Errors in I.P. (eV)

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Empirical Chemical Name

Expt.

PM7

PM6

H2 Hydrogen

15.40

-0.37

-0.36

a

Be Beryllium, atom

9.20

-1.24

-0.39

a

B4H10 Tetraborane(10)

11.50

-0.46

-0.31

c

B5H9 Pentaborane(9)

10.52

-0.07

-0.63

c

B5H11 Pentaborane(11)

10.70

-0.16

-0.28

a

B6H10 Hexaborane(10)

9.40

0.44

0.01

a

B10H14 Decaborane(14)

9.88

0.67

0.34

a

CH4 Methane

13.60

0.13

0.08

d

C2H2 Acetylene

11.40

0.22

0.19

a

C2H4 Ethylene

10.51

0.24

0.16

a

C2H6 Ethane

12.00

-0.03

-0.08

a

BeC2H6 Dimethylberyllium

10.67

0.81

0.26

e

C3 Carbon, trimer

11.10

-0.17

-0.39

a

C3H4 Allene

10.07

0.33

0.30

a

C3H4 Cyclopropene

9.86

0.31

0.22

f

C3H4 Propyne

10.37

0.39

0.36

d

C3H6 Cyclopropane

11.00

0.59

0.41

d

C3H6 Propene

9.88

0.24

0.16

g

C3H8 Propane

11.50

-0.11

-0.16

h

C4H2 Diacetylene

10.17

0.36

0.41

a

C4H4 CH2=C=C=CH2

9.10

0.55

0.52

a

C4H6 1,2-Butadiene

9.15

0.64

0.57

a

C4H6 1,3-Butadiene

9.08

0.53

0.50

d

C4H6 1-Butyne

10.20

0.43

0.42

a

C4H6 2-Butyne

9.60

0.45

0.42

a

C4H6 Cyclobutene

9.43

0.50

0.38

a

C4H8 1-Butene

9.70

0.33

0.27

a

C4H8 Cyclobutane

10.70

0.37

0.32

a

C4H10 Isobutane

11.40

-0.12

-0.19

h

C4H10 n-Butane, trans

11.20

-0.03

-0.06

a

BeC4H10 Diethylberyllium

9.46

0.88

0.60

e

C5H6 Cyclopentadiene

8.57

0.74

0.63

a

C5H8 Cyclopentene

9.18

0.32

0.25

a

C5H10 Cyclopentane

10.50

0.52

0.51

a

C5H12 n-Pentane

10.30

0.78

0.75

a

C5H12 Neopentane

11.30

0.08

0.04

h

BeC5H6 Cyclopentadienylberyllium hydride

9.64

0.25

-0.06

i

C6H6 Benzene

9.25

0.57

0.39

a

C6H10 Cyclohexene

10.30

-0.81

-0.90

a

C6H12 Cyclohexane

10.30

0.51

0.48

a

C7H8 Cycloheptatriene

8.50

0.51

0.39

a

C7H8 Toluene

8.82

0.61

0.42

d

C8H10 Ethylbenzene

8.80

0.65

0.47

a

C8H14 Bicyclo(2.2.2)-octane

9.45

0.93

0.89

a

C10H8 Naphthalene

8.15

0.80

0.73

a

C10H16 Adamantane

9.60

0.60

0.57

a

C14H10 Anthracene

8.16

0.23

0.21

a

NH3 Ammonia

10.85

-0.70

-0.75

d

CNH Hydrogen cyanide

13.60

0.20

-0.47

d

CNH5 Methylamine

9.60

-0.12

-0.19

a

C2NH3 Acetonitrile

12.21

0.56

0.56

a

C2NH3 Methyl isocyanide

11.32

0.28

0.17

a

C2NH5 Ethyleneimine (Azirane)

9.90

0.27

0.07

a

C2NH7 Dimethylamine

8.93

0.15

0.03

j

C2NH7 Ethylamine

9.50

0.02

-0.04

a

C3NH CH.C.CN

11.75

0.20

0.24

a

C3NH3 Acrylonitrile

10.91

0.37

0.34

a

C3NH5 Ethyl cyanide

11.90

0.38

0.40

a

C3NH9 Trimethylamine

8.54

0.28

0.11

j

C4NH5 Pyrrole

8.21

0.81

0.69

a

C5NH5 Pyridine

9.67

0.57

0.43

a

C6NH7 Aniline

7.70

0.62

0.52

a

C7NH5 Phenyl cyanide

9.70

0.63

0.48

a

N2 Nitrogen

15.60

-1.94

-2.73

a

CN2H2 Diazomethane

9.00

0.54

0.53

a

CN2H6 Methylhydrazine

9.30

-0.55

-0.72

a

C2N2 Cyanogen

13.36

0.43

0.22

a

CN3H3 Methyl Azide

9.81

0.11

0.13

a

H2O Water

12.62

-0.51

-0.72

d

Li2O Lithium oxide (Li2O)

