19

-0.19

1

C4H4 CH2=C=C=CH2

9.10

0.55

0.52

0.10

0.24

0.24

-0.09

-0.09

1

C4H6 1,2-Butadiene

9.15

0.64

0.57

0.38

0.57

0.52

0.69

0.69

1

C4H6 1,3-Butadiene

9.08

0.53

0.50

0.16

0.39

0.25

0.06

0.06

4

C4H6 1-Butyne

10.20

0.43

0.42

0.34

0.57

0.43

0.48

0.48

1

C4H6 2-Butyne

9.60

0.45

0.42

0.52

0.74

0.57

0.87

0.87

1

C4H6 Cyclobutene

9.43

0.50

0.38

0.14

0.39

0.29

0.34

0.34

1

C4H8 1-Butene

9.70

0.33

0.27

0.08

0.33

0.23

0.24

0.24

1

C4H8 Cyclobutane

10.70

0.37

0.32

0.05

0.32

0.29

1.10

1.10

1

C4H10 Isobutane

11.40

-0.12

-0.19

-0.15

0.19

-0.11

0.72

0.72

8

C4H10 n-Butane, trans

11.20

-0.03

-0.07

-0.17

0.15

-0.03

1.01

1.01

1

BeC4H10 Diethylberyllium

9.46

0.84

0.59

-

0.88

0.12

0.96

0.96

5

C5H6 Cyclopentadiene

8.57

0.74

0.63

0.42

0.66

0.51

0.47

0.47

1

C5H8 Cyclopentene

9.18

0.32

0.25

0.12

0.35

0.26

0.54

0.54

1

C5H10 Cyclopentane

10.50

0.52

0.51

0.31

0.58

0.47

1.56

1.56

1

C5H12 n-Pentane

10.30

0.78

0.74

0.67

0.99

0.81

1.85

1.85

1

C5H12 Neopentane

11.30

0.08

0.04

0.24

0.76

0.23

0.82

0.82

8

BeC5H6 Cyclopentadienylberyllium hydride

9.64

0.25

-0.06

-

-0.57

-0.12

0.23

0.23

9

C6H6 Benzene

9.25

0.57

0.39

0.18

0.50

0.40

0.14

0.14

1

C6H10 Cyclohexene

10.30

-0.81

-0.90

-0.94

-0.71

-0.81

-0.55

-0.55

1

C6H12 Cyclohexane

10.30

0.51

0.48

0.57

0.99

0.64

1.44

1.44

1

C7H8 Cycloheptatriene

8.50

0.51

0.39

0.37

0.46

0.25

0.22

0.22

1

C7H8 Toluene

8.82

0.61

0.42

0.32

0.62

0.51

0.46

0.46

4

C8H10 Ethylbenzene

8.80

0.65

0.47

0.39

0.72

0.58

0.48

0.48

1

C8H14 Bicyclo(2.2.2)-octane

9.45

0.93

0.89

1.07

1.49

1.11

1.95

1.95

1

C10H8 Naphthalene

8.15

0.80

0.73

0.45

0.69

0.56

0.42

0.42

1

C10H16 Adamantane

9.60

0.60

0.57

0.80

1.25

0.83

1.67

1.67

1

C14H10 Anthracene

8.16

0.23

0.21

-0.12

0.09

-0.04

-0.11

-0.11

1

NH3 Ammonia

10.85

-0.70

-0.75

-1.02

-1.16

-0.44

0.34

0.34

4

CNH Hydrogen cyanide

13.60

0.20

-0.47

0.06

-1.00

0.08

-0.19

-0.19

4

CNH5 Methylamine

9.60

-0.12

-0.18

-0.26

-0.20

0.16

0.96

0.96

1

C2NH3 Acetonitrile

12.21

0.56

0.56

0.52

0.12

0.25

0.58

0.58

1

C2NH3 Methyl isocyanide

11.32

0.28

0.17

0.55

0.38

0.66

0.92

0.92

1

C2NH5 Ethyleneimine (Azirane)

9.90

0.27

0.07

0.17

0.02

0.42

0.78

0.78

1

C2NH7 Dimethylamine

8.93

0.15

0.03

0.24

0.29

0.47

1.12

1.12

10

C2NH7 Ethylamine

9.50

0.02

-0.04

-0.02

0.00

0.39

1.00

1.00

1

C3NH CH.C.CN

11.75

0.20

0.24

0.04

-0.17

-0.10

-0.40

-0.40

1

C3NH3 Acrylonitrile

10.91

0.37

0.34

0.00

-0.03

-0.05

-0.30

-0.30

1

C3NH5 Ethyl cyanide

11.90

0.38

0.40

0.18

0.11

0.09

0.69

0.69

1

C3NH9 Trimethylamine

8.54

0.28

0.12

0.60

0.53

0.58

1.05

1.05

10

C4NH5 Pyrrole

8.21

0.81

0.69

0.36

0.72

0.45

0.35

0.35

1

C5NH5 Pyridine

9.67

0.57

0.43

0.14

0.43

0.26

0.02

0.02

1

C6NH7 Aniline

7.70

0.62

0.52

0.37

0.37

0.51

0.51

0.51

1

C7NH5 Phenyl cyanide

9.70

0.63

0.48

0.24

0.40

0.32

0.11

0.11

1

N2 Nitrogen

15.60

-1.94

-2.74

-2.29

-1.80

-1.28

-0.73

-0.73

1

CN2H2 Diazomethane

9.00

0.54

0.53

0.03

0.22

-0.18

-0.33

-0.33

1

CN2H6 Methylhydrazine

9.30

-0.55

-0.72

-0.69

-0.37

-0.35

0.36

0.36

1

C2N2 Cyanogen

13.36

0.43

0.22

0.51

-0.49

-0.05

-0.16

-0.16

1

CN3H3 Methyl Azide

9.81

0.11

0.13

0.08

0.15

-0.22

0.11

0.11

1

H2O Water

12.62

-0.51

-0.71

-0.36

-0.30

-0.16

-0.43

-0.43

4

Li2O Lithium oxide (Li2O)

