Errors in Dipole (D)

Empirical Chemical Name

Expt.

PM7

PM6

RM1

PM3

AM1

MNDOD

MNDO

Ref.

LiH Lithium hydride

5.70

-3.71

-2.58

-

0.03

-0.24

0.47

0.85

1

BH Borane(1)

1.27

0.32

-0.69

-

-0.97

-

-0.78

-0.78

2

B4H10 Tetraborane(10)

0.56

0.40

0.71

-

0.54

-

0.73

0.73

3

B10H14 Decaborane(14)

3.34

1.91

1.13

-

3.03

-

0.73

0.73

1

LiCH3 Methyl lithium

5.71

-0.29

-0.04

-

-0.52

-0.06

-0.71

0.00

4

LiC2H Lithium acetylide

6.08

0.01

0.34

-

-0.55

0.27

-1.40

-0.39

4

LiC2H3 LiCH=CH2

5.98

-0.47

-0.11

-

-1.06

0.26

-2.61

-0.01

4

LiC2H5 Ethyl lithium

5.71

-0.23

0.03

-

-0.46

0.17

-1.15

0.24

4

B4C2H6 C2B4H6

1.50

0.98

-0.07

-

2.26

-

0.72

0.72

5

C3H4 Cyclopropene

0.45

-0.28

-0.27

-0.08

-0.06

-0.09

0.03

0.03

6

C3H4 Propyne

0.78

0.35

0.44

-0.31

-0.42

-0.38

-0.66

-0.66

6

C3H6 Propene

0.37

0.21

0.26

-0.09

-0.14

-0.14

-0.33

-0.33

6

C3H8 Propane

0.08

-0.03

-0.02

-0.06

-0.08

-0.08

-0.08

-0.08

6

LiC3H7 Isopropyl lithium

5.92

-0.60

-0.32

-

-0.46

0.10

-1.42

0.15

4

C4H6 Bicyclobutane

0.68

-0.37

-0.35

-0.28

-0.25

-0.26

-0.27

-0.27

6

C4H6 Cyclobutene

0.13

0.29

0.25

0.02

0.02

0.04

-0.05

-0.05

6

LiC4H9 t-Butyl lithium

6.33

-1.00

-0.68

-

-0.23

0.21

-0.84

0.61

4

B2C4H6 C4B2H6

2.26

-1.58

-1.60

-

-0.62

-

-1.04

-1.04

7

C5H6 Cyclopentadiene

0.42

0.38

0.30

0.07

0.11

0.11

-0.24

-0.24

6

C5H8 Cyclopentene

0.20

0.26

0.22

-0.04

-0.05

-0.03

-0.15

-0.15

6

BeC5H6 Cyclopentadienylberyllium hydride

2.08

-1.39

-1.63

-

-0.26

-0.53

-0.08

-0.08

8

C6H6 Fulvene

0.42

0.15

-0.15

0.08

0.24

0.27

0.27

0.27

9

LiC6H5 Phenyl lithium

6.29

0.20

0.68

-

0.11

0.94

-0.37

0.88

4

C7H8 Toluene

0.36

0.28

0.32

-0.06

-0.10

-0.10

-0.31

-0.31

6

NH3 Ammonia

1.47

0.71

0.78

0.09

0.08

0.37

0.28

0.28

6

LiNH2 LiNH2

4.86

0.20

-0.22

-

-1.16

-0.34

-1.59

-1.23

4

CNH Hydrogen cyanide

2.98

-0.21

-0.33

-0.40

-0.28

-0.62

-0.48

-0.48

6

CNH5 Methylamine

1.31

0.70

0.72

0.17

0.08

0.19

0.17

0.17

6

LiCN Lithium isocyanide

9.28

-1.66

-1.43

-

-1.04

-0.87

-2.87

-2.25

4

C2NH3 Acetonitrile

3.92

0.01

-0.09

-0.72

-0.71

-1.03

-1.29

-1.29

6

C2NH3 Methyl isocyanide

3.85

-1.03

-0.51

-1.05

-0.16

-1.03

-1.68

-1.68

6

C2NH5 Ethyleneimine (Azirane)