6.20

1.61

1.85

a

CO Carbon monoxide

14.01

-1.68

-1.99

a

CH2O Formaldehyde

10.10

0.25

0.10

a

CH4O Methanol

10.96

-0.23

-0.43

a

BCH3O BH3CO

11.92

-0.29

-0.17

k

C2H2O Ketene

9.64

0.25

0.22

a

C2H4O Acetaldehyde

10.21

0.09

0.03

a

C2H4O Ethylene oxide

10.57

-0.02

-0.30

d

C2H6O Dimethyl ether

10.04

-0.09

-0.28

a

C2H6O Ethanol

10.60

-0.07

-0.21

a

C3H4O Acrolein

10.11

0.16

0.08

a

C3H6O Acetone

9.72

0.52

0.54

a

C3H6O Propanal

10.00

0.19

0.10

a

C4H4O Furan

8.88

0.67

0.66

a

C4H8O Butanal

9.83

0.35

0.27

a

C4H10O Diethyl ether

9.60

0.13

-0.01

a

C7H6O Benzaldehyde

9.70

0.47

0.36

a

C7H8O Anisole

8.40

0.57

0.43

a

CNHO Hydrogen isocyanate

11.60

-0.41

-0.37

a

CO2 Carbon dioxide

13.78

-1.02

-0.79

d

CH2O2 Formic acid

11.51

0.02

0.07

a

C2H2O2 trans Glyoxal

10.59

-0.32

-0.50

a

C2H4O2 Acetic acid

10.80

0.51

0.62

a

C2H4O2 Methyl formate

11.02

0.11

0.17

l

C2H6O2 Dimethyl peroxide

10.60

-1.24

-1.61

a

C3O2 Carbon suboxide

10.60

0.08

0.19

a

C3H4O2 beta-Propiolactone

10.60

0.44

0.59

a

C3H6O2 Methyl acetate

10.60

0.35

0.47

a

C3H6O2 Propionic acid

10.50

0.68

0.77

a

C5H8O2 Acetylacetone

9.15

1.20

1.26

a

C7H6O2 Benzoic acid

9.80

0.46

0.39

a

CNH3O2 Methyl nitrite

11.00

-0.58

-0.85

a

CNH3O2 Nitromethane

11.30

-0.06

0.13

a

C3NH7O2 Alanine

8.90

1.07

1.13

a

C6NH5O2 Nitrobenzene

9.90

0.83

0.72

a

O3 Ozone

12.75

-0.11

-1.22

e

C4H2O3 Malaic anhydride

10.84

0.70

0.84

a

C7H6O3 o-Salicylic acid

9.80

-0.24

-0.21

a

C2H2O4 Oxalic acid

11.20

-0.08

0.11

a

N2O4 Dinitrogen tetroxide

11.40

-0.19

-0.21

a

N2O5 Dinitrogen pentoxide

12.30

0.04

0.31

a

HF Hydrogen fluoride

16.06

-0.26

-0.24

m

LiF Lithium fluoride

11.30

0.09

1.10

n

CH3F Fluoromethane

13.31

-0.14

-0.04

o

C2HF Fluoroacetylene

11.30

0.34

0.29

a

C2H3F Fluoroethylene

10.58

0.26

0.23

a

C2H5F Fluoroethane

12.43

-0.32

-0.27

a

C3H7F 2-Fluoropropane

11.08

0.86

0.89

a

C6H5F Fluorobenzene

9.19

0.75

0.59

a

NOF Nitrosyl fluoride

12.94

-1.13

-1.53

p

C7H5O2F p-Fluorobenzoic acid

9.90

0.44

0.38

a

NO2F Fluorine nitrite

13.51

-0.77

-0.67

p

BeF2 Beryllium difluoride

14.50

0.68

0.38

a

CH2F2 Difluoromethane

13.17

0.02

0.19

o

C2F2 Difluoroacetylene

11.20

0.44

0.33

a

C2H2F2 gem-Difluoroethylene

10.72

0.08

0.07

a

C2H4F2 1,1-Difluoroethane

12.80

0.05

0.16

a

N2F2 trans-Difluorodiazene

13.40

-1.26

-1.87

q

OF2 Difluorine oxide

13.26

-1.39

-2.06

q

BF3 Boron trifluoride

15.70

-0.83

-0.44

a

CHF3 Trifluoromethane

14.80

-0.34

-0.26

a

C2HF3 Trifluoroethylene

10.54

0.44

0.41

a

C2H3F3 1,1,1-Trifluoroethane

13.80

0.27

0.33

a

C7H5F3 Trifluoromethylbenzene

9.68

0.78

0.62

a

NF3 Nitrogen trifluoride

13.73

-0.33

-0.91

a

C2HO2F3 Trifluoroacetic acid

12.00

0.21

0.26

a

CF4 Carbon tetrafluoride

16.23

-0.14

-0.19

a

C2F4 Tetrafluoroethylene

10.50

0.59

0.51

a

N2F4 Tetrafluorohydrazine

12.00

0.82

0.09

a