6.20

1.61

1.85

-

3.00

1.55

2.90

3.01

1

CO Carbon monoxide

14.01

-1.68

-1.99

-0.99

-0.98

-0.70

-0.58

-0.58

1

CH2O Formaldehyde

10.10

0.25

0.10

0.46

0.53

0.68

0.94

0.94

1

CH4O Methanol

10.96

-0.23

-0.43

0.00

0.17

0.17

0.46

0.46

1

BCH3O BH3CO

11.92

-0.29

-0.18

-

0.22

-

0.68

0.68

11

C2H2O Ketene

9.64

0.25

0.22

-0.16

-0.18

-0.04

-0.35

-0.35

1

C2H4O Acetaldehyde

10.21

0.09

0.03

0.36

0.50

0.51

0.67

0.67

1

C2H4O Ethylene oxide

10.57

-0.02

-0.30

0.49

0.77

0.76

0.92

0.92

4

C2H6O Dimethyl ether

10.04

-0.09

-0.28

0.41

0.65

0.57

1.00

1.00

1

C2H6O Ethanol

10.60

-0.07

-0.21

0.09

0.30

0.27

0.70

0.70

1

C3H4O Acrolein

10.11

0.16

0.08

0.41

0.57

0.58

0.53

0.53

1

C3H6O Acetone

9.72

0.52

0.54

0.85

1.05

0.95

1.03

1.03

1

C3H6O Propanal

10.00

0.19

0.10

0.44

0.62

0.59

0.82

0.82

1

C4H4O Furan

8.88

0.67

0.66

0.34

0.50

0.44

0.26

0.26

1

C4H8O Butanal

9.83

0.35

0.27

0.61

0.80

0.76

0.97

0.97

1

C4H10O Diethyl ether

9.60

0.13

-0.01

0.61

0.88

0.79

1.31

1.31

1

C7H6O Benzaldehyde

9.70

0.47

0.36

0.07

0.35

0.30

0.04

0.04

1

C7H8O Anisole

8.40

0.57

0.43

0.43

0.71

0.61

0.44

0.44

1

CNHO Hydrogen isocyanate

11.60

-0.41

-0.37

-0.37

-1.01

-0.36

-0.50

-0.50

1

CO2 Carbon dioxide

13.78

-1.02

-0.79

-0.87

-1.04

-0.57

-0.99

-0.99

4

CH2O2 Formic acid

11.51

0.02

0.07

0.14

0.05

0.31

0.23

0.23

1

C2H2O2 trans Glyoxal

10.59

-0.32

-0.50

-0.15

-0.02

0.07

0.16

0.16

1

C2H4O2 Acetic acid

10.80

0.51

0.62

0.68

0.64

0.83

0.77

0.77

1

C2H4O2 Methyl formate

11.02

0.11

0.17

0.36

0.33

0.55

0.59

0.59

12

C2H6O2 Dimethyl peroxide

10.60

-1.24

-1.60

-0.47

0.18

-0.36

-0.03

-0.03

1

C3O2 Carbon suboxide

10.60

0.08

0.19

-0.21

-0.38

-0.10

-0.53

-0.53

1

C3H4O2 beta-Propiolactone

10.60

0.44

0.59

0.63

0.69

0.77

0.80

0.80

1

C3H6O2 Methyl acetate

10.60

0.35

0.47

0.65

0.67

0.81

0.86

0.86

1

C3H6O2 Propionic acid

10.50

0.68

0.77

0.86

0.85

1.00

1.02

1.02

1

C5H8O2 Acetylacetone

9.15

1.20

1.26

1.45

1.68

1.54

1.62

1.62

1

C7H6O2 Benzoic acid

9.80

0.46

0.39

0.06

0.33

0.28

-0.04

-0.04

1

CNH3O2 Methyl nitrite

11.00

-0.58

-0.85

-0.05

-0.36

0.19

0.41

0.41

1

CNH3O2 Nitromethane

11.30

-0.06

0.12

0.42

0.88

0.68

0.24

0.24

1

C3NH7O2 Alanine

8.90

1.07

1.13

1.03

0.98

1.47

1.92

1.92

1

C6NH5O2 Nitrobenzene

9.90

0.83

0.72

0.42

0.70

0.66

0.41

0.41

1

O3 Ozone

12.75

-0.11

-1.22

-0.19

-0.06

0.35

-0.04

-0.04

5

C4H2O3 Maleic anhydride

10.84

0.70

0.84

1.04

0.87

1.18

0.86

0.86

1

C7H6O3 o-Salicylic acid

9.80

-0.19

-0.21

-0.55

-0.34

-0.33

-0.53

-0.53

1

C2H2O4 Oxalic acid

11.20

0.05

0.11

0.37

0.40

0.57

0.47

0.47

1

N2O4 Dinitrogen tetroxide

11.40

-0.19

-0.22

-0.25

0.21

-0.18

0.65

0.65

1

N2O5 Dinitrogen pentoxide

12.30

0.04

0.30

0.92

0.08

1.32

0.88

0.88

1

HF Hydrogen fluoride

16.06

-0.26

-0.24

-0.44

0.08

-1.97

-1.24

-1.24

13

LiF Lithium fluoride

11.30

0.09

1.10

-

1.86

-0.67

0.33

0.66

14

CH3F Fluoromethane

13.31

-0.14

-0.04

-0.79

-0.39

-1.21

-0.26

-0.26

15

C2HF Fluoroacetylene

11.30

0.34

0.29

0.04

0.26

-0.15

-0.24

-0.24

1

C2H3F Fluoroethylene

10.58

0.26

0.23

-0.29

0.02

-0.34

-0.41

-0.41

1

C2H5F Fluoroethane

12.43

-0.32

-0.26

-0.71

-0.36

-0.86

0.18

0.18

1

C3H7F 2-Fluoropropane

11.08

0.86

0.88

0.65

1.03

0.44

1.26

1.26

1

C6H5F Fluorobenzene

9.19