1.90

0.33

0.26

0.01

-0.20

-0.15

-0.15

-0.15

6

C2NH7 Dimethylamine

1.03

0.84

0.81

0.36

0.24

0.21

0.15

0.15

6

C2NH7 Ethylamine

1.22

0.82

0.83

0.34

0.21

0.33

0.30

0.30

6

C3NH CH.C.CN

3.72

0.01

-0.20

-0.32

-0.39

-0.68

-0.50

-0.50

6

C3NH3 Acrylonitrile

3.87

-0.07

-0.24

-0.57

-0.62

-0.87

-0.90

-0.90

6

C3NH9 Trimethylamine

0.61

1.14

1.08

0.71

0.54

0.41

0.14

0.14

6

BC3NH12 Trimethyamine-Borane adduct

4.84

0.48

1.02

-

0.88

-

1.04

1.04

10

C4NH5 Pyrrole

1.74

0.52

0.43

0.26

0.44

0.21

0.07

0.07

11

C5NH5 Pyridine

2.22

0.16

0.13

-0.07

-0.28

-0.25

-0.26

-0.26

12

C6NH7 Aniline

1.53

0.28

0.23

0.10

0.04

0.05

-0.05

-0.05

6

CN2H2 Diazomethane

1.50

0.11

0.13

-0.01

0.42

-0.17

-0.25

-0.25

6

CN2H2 N=N-CH2-

1.59

0.44

0.39

0.22

0.28

0.04

-0.04

-0.04

6

CN2H6 Methylhydrazine

1.66

-0.88

-0.89

-1.10

-1.22

-1.09

-1.47

-1.47

13

CN3H3 Methyl Azide

2.17

1.02

1.03

0.19

0.13

-0.23

-0.54

-0.54

6

H2O Water

1.85

0.28

0.22

0.02

-0.11

0.01

-0.07

-0.07

6

LiHO Lithium hydroxide

4.53

0.12

0.30

-

-1.46

-0.89

-1.75

-1.95

4

CO Carbon monoxide

0.11

0.64

0.06

-0.03

0.07

-0.05

0.09

0.09

6

CH2O Formaldehyde

2.33

0.34

0.49

-0.12

-0.16

-0.01

-0.17

-0.17

6

CH4O Methanol

1.70

0.24

0.34

-0.09

-0.22

-0.08

-0.22

-0.22

6

BCH3O BH3CO

1.80

0.01

0.54

-

0.17

-

1.16

1.16

14

C2H2O Ketene

1.42

-0.61

-0.54

-0.35

-0.36

-0.07

-0.38

-0.38

6

C2H4O Acetaldehyde

2.69

0.39

0.52

-0.09

-0.15

0.00

-0.31

-0.31

6

C2H4O Ethylene oxide

1.89

-0.02

0.40

-0.06

-0.12

0.02

0.03

0.03

6

C2H6O Dimethyl ether

1.30

0.32

0.53

0.12

-0.05

0.13

-0.03

-0.03

6

C2H6O Ethanol

1.69

0.12

0.22

-0.17

-0.24

-0.14

-0.29

-0.29

6

C3H2O Propynal

2.47

0.48

0.67

0.25

0.15

0.34

0.38

0.38

6

C3H4O Acrolein

3.12

-0.42

-0.25

-0.72

-0.76

-0.59

-0.66

-0.66

6

C3H6O Acetone

2.88

0.48

0.64

0.01

-0.10

0.04

-0.36

-0.36

6

C4H4O Furan

0.66

-0.53

-0.28

-0.22

-0.45

-0.17

-0.24

-0.24

6

C4H10O Diethyl ether

1.15

0.14

0.31

0.03

0.00

0.10

-0.06

-0.06

6

C6H6O Phenol

1.45

-0.14

-0.09

-0.23

-0.31

-0.22

-0.29

-0.29

6

C7H8O Anisole

1.38

0.07

0.24

-0.15

-0.30

-0.13

-0.31

-0.31

6

C3NH7O Dimethylformamide

3.82

0.58

0.69

-0.28

-0.49

-0.27

-0.77

-0.77

6

N2O Nitrous oxide

0.17

0.35

0.28

0.11

0.10

0.47

0.59

0.59

6

CH2O2 Formic acid

1.41

-0.02

0.03

-0.02

0.10

0.07

0.08

0.08

6

C2H4O2 Acetic acid

1.74

0.25

0.33

0.05

0.09

0.15

-0.06

-0.06

6

C2H4O2 Methyl formate

1.77

-0.11

-0.07

-0.32

-0.18

-0.26

-0.14

-0.14

6

C3H6O2 Methyl acetate

1.72

0.25

0.25

0.03

0.11

0.05

0.03

0.03

6

C3H6O2 Propionic acid

1.75

0.09

0.22

-0.03

0.05

0.10

-0.10

-0.10

6

NHO2 Nitrous acid, cis

1.42

0.24

0.27

0.16

-0.15

0.02

0.14

0.14

15

NHO2 Nitrous acid, trans

1.86

-0.32

-0.05

0.15

0.23

0.45

0.42

0.42

15

O3 Ozone

0.53

1.87

1.08

0.59

1.18

0.67

0.65

0.65

6

NHO3 Nitric acid

2.17

-0.27

-0.29

0.20

0.16

0.40

0.61

0.61

6

HF Hydrogen fluoride

1.83

-0.38

-0.39

-0.03

-0.43

-0.09

0.16

0.16

16

LiF Lithium fluoride

6.28

-0.11

-1.00

-

-0.96

-0.95

-1.01

-1.34

17

BF BF

0.50

2.00

-0.12

-

0.12

-

-0.13

-0.13

1

BH2F BH2F

0.80

0.69

0.53

-

-0.47

-

-0.17

-0.17

18

CH3F Fluoromethane

1.86

-0.06

-0.21

-0.17

-0.42

-0.24

-0.10

-0.10

19

C2HF Fluoroacetylene

0.70

-0.03

-0.18

0.41

0.41

0.36

0.88

0.88

20

C2H3F Fluoroethylene

1.43

0.06

-0.04

0.05

-0.06

-0.04

0.27

0.27

21

C2H5F Fluoroethane

1.96

-0.04

-0.14

-0.20

-0.38

-0.27

-0.09

-0.09

21

C6H5F Fluorobenzene

1.66

0.03

-0.03

0.03

-0.06

-0.09

0.30

0.30

21

CNF Cyanogen fluoride

2.17

-0.28

-0.25

-0.83

-0.54

-0.96

-1.28

-1.28

20

HOF Hypofluorous acid

2.23

-0.75

-0.61

-0.58

-0.55

-0.63

-0.42

-0.42

22

CHOF HCOF

2.02

0.57

0.58

0.52

0.44

0.56

0.48

0.48

21

NOF Nitrosyl fluoride

1.81

-0.64

-0.67

-1.32

-1.55

-1.43

-1.30

-1.30

21

NO2F Fluorine nitrite

0.47

-0.24

0.02

-0.10

0.42

0.35

0.19

0.19

1

BHF2 BHF2

0.90

0.73

0.92

-

0.19

-

0.44

0.44

18

CH2F2 Difluoromethane

1.96

0.23

0.05

0.18

-0.14

0.08

0.25

0.25

21

BCH3F2 Methyldifluoroborane

1.60

0.37

0.64

-

0.44

-

0.32

0.32

1

C2H4F2 1,1-Difluoroethane

2.30

0.23

0.13

0.06

-0.18

-0.03

0.20

0.20

21

N2F2 cis-Difluorodiazene

0.16

0.77

0.90

0.25

0.48

0.50

-0.14

-0.14

1

OF2 Difluorine oxide

0.30

-0.16

0.31

-0.11

0.08

-0.19

0.02

0.02

21

COF2 Carbonyl fluoride

0.95

-0.20

-0.08

0.04

0.13

0.33

-0.13

-0.13

1

BCH3OF2 Methoxydifluoroborane

2.62

-0.03

0.27

-

-0.16

-

-0.22

-0.22

1

CHF3 Trifluoromethane

1.65

0.52

0.31

0.64

0.23

0.44

0.58

0.58

19

C2HF3 Trifluoroethylene

1.30

0.05

-0.09

0.31

0.19

0.14

0.52

0.52

23

C2H3F3 1,1,1-Trifluoroethane

2.32

0.55

0.47

0.42

0.08

0.27

0.55

0.55

21

NF3 Nitrogen trifluoride

0.24

0.21

0.44

-0.09

0.02

-0.20

-0.04

-0.04

21

C2NF3 Trifluoroacetonitrile

1.26

-0.69

-0.67

-1.11

-0.94

-1.23

-0.90

-0.90

24

C2HO2F3 Trifluoroacetic acid

2.28

-0.13

-0.33

-0.08

-0.32

-0.41

0.16

0.16

21

NaH Sodium hydride

7.00

-3.26

-1.57

-

-3.04

-0.87

-0.79

-0.34

6

NaLi Sodium lithium

0.50

-0.50

-0.50

-

-0.50

-0.50

-0.50

-0.50

21

NaF Sodium fluoride

8.12

-0.35

0.37

-

-2.99

-2.18

-0.93

-1.92

17

AlF Aluminum fluoride

1.53

0.17

0.41

-

1.76

-0.53

-0.94

-1.22

25

SiC2H6 Vinylsilane

0.66

-0.13

0.03

-

-0.40

-0.08

0.74

-0.12

6

SiC2H8 Dimethylsilane

0.75

-0.04

-0.04

-

-0.29

-0.30

0.29

-0.57

6

SiC2H8 Ethylsilane

0.81

-0.11

-0.17

-

-0.44

-0.44

0.14

-0.71

1

SiC3H10 Trimethylsilane

0.53

0.10

-0.03

-

-0.16

-0.13

0.32

-0.36

6

SiH2F2 Difluorosilane

1.54

0.71

-0.15

-

-0.15

0.04

-0.55

0.69

6

SiHF3 Trifluorosilane

1.27

0.61

-0.37

-

0.25

0.28

-0.20

1.54

6

Si2C6NH19 Hexamethyldisilazane

0.37

0.18

0.07

-

-0.04

0.27

0.07

-0.11

6

PH3 Phosphine

0.58

1.79

1.49

0.88

0.60

1.71

-0.46

0.77

6

CPH Methinophosphide

0.39

0.87

0.10

0.83

-0.02

1.43

-0.09

1.19

26

CPH5 Methylphosphine

1.10

1.71

0.75

0.26

0.05

0.91

-0.28

0.50

21

C2PH7 Dimethylphosphine

1.23

1.83

0.49

0.03

-0.07

0.56

-0.14

0.58

21

C3PH9 Trimethylphosphine

1.19

1.76

0.28

-0.14

-0.11

0.33

0.00

0.73

21

PN Phosphorus nitride

1.88

0.52

0.79

-0.76

0.39

-1.31

0.84

-0.74

26

CPH2F CH2=P-F

1.35

1.38

0.06

0.27

-0.05

-0.05

-0.28

0.74

27

PF3 Phosphorus trifluoride

1.03

0.80

0.74

1.72

1.21

0.63

0.29

1.41

6

POF3 Phosphorus oxyfluoride

1.76

-1.59

-0.13

0.08

0.25

0.88

-0.56

-0.55

6

P2H4 P2H4

0.92

-0.91

-0.89

-0.82

-0.90

-0.80

-0.90

-0.84

28

H2S Hydrogen sulfide (H2S)