0.75

0.59

0.27

0.62

0.36

0.28

0.28

1

NOF Nitrosyl fluoride

12.94

-1.13

-1.53

-0.44

-1.39

-0.42

-0.01

-0.01

16

C7H5O2F p-Fluorobenzoic acid

9.90

0.44

0.38

-0.04

0.27

0.05

-0.07

-0.07

1

NO2F Fluorine nitrite

13.51

-0.77

-0.67

-0.40

-0.14

-0.12

-0.52

-0.52

16

BeF2 Beryllium difluoride

14.50

0.70

0.38

-

1.10

-1.34

-0.06

-0.06

1

CH2F2 Difluoromethane

13.17

0.02

0.19

-0.68

-0.31

-1.14

-0.08

-0.08

15

C2F2 Difluoroacetylene

11.20

0.44

0.34

0.16

0.34

-0.27

-0.03

-0.03

1

C2H2F2 gem-Difluoroethylene

10.72

0.08

0.07

-0.55

-0.19

-0.73

-0.54

-0.54

1

C2H4F2 1,1-Difluoroethane

12.80

0.05

0.15

-0.39

0.02

-0.87

-0.07

-0.07

1

N2F2 trans-Difluorodiazene

13.40

-1.26

-1.87

-1.24

-1.49

-1.15

-0.40

-0.40

17

OF2 Difluorine oxide

13.26

-1.39

-2.06

-0.15

0.21

-0.36

0.26

0.26

17

BF3 Boron trifluoride

15.70

-0.83

-0.44

-

1.54

-

0.53

0.53

1

CHF3 Trifluoromethane

14.80

-0.34

-0.27

-0.57

-0.44

-1.48

-0.22

-0.22

1

C2HF3 Trifluoroethylene

10.54

0.44

0.41

-0.15

0.14

-0.45

-0.08

-0.08

1

C2H3F3 1,1,1-Trifluoroethane

13.80

0.27

0.32

0.14

0.58

-0.68

0.21

0.21

1

C7H5F3 Trifluoromethylbenzene

9.68

0.78

0.62

0.41

0.66

0.57

0.39

0.39

1

NF3 Nitrogen trifluoride

13.73

-0.33

-0.91

-0.16

-1.49

-0.55

0.20

0.20

1

C2HO2F3 Trifluoroacetic acid

12.00

0.21

0.27

0.55

0.47

0.49

0.73

0.73

1

CF4 Carbon tetrafluoride

16.23

-0.14

-0.19

0.65

0.56

-0.91

0.58

0.58

1

C2F4 Tetrafluoroethylene

10.50

0.59

0.51

0.09

0.31

-0.31

0.24

0.24

1

N2F4 Tetrafluorohydrazine

12.00

0.82

0.08

0.54

-0.03

0.47

1.19

1.19

1

C6HF5 Pentafluorobenzene

9.75

0.99

0.83

0.53

0.80

0.32

0.65

0.65

1

C2F6 Hexafluoroethane

14.60

-0.34

-0.24

-0.36

-0.12

-1.36

-0.10

-0.10

1

C6F6 Hexafluorobenzene

10.90

0.14

-0.02

-0.25

-0.05

-0.53

-0.13

-0.13

1

C3OF6 Perfluoroacetone

12.10

0.07

-0.04

0.54

0.61

0.24

0.90

0.90

1

NaBO2 NaBO2

9.20

0.50

0.40

-

0.20

-

0.55

0.44

14

MgC10H10 Dicyclopentadienyl magnesium

11.00

-2.20

-2.39

-

-2.64

-2.67

-2.22

-2.79

1

MgF2 Magnesium difluoride

13.30

0.06

-0.47

-

0.58

-1.31

0.36

-0.55

14

AlC3H9 Trimethylaluminum

9.76

0.34

0.55

-

0.36

0.56

0.82

0.92

18

SiC2H6 Vinylsilane

10.40

0.31

0.08

-

-0.39

0.00

0.35

-0.17

1

SiC2H8 Dimethylsilane

11.20

0.31

-0.57

-

-0.55

-0.03

0.76

0.27

1

SiC2H8 Ethylsilane

10.18

0.75

0.17

-

0.45

0.89

1.66

0.96

14

SiC3H10 Trimethylsilane

10.70

0.53

-0.44

-

-0.20

0.24

1.04

0.70

1

SiC4H12 Tetramethylsilane

9.80

1.18

0.13

-

0.62

1.12

1.74

1.54

1

SiH2F2 Difluorosilane

12.85

0.29

-1.29

-

-2.03

-1.23

1.23

-0.63

19

SiF4 Silicon tetrafluoride

15.81

-0.10

-0.46

-

-0.62

-1.09

0.84

0.02

20

Si2C6NH19 Hexamethyldisilazane

8.66

0.06

0.48

-

-0.32

0.83

1.94

1.03

21

PH3 Phosphine

9.98

1.21

-0.25

0.01

-1.31

0.44

-0.51

1.36

22

CPH Methinophosphine

10.79

1.81

0.33

-0.10

-0.05

0.43

-0.31

0.44

1

CPH5 Methylphosphine

9.72

0.55

-0.41

-0.23

-1.06

0.10

-0.59

1.07

1

C2PH7 Dimethylphosphine

9.10

0.44

-0.16

-0.01

-0.43

0.21

-0.35

1.14

1

C3PH9 Trimethylphosphine

8.60

0.41

0.06

0.26

0.22

0.33

-0.13

1.27

14

C3PH9O3 Trimethyl phosphite

9.00

0.34

0.61

0.44

0.55

1.01

-0.26

1.52

1

PF3 Phosphorus trifluoride

9.71

1.74

1.79

0.66

0.99

0.73

0.97

3.42

22

POF3 Phosphorus oxyfluoride

12.77

-1.14

0.28

-0.21

-0.72

-0.04

1.99

0.40

1

H2S Hydrogen sulfide (H2S)