0.97

0.82

0.46

0.45

0.81

0.89

0.09

0.51

1

CS Carbon sulfide

0.68

-0.49

0.44

0.05

0.74

1.56

0.08

-0.24

1

CH2S Thioformaldehyde

1.65

-0.18

-0.24

0.18

0.42

0.18

-0.03

0.20

21

CH4S Thiomethanol

1.52

0.41

0.26

0.12

0.44

0.25

-0.15

0.01

1

C2H6S Dimethyl thioether

1.50

0.34

0.32

0.12

0.46

0.07

0.04

0.07

21

C2H6S Thioethanol

1.52

0.44

0.29

0.21

0.45

0.27

-0.16

-0.04

1

C4H4S Thiophene

0.53

-0.17

-0.04

-0.38

0.14

-0.19

-0.35

0.01

1

C2NH3S Methyl isothiocyanate

4.03

0.70

0.45

0.60

-0.62

-1.35

-1.58

-0.99

21

CSO Carbon oxysulfide

0.71

-0.64

-0.21

-0.35

-0.32

-0.03

-0.61

-0.31

21

C2H6SO Dimethyl sulfoxide

3.96

0.65

0.75

0.21

0.53

-0.01

0.23

0.67

1

SO2 Sulfur dioxide

1.58

0.94

0.31

2.93

2.04

2.71

2.00

2.15

1

SF2 Sulfur difluoride

1.05

0.75

0.49

0.93

-0.06

0.28

0.33

0.88

26

SiCH6S CH3-S-SiH3

1.38

2.79

1.95

-

-0.78

0.61

0.43

1.13

29

C2H6S2 2,3-Dithiabutane

1.98

0.33

0.25

0.30

0.62

0.23

0.06

-0.08

1

HCl Hydrogen chloride

1.12

0.63

0.40

0.38

0.26

0.26

-0.05

0.36

30

LiCl Lithium chloride

7.09

1.35

0.96

-

-0.55

-0.03

-1.70

-1.20

17

BH2Cl BH2Cl

0.70

0.78

0.49

-

0.59

-

-0.60

0.36

18

CH3Cl Methyl chloride

1.89

0.20

0.03

0.45

-0.51

-0.38

-0.03

0.08

26

C2HCl Chloroacetylene

0.44

0.16

-0.23

-0.17

-0.30

-0.17

0.27

0.34

31

BC2H6Cl Dimethylchloroborane

0.86

1.01

1.22

-

0.16

-

0.07

1.02

1

CNCl Cyanogen chloride

2.80

-0.43

-0.24

-0.38

0.33

-0.62

-0.71

-0.81

26

ClO Chlorine oxide

1.24

1.17

1.72

1.25

2.64

0.86

1.30

0.31

1

NClO Nitrosyl chloride

1.86

0.05

-0.54

-0.45

-1.53

-1.00

-0.87

-0.18

26

ClF Chlorine fluoride

0.88

-0.70

-0.78

0.32

0.54

0.03

-0.16

0.59

32

NaCl Sodium chloride

8.97

0.49

-2.33

-

-1.27

-1.61

-0.07

-1.71

17

BHCl2 BHCl2

0.50

0.64

0.62

-

-0.04

-

-0.41

0.40

18

BCH3Cl2 Methyldichloroborane

1.45

0.32

0.42

-

-0.76

-

-0.60

0.46

1

BCH3Cl2O Methoxydichloroborane

2.35

0.28

0.33

-

-1.13

-

-0.32

0.44

1

SiH2Cl2 Dichlorosilane

1.18

0.85

-0.02

-

1.51

0.59

-0.76

2.27

6

SCl2 Sulfur dichloride

0.36

0.86

0.37

1.48

0.22

-0.32

0.13

0.61

1

SiHCl3 Trichlorosilane

0.86

0.44

-0.25

-

1.53

0.56

-0.65

1.87

6

KF Potassium fluoride

8.56

0.18

-0.82

-

-0.21

-1.03

-

0.01

17

KCl Potassium chloride

10.24

0.47

0.28

-

0.91

0.46

-

1.28

17

CaF Calcium monofluoride

3.07

1.51

0.86

-

-0.15

-0.35

-

-0.07

33

CaCl Calcium monochloride

4.27

2.52

0.89

-

1.22

0.02

-

0.14

33

ScF Scandium fluoride

2.59

-0.42

-1.51

-

-

-

-

-

34

ScF Scandium(I) fluoride

2.51

1.20

-1.21

-

-

-

-

-

18

ScOF Scandium(III) oxide fluoride

6.36

-2.53

-4.89

-

-

-

-

-

18

ScCl Scandium(I) chloride

3.30

1.57

-1.85

-

-

-

-

-

18

ScClO Scandium(III) oxide chloride

6.22

-2.64

-5.83

-

-

-

-

-

18

TiF Titanium(I) fluoride

2.69

0.75

0.69

-

-

-

-

-

18

TiOF2 Titanium(IV) oxide difluoride

3.28

-1.01

-1.34

-

-

-

-

-

18

TiCl Titanium(I) chloride

4.25

-3.58

-4.04

-

-

-

-

-

18

TiCl2O Titanium(IV) oxide dichloride

2.98

-0.93

-0.10

-

-

-

-

-

18

VF Vanadium(I) fluoride

4.00

-0.87

-0.33

-

-

-

-

-

18

VO2F Vanadium(V) fluoride dioxide

3.51

-2.42

0.68

-

-

-

-

-

18

VCl Vanadium(I) chloride

4.82

0.16

-1.23

-

-

-

-

-

18

VClO2 Vanadium(V) chloride dioxide

3.38

-2.09

0.00

-

-

-

-

-

18

CrF Chromium(I) fluoride

3.71

-0.22

-1.40

-

-

-

-

-

18

CrO2F2 Chromium(VI) difluoride dioxide

0.02

0.51

1.81

-

-

-

-

-

18

CrCl Chromium(I) chloride

4.55

-2.12

4.35

-

-

-

-

-

18

CrCl2O2 Chromium(VI) dichloride dioxide

0.76

1.25

1.48

-

-

-

-

-

18

MnN Manganese(III) nitride

2.61

-2.60

1.37

-

-

-

-

-

18

MnO Manganese(II) oxide

3.82

-0.59

-0.14

-

-

-

-

-

18

MnF Manganese(I) fluoride

4.38

-1.99

-0.07

-

-

-

-

-

18

MnP Manganese(III) phosphide

2.54

0.37

0.16

-

-

-

-

-

18

MnS Manganese(II) sulfide

4.22

2.09

-2.48

-

-

-

-

-

18

MnCl Manganese(I) chloride

4.56

-2.62

-0.87

-

-

-

-

-

18

FeCH3 Fe-CH3

0.90

1.45

0.15

-

-

-

-

-

35

FeO2 FeO2 3B1

2.00

-2.00

1.32

-

-

-

-

-

36

FeO2 FeO2 5B2

3.40

-1.94

-1.31

-

-

-

-

-

36

FeC7H6O3 Fe(CO)3(C4H6)

2.10

-0.86

1.70

-

-

-

-

-

1

FeC6H4O4 Fe(CO)4(C2H4)

1.50

-0.16

1.74

-

-

-

-

-

1

FeC6NH3O4 Fe(CO)4(Acetonitrile)

5.00

1.92

0.11

-

-

-

-

-

1

FeF Iron(I) fluoride

4.19

-0.29

-0.62

-

-

-

-

-

18

FeO2F2 Iron(VI) difluoride dioxide

1.60

-0.85

0.39

-

-

-

-

-

18

FeC10PH15O4 Fe(CO)4(PEt3)