10.43

-1.06

-0.99

-0.63

-0.80

-0.94

-1.30

-0.43

14

CS Carbon sulfide

11.30

-0.59

-0.70

-0.33

-0.70

-0.88

-0.48

-0.21

1

CH2S Thioformaldehyde

9.34

-0.57

-0.45

-0.32

-0.28

-0.67

-0.53

0.12

23

CH4S Thiomethanol

9.44

-0.58

-0.52

-0.15

-0.23

-0.51

-0.50

0.33

14

C2H2S Thioketene, H2CCS

8.89

-0.11

0.05

-0.22

-0.08

-0.50

-0.61

-0.09

24

C2H4S Thiirane

8.87

0.06

0.15

0.37

0.36

0.00

0.04

0.79

14

C2H6S Dimethyl thioether

8.65

-0.23

-0.19

0.21

0.23

-0.17

0.13

0.93

14

C2H6S Thioethanol

9.21

-0.37

-0.31

0.05

-0.02

-0.30

-0.30

0.52

25

C3H6S Thietane

8.65

-0.06

0.02

0.27

0.30

-0.06

0.11

0.88

26

C3H8S 1-Propanthiol

9.19

-0.34

-0.27

0.08

0.00

-0.29

-0.29

0.54

1

C3H8S Isopropanthiol

9.14

-0.32

-0.24

0.13

0.09

-0.23

-0.26

0.57

1

C4H4S Thiophene

8.95

0.09

0.10

0.17

0.59

0.27

-0.04

0.55

14

C4H8S Tetrahydrothiophene

8.60

-0.21

-0.14

0.18

0.19

-0.22

0.08

0.85

1

C4H10S Butanethiol

9.15

-0.31

-0.24

0.12

0.04

-0.25

-0.25

0.58

1

C6H6S Thiophenol

8.47

0.21

0.24

0.24

0.31

-0.04

-0.13

0.36

26

NS Sulfur nitride

8.87

0.09

1.72

0.28

0.69

0.13

-0.09

0.64

1

CNHS Hydrogen isothiocyanate

9.94

-0.72

-0.62

-0.62

-0.56

-0.47

-0.74

-0.23

1

C2NH3S Methyl isothiocyanate

9.37

-0.49

-0.37

-0.27

-0.20

-0.22

-0.34

0.09

1

C2NH3S Methyl thiocyanate

9.96

-0.59

-0.49

-0.34

-0.30

-0.75

-0.66

0.30

1

CSO Carbon oxysulfide

11.20

-1.01

-0.81

-0.73

-0.49

-0.43

-1.19

-0.69

1

C2H4SO Thiolacetic acid

9.70

-0.02

0.16

0.43

0.35

0.32

-0.04

0.83

1

C2H6SO Dimethyl sulfoxide

9.01

-0.39

-0.65

0.08

0.35

0.52

0.14

0.79

1

SO2 Sulfur dioxide

12.30

-2.22

-2.50

-2.02

-1.75

-1.81

-1.63

-0.44

14

SO3 Sulfur trioxide

11.00

1.21

1.23

2.91

1.91

3.26

2.84

2.16

14

SF Sulfur fluoride

10.00

-0.52

-0.22

-0.05

0.20

-0.37

-0.49

0.38

1

SF2 Sulfur difluoride

10.20

-0.87

-0.68

-0.43

-0.38

-1.21

-0.69

0.54

1

CSF2 Thiocarbonyl difluoride

10.46

-0.43

-0.33

-0.13

-0.09

-0.46

-0.57

0.15

1

SOF2 Thionyl fluoride

12.58

-2.14

-2.29

-1.84

-1.55

-1.79

-1.57

-0.13

1

SO2F2 Sulfuryl fluoride

13.04

-0.26

-0.08

1.08

0.06

1.38

1.40

0.71

1

SF4 Sulfur tetrafluoride

12.05

-1.71

-1.67

-2.04

-1.95

-1.81

-1.44

0.94

1

SF6 Sulfur hexafluoride

15.70

0.04

0.12

2.25

0.69

0.46

2.15

0.68

1

PS Phosphorus sulfide

9.00

-0.77

0.77

-0.09

-0.62

0.14

-0.91

0.04

1

H2S2 Hydrogen disulfide

10.01

-0.62

-0.47

-0.28

-0.12

-0.41

-0.55

0.22

27

CS2 Carbon disulfide

10.08

-0.98

-0.72

-0.80

-0.25

-0.70

-1.24

-0.42

14

C2H6S2 2,3-Dithiabutane

8.71

0.08

0.17

0.71

0.66

0.38

0.43

1.08

14

C2H6S2 Ethanedithiol-1,2

9.30

-0.27

-0.17

0.14

0.02

-0.29

-0.26

0.54

26

C2N2S2 S2(CN)2

11.05

-0.78

-0.64

-0.27

-0.48

-0.70

-0.88

0.18

1

S2F2 FSSF

10.68

-1.03

-0.75

-0.20

-0.19

-0.76

-0.47

0.49

1

C3H4S3 1,3-Dithiolan-2-thione

8.40

0.34

0.45

0.50

0.85

0.44

0.25

1.05

1

S8 S8

9.04

-0.15

-0.07

0.91

0.04

0.26

0.45

1.51

14

HCl Hydrogen chloride

12.75

-1.02

-1.16

-0.72

-1.69

-0.42

-1.41

0.25

13

LiCl Lithium chloride

9.57

0.26

0.36

-

0.11

0.35

1.85

1.41

1

CH3Cl Methyl chloride

11.30

-0.35

-0.60

-0.22

-0.82

0.04

-0.38

0.94

1

C7H5ClO Benzoyl chloride

9.90

0.68

0.54

0.27

0.39

0.34

0.11

0.12

1

NClO Nitrosyl chloride

10.90

0.12

-0.30