5.20

1.04

-3.63

-

-

-

-

-

1

FeCl Iron(I) chloride

4.51

0.33

-3.83

-

-

-

-

-

18

FeCl2O2 Iron(VI) dichloride dioxide

0.22

0.57

2.47

-

-

-

-

-

18

CoOF Cobalt(III) oxide fluoride

0.16

0.59

0.17

-

-

-

-

-

18

CoClO Cobalt(III) oxide chloride

0.93

-0.35

-0.11

-

-

-

-

-

18

NiO Nickel monoxide

4.00

3.88

5.38

-

-

-

-

-

34

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

3.50

-2.69

-2.94

-

-

-

-

-

18

NiF Nickel(I) fluoride

4.49

-0.56

-1.21

-

-

-

-

-

18

NiCH3F Methyl nickel(II) fluoride

3.59

-0.78

-0.55

-

-

-

-

-

18

NiOF2 Nickel(IV) oxide difluoride

1.67

-0.21

0.93

-

-

-

-

-

18

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

6.48

0.55

-1.00

-

-

-

-

-

18

NiCl Nickel(I) chloride

4.39

-0.54

-1.11

-

-

-

-

-

18

NiCH3Cl Methyl nickel(II) chloride

4.39

-0.29

-0.54

-

-

-

-

-

18

NiCl2O Nickel(IV) oxide dichloride

1.40

-0.09

-0.53

-

-

-

-

-

18

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

6.70

-4.92

-6.51

-

-

-

-

-

18

CuF Copper fluoride

4.06

2.22

-0.15

-

-

-

-

-

18

CuF Copper(I) fluoride

4.75

1.53

-0.84

-

-

-

-

-

18

CuOF Copper(III) oxide fluoride

0.16

2.64

-0.11

-

-

-

-

-

18

CuCl Copper chloride

5.19

1.34

-1.04

-

-

-

-

-

18

CuCl Copper(I) chloride

4.48

2.09

-0.33

-

-

-

-

-

18

CuClO Copper(III) oxide chloride

1.06

1.16

1.07

-

-

-

-

-

18

ZnC2H6 Dimethyl zinc

0.40

-0.40

-0.40

-

-0.40

-0.40

-0.40

-0.40

1

ZnC4H10 Diethyl zinc

0.00

0.06

0.05

-

0.11

0.05

0.06

0.08

1

ZnC6H14 Di-n-propyl zinc

0.10

-0.01

-0.03

-

-0.04

-0.04

-0.05

-0.03

1

ZnC8H18 Di-n-butyl zinc

0.00

0.49

0.35

-

0.07

0.14

0.30

0.23

1

GaF Gallium fluoride

2.50

0.40

0.20

-

1.35

0.64

-

1.00

37

GeCH6 Methylgermane

0.64

-0.29

-0.57

-

-0.33

-0.50

-

-0.59

1

GeC2H4 Germylacetylene

0.14

0.75

0.77

-

0.46

0.25

-

0.81

1

GeC2H8 Dimethylgermane

0.62

-0.27

-0.49

-

-0.23

-0.52

-

-0.51

1

GeC3H10 Trimethylgermane

0.67

-0.40

-0.55

-

-0.31

-0.62

-

-0.55

1

GeCNH3 Cyanogermane

3.99

0.25

-0.07

-

-0.29

-0.86

-

-1.79

1

GeN3H3 Germylazide

2.58

2.37

1.86

-

0.13

-0.07

-

0.02

38

GeO Germanium oxide

3.28

0.83

-0.18

-

-0.19

-0.64

-

0.25

1

GeC4H12O Methoxytrimethylgermane

1.73

0.28

0.29

-

-0.03

-0.10

-

-0.47

1

GeC4H12O2 Dimethoxydimethylgermane

1.73

-0.77

-1.02

-

-0.63

-1.11

-

-0.71

1

GeC4H12O3 Trimethoxymethylgermane

1.91

-0.52

0.11

-

-0.72

-1.27

-

-1.22

1

GeH3F Fluorogermane

2.30

1.41

1.06

-

-0.33

-0.23

-

-0.46

39

GeF2 Germanium difluoride

2.61

0.26

0.62

-

-0.90

0.55

-

1.97

1

GeCH3F3 Methyltrifluorogermane

3.80

-0.74

0.55

-

-0.94

-0.82

-

-0.68

1

GeS Germanium sulfide

2.00

2.11

0.63

-

2.50

2.25

-

3.48

37

GeH3Cl Chlorogermane

2.10

1.16

0.82

-

0.20

0.38

-

1.49

37

GeC3H9Cl Trimethylchlorogermane

2.78

0.45

0.87

-

0.11

-0.25

-

0.70

1

GeC2H6Cl2 Dimethylgermanium dichloride

3.14

0.73

0.84

-

0.10

-0.21

-

0.84

1

GeCH3Cl3 Trichloromethylgermane

2.70

0.93

0.63

-

0.04

-0.16

-

0.78

1

AsH3 Arsine

0.20

0.94

0.54

-

0.54

0.64

-

1.91

6

C3AsH9 Trimethylarsine

1.10

0.04

-0.33

-

-0.39

-0.86

-

1.00

1

C2AsH6Cl Dimethylarsenic chloride

3.06

0.32

0.41

-

0.22

-0.32

-

-0.03

1

CAsH3Cl2 Methylarsenic dichloride

2.80

0.58

0.57

-

0.42

0.14

-

-0.01

1

AsCl3 Arsenic trichloride

2.10

-0.14

-0.01

-

-0.27

0.07

-

-1.10

1

HSe Selenyl radical

0.48

0.60

0.53

-

0.45

0.03

-

-0.07

1

H2Se Hydrogen selenide

0.24

1.26

1.08

-

1.11

0.41

-

0.26

1

C2H6Se Dimethylselenium

1.41

-0.54

-0.09

-

0.47

-0.21

-

-0.48

1

C4H4Se Selenophene

0.37

-0.24

0.01

-

0.97

0.26

-

0.21

1

C4H8Se Tetrahydroselenophene

1.93

-0.50

-0.05

-

0.43

-0.12

-

-0.67

1

SeO2 Selenium dioxide

2.70

2.80

1.78

-

0.92

3.73

-

0.33

37

SeF Selenium fluoride

1.52

1.15

-0.16

-

-0.16

0.13

-

1.36

1

CSeS Thiocarbonyl selenide

0.03

0.52

1.27

-

1.26

0.34

-

0.01

1

GeSe Germanium selenide

1.65

-0.55

-0.26

-

-0.02

1.28

-

7.82

1

HBr Hydrogen bromide

0.83

0.81

0.33

-

0.44

0.55

0.33

0.24

6

LiBr Lithium bromide

7.23

1.55

0.73

-

-0.84

0.45

-2.55

-0.96

17

CH3Br Bromomethane

1.82

-0.03

-0.24

-

-0.27

-0.34

0.05

-0.26

6

C2HBr Bromoacetylene

0.00

0.47

0.12

-

0.28

0.57

0.83

0.43

31

C2H3Br Bromoethylene

1.42

0.27

0.09

-

-0.09

-0.11

0.20

-0.11

32

C2H5Br Bromoethane

2.03

0.18

0.05

-

-0.18

-0.37

-0.05

-0.37

6

C3H7Br 1-Bromopropane

2.18

0.11

-0.04

-

-0.37

-0.48

-0.14

-0.47

6

C6H5Br Bromobenzene

1.70

0.24

0.08

-

-0.52

-0.25

0.10

-0.28

6

BrO Bromine oxide

1.61

-0.34

0.33

-

0.48

-0.26

-0.08

-0.42

40

C2H3BrO Acetyl bromide

2.43

1.04

0.94

-

0.53

0.16

0.14

0.02

32

BrF Bromine fluoride

1.42

-0.28

-0.62

-

0.83

0.04

0.08

0.68

32

CBrF3 Bromotrifluoromethane

0.65

0.17

0.35

-

0.26

0.37

0.31

0.53

41

NaBr Sodium bromide

9.09

-0.05

-1.42

-

-1.08

-1.09

0.22

-1.53

17

BrCl Bromine chloride

0.52

0.28

0.08

-

-0.46

-0.07

-0.09

0.23

42

KBr Potassium bromide

10.60

-0.29

0.28

-

1.66

-0.14

-

0.34

17

CaBr Calcium monobromide

4.36

2.13

0.15

-

1.50

-0.11

-

0.09

33