0.49

-0.31

0.65

0.53

1.06

1

NClO2 Nitryl chloride

11.40

0.47

0.58

1.01

1.02

1.54

0.91

1.61

1

ClF Chlorine fluoride

12.02

-0.29

-0.52

-0.18

-0.89

0.37

-0.53

1.35

28

BeClF Beryllium chloride fluoride

13.00

-1.18

-1.07

-

-1.56

-0.43

-1.23

0.06

1

CH2ClF Fluorochloromethane

11.74

-0.43

-0.61

-0.37

-0.89

-0.16

-0.45

0.80

1

CHClF2 Difluorochloromethane

12.60

-0.76

-0.89

-0.65

-1.24

-0.31

-0.76

0.63

1

CClF3 Trifluorochloromethane

10.30

2.13

2.03

2.46

1.58

2.94

2.14

3.83

1

SClO2F SO2ClF

12.61

-0.18

-0.18

0.68

-0.17

0.85

0.98

0.86

1

Li2Cl2 Lithium chloride, dimer

10.20

0.31

0.54

-

-0.42

0.20

1.92

1.24

1

BeCl2 Beryllium dichloride

12.50

-0.60

-0.91

-

-0.97

-0.14

-1.19

0.38

1

CH2Cl2 Dichloromethane

11.30

-0.08

-0.38

0.04

-0.72

0.09

-0.18

1.19

1

CCl2O Carbonyl chloride

11.84

0.10

-0.09

0.11

-0.61

0.53

-0.02

0.86

1

CHCl2F Fluorodichloromethane

12.00

-0.27

-0.63

-0.36

-1.01

0.03

-0.36

0.96

1

CCl2F2 Difluorodichloromethane

12.30

-0.21

-0.56

-0.23

-0.97

0.21

-0.26

1.06

1

MgCl2 Magnesium dichloride

10.50

0.87

0.81

-

0.47

1.10

1.17

1.63

1

SiH2Cl2 Dichlorosilane

11.70

0.06

-0.67

-

-1.43

-0.14

0.46

0.82

19

SiC2H6Cl2 Dichlorodimethylsilane

10.79

0.39

-0.25

-

-0.52

0.70

0.73

1.42

1

SCl2 Sulfur dichloride

9.70

0.04

-0.11

0.40

-0.10

-0.35

-0.19

1.00

1

SCl2O Thionyl chloride

11.10

-0.49

-0.70

0.26

-0.45

0.10

-0.24

1.25

1

SCl2O2 Sulfuryl chloride

12.40

0.05

-0.03

0.81

-0.08

1.04

0.99

1.09

1

S2Cl2 ClSSCl

9.40

0.52

0.44

1.15

0.56

0.58

0.57

1.66

1

BCl3 Boron trichloride

11.62

0.20

-0.11

-

-1.23

-

-0.31

1.48

1

CCl3 Trichloromethyl

8.28

1.25

0.89

1.27

0.59

1.23

0.86

2.05

1

CHCl3 Chloroform

11.48

0.14

-0.19

0.07

-0.64

0.29

-0.02

1.43

1

B3N3H3Cl3 B3N3Cl3H3

10.55

0.06

0.16

-

-0.88

-

0.27

1.04

29

CCl3F Fluorotrichloromethane

11.90

0.15

-0.29

0.03

-0.74

0.55

0.00

1.39

1

AlCl3 Aluminum trichloride

12.01

-0.99

-0.53

-

-0.61

0.48

-0.42

1.07

1

PCl3 Phosphorus trichloride

10.50

-0.25

0.05

0.06

-0.08

0.13

-0.45

1.67

1

PCl3O Phosphorus oxychloride

11.85

-1.02

0.33

1.36

0.44

1.27

0.75

0.93

1

LiAlCl4 LiAlCl4

10.50

0.38

0.77

-

0.25

1.03

-0.31

1.78

1

SiCl4 Silicon tetrachloride

11.79

0.20

-0.22

-

-0.56

1.19

0.21

2.03

30

PCl5 Phosphorus pentachloride

10.80

-0.14

0.75

1.67

1.06

1.90

1.25

1.49

1

C2Cl6 Hexachloroethane

11.20

0.67

0.19

0.35

-0.36

0.98

0.38

1.88

1

KBO2 KBO2

8.62

0.89

0.61

-

0.29

-

-

-0.17

1

KCl Potassium chloride

8.44

0.82

-0.08

-

0.03

0.36

-

0.25

1

TiCl4 Titanium tetrachloride

11.70

-0.29

0.09

-

-

-

-

-

1

ZnC2H6 Dimethyl zinc

9.40

-0.69

0.12

-

0.88

0.34

0.67

1.14

1

ZnC4H10 Diethyl zinc

8.60

-0.33

0.36

-

0.85

0.55

1.17

1.60

1

ZnCl2 Zinc dichloride

11.87

-0.58

-0.48

-

-0.93

0.33

-0.71

0.93

31

GeH4 Germane

11.31

0.69

0.86

-

1.02

0.19

-

0.77

32

GeC4H12 Tetramethylgermanium

9.29

0.94

0.90

-

1.54

1.68

-

2.07

33

GeC7H18 t-Butyltrimethylgermane

8.98

0.11

0.12

-

0.80

0.82

-

1.66

33

GeC8H20 Tetraethylgermanium

9.30

0.21

0.26

-

0.82

0.98

-

1.67

1

GeO Germanium oxide

11.25

-2.55

-2.14

-

-1.57

-1.85

-

-1.99

1

GeF4 Germanium tetrafluoride

16.06

-2.63

-1.57

-

-0.51

-1.48

-

-0.68

1

GeC3H9Cl Trimethylchlorogermane