ScBr Scandium(I) bromide

3.11

-0.27

-1.65

-

-

-

-

-

18

ScBrO Scandium(III) oxide bromide

5.89

-1.30

-5.61

-

-

-

-

-

18

TiBr Titanium(I) bromide

3.50

-3.19

-1.18

-

-

-

-

-

18

VBr Vanadium(I) bromide

5.02

-3.68

-1.18

-

-

-

-

-

18

VBrO2 Vanadium(V) bromide dioxide

3.29

-1.50

-2.25

-

-

-

-

-

18

CrBr Chromium(I) bromide

4.41

-0.29

-1.09

-

-

-

-

-

18

MnBr Manganese(I) bromide

4.29

-2.17

3.42

-

-

-

-

-

18

FeBr Iron(I) bromide

4.18

0.75

0.10

-

-

-

-

-

18

CoBr Cobalt(I) bromide

3.65

-3.09

-2.88

-

-

-

-

-

18

CoBrO Cobalt(III) oxide bromide

1.81

-1.15

1.60

-

-

-

-

-

18

NiBr Nickel(I) bromide

3.90

-0.85

-1.48

-

-

-

-

-

18

NiCH3Br Methyl nickel(II) bromide

3.24

-0.43

-0.30

-

-

-

-

-

18

CuBr Copper(I) bromide

4.23

2.43

-0.96

-

-

-

-

-

18

CuBrO Copper(III) oxide bromide

1.81

0.48

4.34

-

-

-

-

-

18

GeH3Br Bromogermane

1.70

1.68

0.81

-

1.22

0.61

-

1.92

37

GeC3H9Br Trimethylbromogermane

2.84

0.61

0.51

-

0.97

-0.27

-

0.62

1

CH2Br2 Dibromomethane

1.43

0.23

-0.02

-

0.01

-0.11

0.18

-0.06

32

CBr2F2 Difluorodibromomethane

0.66

0.01

-0.03

-

-0.12

-0.06

0.11

0.17

32

SiH2Br2 Dibromosilane

1.43

0.01

-0.28

-

1.66

0.37

-0.26

1.90

32

TiBr2O Titanium(IV) oxide dibromide

2.86

2.14

-0.49

-

-

-

-

-

18

CrBr2O2 Chromium(VI) dibromide dioxide

1.39

1.75

-0.06

-

-

-

-

-

18

MnBr2O Manganese(IV) oxide dibromide

0.51

0.11

0.10

-

-

-

-

-

18

FeBr2O2 Iron(VI) dibromide dioxide

2.52

1.65

-0.64

-

-

-

-

-

18

NiBr2O Nickel(IV) oxide dibromide

1.64

-1.50

-0.53

-

-

-

-

-

18

CHBr3 Bromoform

0.99

0.22

0.00

-

-0.04

-0.08

0.07

-0.08

32

GeC2H3Br3 Tribromovinylgermane

2.47

1.23

0.28

-

1.06

0.28

-

1.66

1

AsBr3 Arsenic tribromide

1.66

-0.55

-0.34

-

0.23

-0.19

-

-1.63

1

RbF Rubidium fluoride

8.51

0.25

0.67

-

0.22

0.38

-

0.59

17

RbCl Rubidium chloride

10.48

1.51

1.31

-

1.71

0.39

-

0.76

17

RbBr Rubidium bromide

10.86

2.54

0.94

-

0.98

-0.13

-

0.53

17

SrO Strontium oxide

8.90

2.38

0.85

-

-0.33

0.19

-

-2.97

1

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

1.33

2.83

1.33

-

3.00

3.30

-

6.21

18

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

5.00

0.87

-1.96

-

-1.67

-3.13

-

-4.52

18

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

5.40

-2.00

-3.91

-

-4.59

-3.44

-

-4.91

18

YO Yttrium(II) oxide

4.27

3.50

2.06

-

-

-

-

-

18

YF Yttrium(I) fluoride

2.29

0.86

0.24

-

-

-

-

-

18

YOF Yttrium(III) oxide fluoride

7.34

-4.61

-3.65

-

-

-

-

-

18

YS Yttrium(II) sulfide

5.68

5.00

0.94

-

-

-

-

-

18

YCl Yttrium(I) chloride

2.95

2.67

-0.87

-

-

-

-

-

18

YClO Yttrium(III) oxide chloride

7.15

-5.50

-3.56

-

-

-

-

-

18

YBr Yttrium(I) bromide

2.68

1.69

-0.94

-

-

-

-

-

18

ZrF Zirconium(I) fluoride

2.27

3.54

0.20

-

-

-

-

-

18

ZrOF2 Zirconium(IV) oxide difluoride

4.38

-1.14

-0.74

-

-

-

-

-

18

ZrCl Zirconium(I) chloride

3.70

2.40

-1.73

-

-

-

-

-

18

ZrCl2O Zirconium(IV) oxide dichloride

4.27

-2.58

-0.84

-

-

-

-

-

18

ZrBr Zirconium(I) bromide

3.59

2.03

-1.09

-

-

-

-

-

18

ZrBr2O Zirconium(IV) oxide dibromide

4.09

-2.05

-1.09

-

-

-

-

-

18

NbO Niobium(I) oxide

2.93

0.19

1.18

-

-

-

-

-

18

NbC6H15O4 Niobium(V) tri-ethoxide oxide

0.20

1.27

1.57

-

-

-

-

-

18

NbOF Niobium(III) oxide fluoride

3.44

0.32

1.41

-

-

-

-

-

18

NbOF3 Niobium(V) oxide trifluoride

0.77

0.17

0.79

-

-

-

-

-

18

NbS Niobium(II) sulfide

4.09

-1.62

-0.42

-

-

-

-

-

18

NbClO Niobium(III) oxide chloride

4.32

-0.75

0.09

-

-

-

-

-

18

NbCl3O Niobium(V) oxide trichloride

0.87

0.36

0.74

-

-

-

-

-

18

NbBr3O Niobium(V) oxide tribromide

1.17

0.67

0.35

-

-

-

-

-

18

MoO2F2 Molybdenum(VI) difluoride dioxide

0.44

1.53

1.04

-

-

1.77

-

-

18

MoCl Molybdenum(I) chloride

3.91

0.70

1.08

-

-

1.21

-

-

18

MoCl2O2 Molybdenum(VI) dichloride dioxide

0.86

1.36

1.01

-

-

0.31

-

-

18

MoBr Molybdenum(I) bromide

4.22

-1.01

1.17

-

-

0.84

-

-

18

MoBr2O2 Molybdenum(VI) dibromide dioxide

1.43

1.63

1.23

-

-

-0.37

-

-

18

TcC11H11 Tc(Cp)(C6H6)

0.26

0.94

1.14

-

-

-

-

-

18

TcC8H5O3 Tc(Cp)(CO)3

3.89

-2.97

-3.16

-

-

-

-

-

18

TcOF Technetium(III) oxide fluoride

1.04

1.68

1.17

-

-

-

-

-

18

TcC5O5F Tc(CO)5F

2.80

0.34

1.25

-

-

-

-

-

18

TcCl Technetium(I) chloride

5.27

2.17

-1.86

-

-

-

-

-

18

TcC5ClO5 Tc(CO)5Cl

3.50

1.95

1.89

-

-

-

-

-

18

TcCl3 Technetium(III) trichloride

0.22

1.41

0.36

-

-

-

-

-

18

TcBr Technetium(I) bromide

5.23

1.75

-1.98

-

-

-

-

-

18

TcBrO Technetium(III) oxide bromide

1.85

-0.17

-0.09

-

-

-

-

-

18

TcC5BrO5 Tc(CO)5Br

3.27

2.59

2.31

-

-

-

-

-

18

RuC6H4O4 Ethylene ruthenium tetracarbonyl

1.63

0.33

-0.28

-

-

-

-

-

18

RuC10N4H10O6 Ru(C4H4N2COO)2(H2O)2

0.12

-0.01

-0.09

-

-

-

-

-

18

RuF Ruthenium(I) fluoride

4.14

0.76

0.28

-

-

-

-

-

18

RuOF2 Ruthenium(IV) oxide difluoride

1.89

-0.24

-1.49

-

-

-

-

-

18

RuF3 Ruthenium(III) trifluoride

2.02

1.06

0.16

-

-

-

-

-

18

RuC10PH15O4 Ru(CO)4(PEt3)

6.04

-1.69

-0.73

-

-

-

-

-

18

RuCl Ruthenium(I) chloride

4.39

-1.29

-2.71

-

-

-

-

-

18

RuCl2O Ruthenium(IV) oxide dichloride

0.78

0.25

-0.35

-

-

-

-

-

18

RuBr Ruthenium(I) bromide

4.18

-3.63

-2.91

-

-

-

-

-

18

RuBr2O Ruthenium(IV) oxide dibromide

0.10

0.49

0.75

-

-

-

-

-

18

RhO Rhodium(II) oxide

3.77

-0.38

1.31

-

-

-

-

-

18

RhF Rhodium(I) fluoride

4.00

0.90

-1.39

-

-

-

-

-

18

RhS Rhodium sulfide

3.05

7.52

4.01

-

-

-

-

-

18

RhCl Rhodium(i) chloride

4.13

0.07

-3.33

-

-

-

-

-

18

RhBr Rhodium(I) bromide

3.96

-0.76

-1.78

-

-

-

-

-

18

PdC2H6O Methyl methoxy palladium(II)

1.68

1.06

0.93

-

-

-

-

-

18

PdCH3F Methyl palladium fluoride

4.63

-0.71

-1.22

-

-

-

-

-

18

PdCH3Cl Methyl palladium chloride

6.16

0.20

-1.44

-

-

-

-

-

18

PdCl2 Palladium(II) dichloride

3.66

-3.66

1.00

-

-

-

-

-

18

PdC4N2H6Cl2 PdCl2(MeCN)2

11.32

0.72

1.69

-

-

-

-

-

18

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

1.65

-0.03

-1.37

-

-

-

-

-

18

PdBr2 Palladium(II) dibromide

3.03

-3.03

-3.03

-

-

-

-

-

18

AgCN Silver cyanide

7.36

0.48

-0.36

-

-

-

-

-

34

AgF Silver(I) fluoride

5.91

0.70

0.98

-

-

-

-

-

18

AgCl Silver(I) chloride

6.12

-0.02

0.43

-

-

-

-

-

18

AgBr Silver bromide

5.82

-0.61

-1.37

-

-

-

-

-

18

CdCH3F Methyl cadmium fluoride

3.20

1.53

0.42

-

-0.42

-

-0.78

0.14

18

CdCH3Cl Methyl cadmium chloride

3.40

0.33

-0.44

-

0.94

-

-1.63

0.29

18

InF Indium fluoride

3.40

3.60

-0.10

-

-1.32

-2.01

-

-1.82

37

InCH3SF2 InF2(CH3S)