10.50

-0.26

-0.22

-

-0.20

0.66

-

1.27

34

GeCl4 Germanium tetrachloride

11.88

-0.24

0.14

-

-0.57

1.15

-

1.90

20

Ge2C6H18 Hexamethyl digermane

8.18

0.70

0.30

-

1.42

1.75

-

1.40

33

Ge3NH9 Trigermylamine

9.20

-0.95

-1.25

-

-0.39

-0.12

-

0.63

1

AsH3 Arsine

10.58

-1.04

-1.02

-

-0.67

-0.05

-

1.26

1

C3AsH9 Trimethylarsine

8.65

-0.22

-0.04

-

0.63

0.63

-

1.63

1

AsF3 Arsenic trifluoride

12.30

-1.27

-1.47

-

-1.03

-1.81

-

-1.00

1

AsCl3 Arsenic trichloride

10.55

0.25

0.07

-

0.14

0.59

-

1.23

1

As4O6 Arsenic trioxide dimer

10.01

-0.25

-0.83

-

-0.61

-0.84

-

-0.25

1

H2Se Hydrogen selenide

9.88

-1.59

-1.12

-

-0.12

-2.11

-

-1.07

1

C2H6Se Dimethylselenium

8.40

-0.52

-0.20

-

0.61

-0.91

-

0.34

1

C4H4Se Selenophene

8.78

-0.45

0.03

-

0.72

-0.97

-

-0.19

1

C4H8Se Tetrahydroselenophene

8.14

-0.31

-0.01

-

0.77

-0.66

-

0.51

1

SeCl2 Selenium dichloride

9.50

-0.62

-0.30

-

0.05

-1.66

-

-0.37

1

CSe2 Carbon diselenide

9.25

-1.38

-0.47

-

0.50

-1.71

-

-0.53

1

Se2Cl2 ClSeSeCl

9.81

-1.04

-0.62

-

-0.27

-1.60

-

-0.42

1

HBr Hydrogen bromide

11.71

-1.06

-0.57

-

0.42

-0.25

-1.13

0.39

13

LiBr Lithium bromide

9.43

-0.46

-0.23

-

3.15

-0.46

1.12

0.40

1

CH3Br Bromomethane

10.53

-0.32

0.08

-

0.48

0.27

-0.23

1.03

1

C2H3Br Bromoethylene

9.90

0.06

0.32

-

0.54

0.25

-0.21

0.35

1

C2H5Br Bromoethane

10.28

-0.16

0.19

-

0.63

0.41

-0.04

1.20

1

C3H7Br 1-Bromopropane

10.18

-0.06

0.30

-

0.75

0.51

0.05

1.29

1

C6H5Br Bromobenzene

9.25

0.35

0.40

-

0.55

0.35

0.04

0.30

1

C2H3BrO Acetyl bromide

10.55

0.01

0.33

-

0.64

0.63

0.11

0.88

30

CBrF3 Bromotrifluoromethane

12.10

-0.61

-0.10

-

0.13

0.23

-0.54

1.15

1

NaBr Sodium bromide

8.31

0.85

0.09

-

2.29

0.46

0.79

1.10

1

KBr Potassium bromide

7.85

0.97

0.05

-

1.74

0.33

-

0.20

1

GeC3H9Br Trimethylbromogermane

10.00

-0.25

0.03

-

1.01

0.68

-

1.15

34

Br2 Bromine

10.70

-0.20

0.01

-

0.54

0.24

-0.37

0.96

1

Li2Br2 Lithium bromide, dimer

10.05

-0.69

-0.50

-

2.78

-0.52

0.98

0.52

1

CH2Br2 Dibromomethane

10.50

-0.14

0.10

-

0.09

0.46

-0.03

1.20

1

CBr2F2 Difluorodibromomethane

11.18

-0.18

-0.07

-

-0.01

0.13

-0.08

1.10

1

C2Br2F4 1,2-Dibromotetrafluoroethane

11.44

-0.15

0.08

-

-0.33

0.05

-0.03

1.33

1

ZnBr2 Zinc dibromide

10.89

-0.58

0.18

-

1.72

0.47

-0.41

0.87

1

SeBr2 Selenium dibromide

9.17

-0.41

-0.25

-

0.88

-0.78

-

0.13

1

CHBr3 Bromoform

10.50

0.07

0.25

-

0.34

0.57

0.11

1.36

1

PBr3 Phosphorus tribromide

10.00

-0.30

-0.20

-

0.85

0.60

0.02

1.44

1

GaBr3 Gallium tribromide

10.94

-0.02

0.32

-

2.49

0.69

-

1.06

1

RbCl Rubidium chloride

8.50

0.34

0.07

-

-0.07

0.31

-

0.84

1

RbBr Rubidium bromide

7.94

0.14

0.12

-

1.64

0.13

-

0.47

1

CdC2H6 Dimethyl cadmium

8.80

1.60

-0.20

-

-0.05

-

0.86

0.21

1

CdC4H10 Diethyl cadmium

8.20

1.14

-0.12

-

0.24

-

1.19

0.75

1

CdF2 Cadmium difluoride

13.18

0.77

-0.98

-

-0.33

-

-0.09

0.06

1

CdCl2 Cadmium dichloride

11.30

0.20

-0.23

-

0.00

-

-0.29

1.54

1

CdBr2 Cadmium dibromide

10.58

-0.02

-0.10

-

1.31

-

-0.19

0.31

1

InCl Indium chloride

9.71

-0.21

0.18

-

0.23

0.49

-

0.73

1

InBr3 Indium tribromide

10.30

0.44

1.09

-

3.90

1.18

-

1.63

1

SnH4 Tin tetrahydride (stannane)