4.00

-0.86

-0.89

-

0.77

0.67

-

0.64

18

InCl Indium chloride

3.80

4.38

0.54

-

0.12

-1.40

-

-0.35

37

SnC2H8 Dimethylstannane

0.78

-0.07

0.12

-

-0.16

-0.51

-

-0.25

43

SnC3H10 Trimethyltin hydride

0.67

-0.07

-0.06

-

-0.22

-0.47

-

-0.48

43

SnC9H14 Phenyltrimethylstannane

0.51

0.49

0.07

-

-0.18

0.36

-

-0.18

44

SnO Tin oxide

4.30

-1.33

-1.32

-

-1.38

0.39

-

-1.37

37

SnC2H6F2 Dimethyltin difluoride

4.50

-0.47

0.08

-

-0.71

-1.11

-

0.48

18

SnS Tin sulfide

3.20

1.76

0.48

-

-0.43

1.48

-

-0.09

37

SnC3H9Cl Trimethyltin chloride

3.50

0.57

0.60

-

0.52

0.68

-

0.05

45

SnC2H6Cl2 Dimethyltin dichloride

4.41

0.01

0.09

-

0.10

0.39

-

0.10

43

SnC3H9Br Trimethyltin bromide

3.45

-0.11

0.07

-

1.68

0.47

-

-0.29

45

SnC2H6Br2 Dimethyltin dibromide

3.60

0.07

-0.01

-

2.48

0.72

-

0.21

18

SbH3 Stibine

0.10

0.47

0.91

-

0.42

0.12

-

0.49

6

C3SbH9 Trimethyl stibine

1.00

-0.63

-0.39

-

-0.68

-0.57

-

-0.87

18

C2SbH6F Dimethyl antimony fluoride

2.90

1.15

0.96

-

0.30

-0.55

-

0.52

18

C2SbH6Cl Dimethyl antimony chloride

3.20

0.62

0.41

-

0.58

1.04

-

0.28

18

C4SbH10Cl Diethyl antimony chloride

3.40

0.30

0.04

-

0.17

0.69

-

-0.01

18

SnTe Tin telluride

2.20

3.40

-0.17

-

0.58

-1.44

-

6.79

37

HI Hydrogen iodide

0.44

1.80

0.64

0.96

0.53

0.83

0.49

0.57

6

LiI Lithium iodide

7.43

1.27

1.88

-

0.08

1.15

5.70

-0.24

17

CH3I Methyl iodide

1.65

0.38

-0.43

0.17

-0.21

-0.30

0.15

-0.28

6

C2H5I Iodoethane

1.91

0.54

-0.04

0.24

-0.08

-0.41

0.01

-0.50

6

C3H7I 1-Iodopropane

2.04

0.53

-0.16

0.15

-0.27

-0.50

-0.06

-0.58

6

C6H5I Iodobenzene

1.70

0.56

-0.08

-0.02

-0.91

-0.27

0.10

-0.10

6

CIF3 Trifluoroiodomethane

1.00

0.43

0.49

0.81

0.55

0.67

0.84

1.13

46

NaI Sodium iodide

9.21

0.88

1.18

-

-0.39

-0.52

0.13

-0.98

17

KI Potassium iodide

10.82

0.50

0.39

-

2.41

-0.69

-

-0.34

17

CaI Calcium monoiodide

4.60

0.98

-0.06

-

1.96

0.49

-

0.16

33

ScI Scandium(I) iodide

3.30

1.34

-3.28

-

-

-

-

-

18

ScIO Scandium(III) oxide iodide

5.56

-1.70

-5.38

-

-

-

-

-

18

TiI Titanium(I) iodide

4.01

-2.84

-3.45

-

-

-

-

-

18

VI Vanadium(I) iodide

5.20

-4.98

0.93

-

-

-

-

-

18

VIO2 Vanadium(V) iodide dioxide

3.32

-0.36

-2.82

-

-

-

-

-

18

CrI Chromium(I) iodide

4.37

0.11

0.28

-

-

-

-

-

18

MnI Manganese(I) iodide

4.25

0.50

-2.12

-

-

-

-

-

18

FeI Iron(I) iodide

4.20

0.23

-3.88

-

-

-

-

-

18

CoI Cobalt(I) iodide

2.32

-1.99

-0.74

-

-

-

-

-

18

CoIO Cobalt(III) oxide iodide

2.37

-1.99

0.67

-

-

-

-

-

18

NiI Nickel(I) iodide

3.65

-0.28

-2.26

-

-

-

-

-

18

NiCH3I Methyl nickel(II) iodide

3.04

5.03

-0.79

-

-

-

-

-

18

CuI Copper(I) iodide

3.96

2.80

-0.67

-

-

-

-

-

18

CuIO Copper(III) oxide iodide

3.04

2.08

1.72

-

-

-

-

-

18

GeH3I Iodogermane

1.81

2.36

0.33

-

0.75

-0.16

-

1.35

1

IBr Iodine bromide

0.74

0.02

-0.02

-

-0.21

-0.11

0.17

-0.02

42

RbI Rubidium iodide

11.48

-0.84

2.73

-

1.07

-0.17

-

-0.79

17

SrI Strontium iodide

3.50

7.76

0.89

-

2.58

-0.02

-

0.14

47

YI Yttrium(I) iodide

2.82

2.72

-1.40

-

-

-

-

-

18

NbI Niobium(I) iodide

4.50

-3.54

-2.72

-

-

-

-

-

18

MoI Molybdenum(I) iodide

4.12

0.69

0.78

-

-

1.28

-

-

18

TcI Technetium(I) iodide

5.43

1.85

0.64

-

-

-

-

-

18

TcIO Technetium(III) oxide iodide

2.12

-0.96

4.27

-

-

-

-

-

18

RuI Ruthenium(I) iodide

4.14

-3.46

-3.17

-

-

-

-

-

18

RuC6H5IO3 Ru(CO)3(C3H6)I

5.33

1.31

-0.54

-

-

-

-

-

18

RhI Rhodium(I) iodide

3.85

-1.14

0.54

-

-

-

-

-

18

AgI Silver(I) iodide

5.91

-0.12

-2.65

-

-

-

-

-

18

SnC3H9I Trimethyltin iodide

3.37

2.30

0.26

-

1.27

0.40

-

-1.01

45

CH2I2 Diiodomethane

1.62

0.08

-0.65

0.00

-0.41

-0.50

-0.21

-0.47

6

TiI2O Titanium(IV) oxide diiodide

2.72

0.35

-1.17

-

-

-

-

-

18

CrI2O2 Chromium(VI) diiodide dioxide

1.93

2.32

-1.70

-

-

-

-

-

18

MnI2O Manganese(IV) oxide diiodide

0.94

0.93

-0.51

-

-

-

-

-

18

SrH8I2O4 cis-Sr(II)(H2O)4.I2

5.40

3.84

-2.16

-

-4.15

-1.19

-

-5.35

18

ZrC10H10I2 Zr(IV)(Cp)2I2 (IDCPZR)

5.43

1.89

0.54

-

-

-

-

-

18

ZrI2O Zirconium(IV) oxide diiodide

3.78

-3.06

-2.32

-

-

-

-

-

18

MoI2O2 Molybdenum(VI) dioxide diiodide

1.92

0.52

0.54

-

-

-1.06

-

-

18

PdI2 Palladium(II) diiodide

2.38

-2.37

-0.33

-

-

-

-

-

18

SnC2H6I2 Dimethyltin diiodide

3.35

2.50

0.24

-

1.78

-2.03

-

-0.77

18

NbI3O Niobium(V) oxide triiodide

1.35

0.48

-0.16

-

-

-

-

-

18

TcI3 Technetium(III) triiodide

1.79

-0.47

-1.78

-

-

-

-

-

18

CsHO Cesium hydroxide

7.10

0.93

1.26

-

1.85

1.78

-

2.42

48

CsF Cesium fluoride

7.85

1.74

2.82

-

-4.19

1.46

-

2.29

17

CsH6O3F Cs(+)(H2O)3.F

4.90

-0.50

-0.36

-

3.53

1.38

-

5.21

18

CsCl Cesium chloride

10.36

1.71

1.56

-

2.09

1.53

-

2.39

17

CsH6ClO3 Cs(+)(H2O)3.Cl

5.80

1.22

-0.34

-

3.06

1.81

-

7.16

18

CsBr Cesium bromide

10.82

1.87

0.33

-

1.21

0.53

-

2.49

17

CsH6BrO3 Cs(+)(H2O)3.Br

5.90

1.44

0.38

-

2.44

0.35

-

7.38

18

CsI Cesium iodide

11.69

1.83

-1.86

-

0.72

-0.05

-

1.36

17

CsH6IO3 Cs(+)(H2O)3.I

6.60

2.80

-0.41

-

3.45

0.07

-

6.67

18

BaO Barium oxide

8.00

5.16

1.00

-

-1.92

-1.35

-

-2.20

1

BaI Barium monoiodide

5.97

6.97

-2.15

-

0.06

-1.34

-

-0.83

49

LaC3H9 Trimethyl lanthanum

3.94

-3.93

-3.91

-3.89

-3.89

-3.86

-

-

18

LaF Lanthanum(I) fluoride

2.46

10.66

12.71

11.89

12.18

12.37

-

-

18

LaOF Lanthanum(III) oxide fluoride

6.73

-6.09

-4.80

-6.71

-6.42

-6.30

-

-

18

LaF3 Lanthanum(III) trifluoride

1.63

-1.57

-1.23

-1.62

-1.61

-1.53

-

-

18

LaCl Lanthanum(I) chloride

5.54

14.08

28.06

10.69

11.09

11.35

-

-

18

LaClO Lanthanum(III) oxide chloride

7.36

-6.98

-4.91

-7.28

-7.08

-6.88

-

-

18

LaCl3 Lanthanum(III) trichloride

1.30

-1.24

-1.23

-1.23

-1.23

-1.23

-

-

18

LaBr3 Lanthanum(III) tribromide

0.75

-0.69

-0.68

-

-0.66

-0.67

-

-

18

HfOF2 Hafnium(IV) oxide difluoride

2.43

2.69

1.30

-

-

-

-

-

18

HfCl2O Hafnium(IV) oxide dichloride

1.86

2.34

0.66

-

-

-

-

-

18

HfBr Hafnium(I) bromide

1.43

2.94

-0.10

-

-

-

-

-

18

HfBr2O Hafnium(IV) oxide dibromide

2.51

1.39

0.14

-

-

-

-

-

18

HfI Hafnium(I) iodide

3.71

0.77

-1.26

-

-

-

-

-

18

HfI2O Hafnium(IV) oxide diiodide

2.51

0.89

-0.37

-

-

-

-

-

18

TaF Tantalum(I) fluoride

1.41

1.47

1.24

-

-

-

-

-

18

TaOF3 Tantalum(V) oxide trifluoride

1.25

-1.20

-0.84

-

-

-

-

-

18

TaCl3O Tantalum(V) oxide trichloride

1.11

-0.37

-1.00

-

-

-

-

-

18

TaBr3O Tantalum(V) oxide tribromide

1.37

0.01

-0.77

-

-

-

-

-

18

TaI3O Tantalum(V) oxide triiodide

1.52

-0.11

-1.03

-

-

-

-

-

18

WF Tungsten(I) fluoride

2.78

0.22

-2.12

-

-

-

-

-

18

WO2F2 Tungsten(VI) difluoride dioxide

1.12

-0.84

-0.07

-

-

-

-

-

18

WO2F2 Tungsten(VI) dioxide difluoride

1.20

0.78

0.80

-

-

-

-

-

18

WF5 Tungsten(V) pentafluoride

2.10

-0.94

-1.49

-

-

-

-

-

18

WSF3 Tungsten(VI) sulfide trifluoride

1.31

1.85

1.53

-

-

-

-

-

18

WCl Tungsten(I) chloride

2.99

1.33

-0.72

-

-

-

-

-

18

WCl2O2 Tungsten(VI) dichloride dioxide

1.87

-0.69

1.05

-

-

-

-

-

18

WCl2O2 Tungsten(VI) dioxide dichloride

1.92

-0.75

1.01

-

-

-

-

-

18

WCl4O Tungsten(VI) oxide tetrachloride

0.53

0.31

1.20

-

-

-

-

-

18

WBr Tungsten(I) bromide

2.85

-0.74

-0.18

-

-

-

-

-

18

WBr2O2 Tungsten(VI) dibromide dioxide

2.52

-0.53

0.37

-

-

-

-

-

18

WBr2O2 Tungsten(VI) dioxide dibromide

2.55

0.01

-0.20

-

-

-

-

-

18

WI Tungsten(I) iodide

2.75

3.70

-1.64

-

-

-

-

-

18

WI2O2 Tungsten(VI) diiodide dioxide

3.04

-2.53

-2.19

-

-

-

-

-

18

ReC11H11 Re(C5H5)(C6H6)