9.20

2.19

2.11

-

3.67

1.45

-

3.54

35

SnC4H12 Tetramethyltin

8.90

1.64

1.33

-

1.81

0.57

-

2.01

1

SnC8H20 Tetraethyltin

8.90

0.89

0.52

-

1.00

0.13

-

1.58

1

SnF2 Tin difluoride

8.00

3.28

1.67

-

2.26

0.69

-

4.61

1

SnS Tin sulfide

9.40

-0.45

-0.30

-

0.25

0.16

-

0.63

1

SnC3H9Cl Trimethyltin chloride

9.88

0.60

0.61

-

0.66

0.09

-

1.21

36

SnCl2 Tin dichloride

10.10

0.48

-0.55

-

0.19

-0.71

-

1.62

37

SnCl4 Tin tetrachloride

11.90

0.06

0.35

-

-0.18

0.50

-

1.50

20

SnGeC6H18 GeMe3-SnMe3

8.20

0.99

0.50

-

1.44

0.42

-

1.66

38

SnSe Tin selenide

9.00

-0.31

0.07

-

0.43

-0.10

-

0.48

1

SnC3H9Br Trimethyltin bromide

9.60

0.19

0.54

-

1.75

0.16

-

1.19

36

SnBr2 Tin dibromide

9.80

0.06

-0.65

-

1.40

-0.53

-

1.19

1

SnBr4 Tin tetrabromide

11.00

-0.02

0.50

-

2.02

0.46

-

1.30

30

SbH3 Stibine

9.51

0.64

-0.47

-

1.19

-0.14

-

0.82

1

C3SbH9 Trimethylstibine

8.48

0.49

0.20

-

1.41

0.24

-

1.33

1

C18SbH15 Triphenylstibine

8.08

0.95

0.71

-

1.47

0.51

-

1.06

1

SbF3 Antimony trifluoride

12.61

-0.28

-0.81

-

1.32

-1.33

-

-1.41

1

SbCl3 Antimony trichloride

10.70

0.42

-0.04

-

0.45

0.48

-

1.23

1

TeSe Selenium telluride

8.80

-0.90

-0.73

-

0.38

-1.66

-

0.36

1

SnTe Tin telluride

8.61

-0.54

-0.09

-

-0.06

0.16

-

0.96

1

HI Hydrogen iodide

10.39

-0.84

-0.20

-0.45

-0.42

0.52

-0.83

0.82

22

LiI Lithium iodide

8.44

0.39

-0.35

-

0.38

-0.51

1.84

0.19

1

CH3I Methyl iodide

9.50

-0.48

0.38

0.00

-0.03

1.01

-0.12

1.35

1

C2H5I Iodoethane

9.34

-0.37

0.38

0.11

0.10

1.09

0.00

1.48

1

C3H7I 1-Iodopropane

9.27

-0.30

0.47

0.19

0.18

1.16

0.06

1.53

1

C3H7I 2-Iodopropane

9.40

-0.48

0.17

0.01

0.03

1.00

-0.10

1.39

1

C4H9I 1-Butyl iodide

9.20

-0.24

0.54

0.26

0.25

1.23

0.13

1.60

1

C6H5I Iodobenzene

8.70

0.17

0.71

0.35

0.34

0.95

0.20

0.85

1

C6H11I Iodocyclohexane

8.91

0.00

0.68

0.50

0.51

1.47

0.37

1.86

1

C7H7I Benzyl iodide

8.91

0.05

0.40

0.34

0.44

0.60

0.29

0.55

1

CIF3 Trifluoroiodomethane

10.45

-0.54

0.56

0.23

-0.17

1.52

-0.05

2.03

1

NaI Sodium iodide

7.64

0.96

-0.21

-

0.17

0.31

0.86

0.71

1

ICl Iodine chloride

10.10

-0.57

0.16

0.06

-0.36

1.02

-0.40

1.48

39

GaI Gallium iodide

9.00

-0.10

0.49

-

-0.16

1.51

-

0.84

1

IBr Iodine bromide

9.85

-0.42

0.33

-

-0.01

0.99

-0.10

1.43

39

RbI Rubidium iodide

7.30

1.17

-0.36

-

-1.09

-0.21

-

0.20

1

Li2I2 Lithium iodide, dimer

9.23

-0.16

-0.90

-

-0.29

-0.56

0.03

0.38

1

CH2I2 Diiodomethane

9.46

-0.31

0.29

-0.14

-0.48

1.11

-0.02

1.41

1

C2I2 Diiodoacetylene

9.03

-0.23

0.83

0.09

-0.39

1.47

-0.05

1.54

40

MgI2 Magnesium diiodide

9.57

0.03

0.21

-

0.70

0.56

0.57

0.50

1

CaI2 Calcium diiodide

10.10

-0.52

-0.73

-

-0.52

-0.41

-

-0.16

1

ZnI2 Zinc diiodide

9.73

-0.19

0.43

-

0.52

0.76

-0.28