0.21

1.27

0.66

-

-

-

-

-

18

ReF Rhenium(I) fluoride

2.62

0.07

-0.38

-

-

-

-

-

18

ReC5O5F Re(CO)5F

2.39

-0.48

-0.23

-

-

-

-

-

18

ReCl Rhenium(I) chloride

2.80

-1.09

-0.16

-

-

-

-

-

18

ReCl3 Rhenium(III) trichloride

0.83

0.30

1.49

-

-

-

-

-

18

ReBr Rhenium(I) bromide

2.42

1.15

0.58

-

-

-

-

-

18

ReBrO Rhenium(III) oxide bromide

1.59

-0.20

1.27

-

-

-

-

-

18

ReC5BrO5 Re(CO)5Br

3.11

-1.81

-0.08

-

-

-

-

-

18

ReBr3 Rhenium(III) tribromide

0.52

1.22

1.59

-

-

-

-

-

18

ReI Rhenium(I) iodide

2.31

3.52

0.59

-

-

-

-

-

18

ReIO Rhenium(III) oxide iodide

1.92

-1.25

-0.63

-

-

-

-

-

18

ReC5IO5 Re(CO)5I

3.02

-0.59

-0.34

-

-

-

-

-

18

ReI3 Rhenium(III) triiodide

0.42

1.88

0.59

-

-

-

-

-

18

OsC6H4O4 Os(CO)4(C2H4)

1.51

0.63

0.10

-

-

-

-

-

18

OsOF2 Osmium(IV) oxide difluoride

0.49

0.74

1.30

-

-

-

-

-

18

OsC10PH15O4 Os(CO)4(PEt3)

6.51

-0.22

-1.56

-

-

-

-

-

18

OsCl2O Osmium(IV) oxide dichloride

0.35

-0.21

1.89

-

-

-

-

-

18

OsBr2O Osmium(IV) oxide dibromide

0.89

-0.36

0.00

-

-

-

-

-

18

OsC6H5IO3 Os(CO)3(C3H5)I

5.34

3.50

0.09

-

-

-

-

-

18

OsI2O Osmium(IV) oxide diiodide

1.33

-1.09

-0.26

-

-

-

-

-

18

IrF Iridium(I) fluoride

3.18

-2.43

-0.80

-

-

-

-

-

18

IrOF Iridium(III) oxide fluoride

0.09

0.04

1.82

-

-

-

-

-

18

IrCl Iridium(I) chloride

2.99

-0.47

-2.36

-

-

-

-

-

18

IrClO Iridium(III) oxide chloride

1.54

-1.19

0.07

-

-

-

-

-

18

IrBr Iridium(I) bromide

2.64

-0.49

-2.58

-

-

-

-

-

18

IrBrO Iridium(III) oxide bromide

2.30

-1.66

2.21

-

-

-

-

-

18

IrI Iridium(I) iodide

2.32

1.16

-0.89

-

-

-

-

-

18

IrIO Iridium(III) oxide iodide

3.04

-2.88

0.12

-

-

-

-

-

18

PtCH3F Methyl platinum(II) fluoride

3.56

-1.24

-0.94

-

-

-

-

-

18

PtOF2 Platinum(IV) oxide difluoride

1.72

0.74

2.30

-

-

-

-

-

18

PtCH3Cl Methyl platinum(II) chloride

3.26

-0.91

-0.84

-

-

-

-

-

18

PtCl2O Platinum(IV) oxide dichloride

1.02

0.37

1.23

-

-

-

-

-

18

PtCH3Br Methyl platinum(II) bromide

2.86

-0.54

-1.15

-

-

-

-

-

18

PtBr2O Platinum(IV) oxide dibromide

1.81

-0.03

0.88

-

-

-

-

-

18

PtCH3I Methyl platinum(II) iodide

2.54

-0.11

-1.00

-

-

-

-

-

18

PtI2O Platinum(IV) oxide diiodide

2.62

0.21

0.18

-

-

-

-

-

18

AuCH3 Methyl gold(I)

0.46

-0.20

-0.08

-

-

-

-

-

18

AuC3H9 Trimethyl gold(III)

1.78

-1.52

-1.37

-

-

-

-

-

18

AuNH2 Amino gold(I)

1.63

0.59

1.10

-

-

-

-

-

18

AuC2NH8 Dimethyl gold(III) amine

0.34

2.08

0.85

-

-

-

-

-

18

AuN3H6 Triamino gold(III)

3.02

-1.76

1.87

-

-

-

-

-

18

AuC2H7O Dimethyl gold(III) hydroxide

3.74

-1.00

-2.99

-

-

-

-

-

18

AuF Gold(I) fluoride

4.04

-0.28

1.43

-

-

-

-

-

18

AuCH3F2 Methyl gold(III) difluoride

2.46

-2.26

0.77

-

-

-

-

-

18

AuHSF2 Gold(III) difluoride thiol

1.60

-0.21

0.12

-

-

-

-

-

18

AuCl Gold(I) chloride

3.48

-0.14

-0.13

-

-

-

-

-

18

AuBr Gold(I) bromide

2.87

-0.56

-0.76

-

-

-

-

-

18

AuI Gold(I) iodide

2.21

0.52

-0.10

-

-

-

-

-

18

HgC2NH3 Methylmercuric cyanide

4.69

-0.66

-0.65

-

-0.62

-0.63

-0.34

-1.16

50

HgCH3Cl Methylmercuric chloride

3.36

-0.18

-0.06

-

-0.10

0.13

-0.85

0.06

1

HgC2H5Cl Ethylmercuric chloride

2.99

0.43

0.74

-

0.20

0.67

-0.44

0.38

1

HgCl2 Mercury dichloride

1.23

-1.23

-1.23

-

-1.23

-1.23

-1.23

-1.23

32

HgCH3Br Methylmercuric bromide

3.10

-0.13

-0.64

-

0.30

0.05

-0.45

0.11

1

HgC2H5Br Ethylmercuric bromide

2.80

0.41

0.07

-

0.59

0.47

-0.09

0.34

1

HgBr2 Mercury dibromide

0.95

-0.95

-0.95

-

-0.95

-0.95

-0.95

-0.95

32

HgCH3I Methylmercuric iodide

1.30

2.54

0.64

-

1.46

1.80

1.61

1.58

1

HgC2H5I Ethylmercuric iodide

3.04

1.09

-0.67

-

-0.25

0.16

-0.08

-0.28

1

TlCl Thallium chloride

4.54

0.87

1.26

-

0.65

2.99

-

2.84

1

TlBr Thallium bromide

4.49

0.28

0.79

-

0.41

1.85

-

2.39

1

TlI Thallium iodide

4.61

1.95

0.62

-

0.30

2.45

-

1.98

1

PbO Lead oxide

4.64

0.46

0.60

-

-0.87

0.35

-

-1.02

1

PbS Lead sulfide

3.59

-0.08

-0.57

-

-0.65

1.01

-

-0.34

1

PbC4H12S Pb(CH3)3(CH3S)

2.50

0.05

0.66

-

0.56

-0.30

-

-0.24

18

PbC3H9Cl Trimethyllead chloride

4.50

0.74

0.33

-

0.02

-0.66

-

0.07

21

PbSe Lead selenide

3.28

-0.22

1.57

-

-0.31

1.33

-

2.76

1

PbTe Lead telluride

2.73

2.09

0.74

-

-0.04

-1.26

-

6.11

1

BiH3 Bismuth trihydride

0.40

0.49

0.31

-

1.76

2.47

-

0.88

18

BiC2H6F Dimethyl bismuth fluoride

4.80

0.60

0.72

-

-0.62

3.27

-

-0.15

18

BiF3 Bismuth trifluoride

5.80

-4.98

0.15

-

0.49

-5.27

-

-5.70

18

BiC2H6Cl Dimethyl bismuth chloride

4.70

-0.12

-0.33

-

0.55

3.88

-

1.15

18

BiC4H10Cl Diethyl bismuth chloride

5.20

-0.32

-0.83

-

-0.07

2.07

-

0.99

18

BiCl3 Bismuth trichloride

4.60

0.22

-0.17

-

0.92

-4.55

-

-1.05

18

BiBr3 Bismuth tribromide

3.60

1.19

-0.39

-

2.25

-3.37

-

0.46

18


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26: P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).

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