0.89

1

SrI2 Strontium diiodide

10.00

-0.75

-0.63

-

0.14

-0.26

-

0.00

1

GaI3 Gallium triiodide

9.51

0.34

0.73

-

1.19

1.28

-

1.43

1

GeI4 Germanium tetraiodide

9.42

0.48

0.86

-

0.85

1.91

-

1.84

1

CsF Cesium fluoride

9.70

0.35

-0.52

-

1.34

-2.96

-

-1.97

1

CsCl Cesium chloride

7.84

1.06

0.73

-

-0.85

-0.12

-

0.74

1

CsBr Cesium bromide

8.00

0.31

0.31

-

0.54

-0.71

-

-0.42

1

CsI Cesium iodide

7.20

0.69

0.76

-

-1.82

-0.65

-

-0.71

1

BaCl2 Barium dichloride

10.00

0.42

0.08

-

0.08

0.75

-

1.28

1

HgC2H6 Dimethylmercury

9.33

0.80

-0.14

-

0.15

0.03

-0.02

0.83

41

HgC4H10 Diethylmercury

8.45

1.04

-0.06

-

0.30

0.32

0.55

1.36

41

HgC6H14 Di-n-propylmercury

8.29

1.25

0.24

-

0.59

0.59

0.72

1.52

41

HgC12H10 Diphenylmercury

8.30

1.46

1.03

-

1.18

1.14

0.92

0.87

1

HgCH3Cl Methylmercuric chloride

10.88

0.15

-0.49

-

-0.52

0.00

-0.12

0.79

42

HgC2H5Cl Ethylmercuric chloride

10.22

0.55

-0.60

-

-0.53

-0.06

0.16

0.92

43

HgC3H7Cl n-Propylmercuric chloride

10.15

0.65

-0.43

-

-0.32

0.12

0.23

0.97

43

HgCl2 Mercury dichloride

11.37

0.13

-0.07

-

-0.60

0.56

-0.31

1.23

42

HgCH3Br Methylmercuric bromide

9.25

0.94

0.71

-

1.45

1.34

1.06

1.83

42

HgBr2 Mercury dibromide

10.62

-0.10

-0.10

-

2.27

0.54

-0.20

1.03

42

HgI2 Mercury diiodide

9.50

0.06

0.39

-

0.72

0.88

0.00

1.13

42

Hg2 Mercury, dimer

9.40

1.13

1.86

-

0.21

-0.24

1.11

-0.38

1

TlF Thallium fluoride

10.80

0.98

0.45

-

-0.95

-1.19

-

-0.21

1

TlCl Thallium chloride

9.89

0.89

0.05

-

0.38

0.25

-

0.94

1

TlI Thallium iodide

8.47

0.31

0.40

-

1.22

0.14

-

0.45

1

LiPb Lithium plumbide

6.40

0.63

-0.17

-

0.76

0.57

-

-0.26

1

PbC4H12 Tetramethyllead

8.90

1.51

0.65

-

1.36

0.73

-

1.38

44

PbC7H18 t-Butyltrimethyllead

7.99

1.21

0.29

-

1.25

0.80

-

1.61

33

PbC8H20 Tetraethyllead

8.13

1.51

0.77

-

1.37

0.95

-

1.74

44

PbC10H10 Bicyclopentadienyllead (plumbocene)

7.53

1.17

0.67

-

1.11

0.87

-

1.22

1

PbO Lead oxide

9.08

0.75

0.45

-

-0.01

0.32

-

1.39

45

PbO2 Lead dioxide

8.87

2.07

1.65

-

1.68

0.62

-

2.19

45

PbF2 Lead difluoride

11.84

0.17

-0.74

-

-1.57

-1.36

-

0.85

46

PbCl2 Lead dichloride

10.34

0.29

0.07

-

-0.40

0.20

-

1.56

47

PbBr2 Lead dibromide

9.85

0.21

-0.19

-

0.90

0.13

-

1.19

47

PbTe Lead telluride

8.04

-1.31

0.47

-

0.31

0.28

-

1.39

1

PbI2 Lead diiodide

8.90

0.31

-0.04

-

0.46

0.61

-

1.13

47

Pb2C6H18 Hexamethyldiplumbane

7.41

0.49

0.70

-

1.60

1.03

-

1.74

33

LiBi Lithium bismuthide

6.00

-0.50

-2.66

-

1.16

0.06

-

0.23

1

BiC5H5 C5H5Bi (Bismin)

7.90

0.14

0.10

-

0.04

-0.35

-

0.18

1

BiC18H15 Triphenylbismuth

7.45

1.53

1.39

-

1.72

0.68

-

0.74

1

BiF3 Bismuth trifluoride

12.00

-0.69

0.08

-

0.15

-2.46

-

-0.05

1


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