C6HF5 Pentafluorobenzene

9.75

0.99

0.84

a

C2F6 Hexafluoroethane

14.60

-0.34

-0.23

a

C6F6 Hexafluorobenzene

10.90

0.14

-0.02

a

C3OF6 Perfluoroacetone

12.10

0.07

-0.04

a

NaBO2 NaBO2

9.20

0.50

0.40

n

MgC10H10 Dicyclopentadienyl magnesium

11.00

-2.20

-2.39

a

MgF2 Magnesium difluoride

13.30

0.06

-0.47

n

AlC3H9 Trimethylaluminum

9.76

0.36

0.55

r

SiC2H6 Vinylsilane

10.40

0.36

0.08

a

SiC2H8 Dimethylsilane

11.20

0.16

-0.56

a

SiC2H8 Ethylsilane

10.18

0.66

0.17

n

SiC3H10 Trimethylsilane

10.70

0.39

-0.44

a

SiC4H12 Tetramethylsilane

9.80

1.05

0.13

a

SiH2F2 Difluorosilane

12.85

0.26

-1.29

s

SiF4 Silicon tetrafluoride

15.81

-0.24

-0.45

t

Si2C6NH19 Hexamethyldisilazane

8.66

-0.15

0.48

u

PH3 Phosphine

9.98

1.06

-0.25

v

CPH5 Methylphosphine

9.72

0.50

-0.42

a

C2PH7 Dimethylphosphine

9.10

0.47

-0.16

a

C3PH9 Trimethylphosphine

8.60

0.50

0.06

n

C3PH9O3 Trimethyl phosphite

9.00

0.77

0.61

a

PF3 Phosphorus trifluoride

9.71

2.22

1.80

v

POF3 Phosphorus oxyfluoride

12.77

-1.11

0.29

a

H2S Hydrogen sulfide (H2S)

10.43

-1.06

-0.99

n

CS Carbon sulfide

11.30

-0.59

-0.66

a

CH2S Thioformaldehyde

9.34

-0.57

-0.45

w

CH4S Thiomethanol

9.44

-0.58

-0.53

n

C2H2S Thioketene, H2CCS

8.89

-0.11

0.05

x

C2H4S Thiirane

8.87

0.06

0.15

n

C2H6S Dimethyl thioether

8.65

-0.23

-0.19

n

C2H6S Thioethanol

9.21

-0.37

-0.31

y

C3H6S Thietane

8.65

-0.06

0.02

z

C3H8S 1-Propanthiol

9.19

-0.34

-0.27

a

C3H8S Isopropanthiol

9.14

-0.32

-0.24

a

C4H4S Thiophene

8.95

0.09

0.10

n

C4H8S Tetrahydrothiophene

8.60

-0.21

-0.14

a

C4H10S Butanethiol

9.15

-0.31

-0.24

a

C6H6S Thiophenol

8.47

0.21

0.24

z

NS Sulfur nitride

8.87

0.09

1.72

a

CNHS Hydrogen isothiocyanate

9.94

-0.72

-0.61

a

C2NH3S Methyl isothiocyanate

9.37

-0.49

-0.37

a

C2NH3S Methyl thiocyanate

9.96

-0.59

-0.50

a

CSO Carbon oxysulfide

11.20

-1.01

-0.81

a

C2H4SO Thiolacetic acid

9.70

-0.02

0.17

a

C2H6SO Dimethyl sulfoxide

9.01

-0.39

-0.65

a

SO2 Sulfur dioxide

12.30

-2.22

-2.47

n

SO3 Sulfur trioxide

11.00

1.21

1.23

n

SF Sulfur fluoride

10.00

-0.52

-0.22

a

SF2 Sulfur difluoride

10.20

-0.87

-0.67

a

CSF2 Thiocarbonyl difluoride

10.46

-0.43

-0.33

a

SOF2 Thionyl fluoride

12.58

-2.14

-2.28

a

SO2F2 Sulfuryl fluoride

13.04

-0.26

-0.08

a

SF4 Sulfur tetrafluoride

12.05

-1.71

-1.67

a

SF6 Sulfur hexafluoride

15.70

0.04

0.05

a

PS Phosphorus sulfide

9.00

-0.50

0.77

a

H2S2 Hydrogen disulfide

10.01

-0.62

-0.46

aa

CS2 Carbon disulfide

10.08

-0.98

-0.72

n

C2H6S2 2,3-Dithiabutane

8.71

0.08

0.17

n

C2H6S2 Ethanedithiol-1,2

9.30

-0.27

-0.17

z

C2N2S2 S2(CN)2

11.05

-0.78

-0.63

a

S2F2 FSSF

10.68

-1.03

-0.77

a

C3H4S3 1,3-Dithiolan-2-thione

8.40

0.34

0.45

a

S8 S8

9.04

-0.15

-0.07

n

HCl Hydrogen chloride

12.75

-1.02

-1.16

m

LiCl Lithium chloride

9.57

0.26

0.35

a

CH3Cl Methyl chloride

11.30

-0.35

-0.60

a

C7H5ClO Benzoyl chloride

9.90

0.68

0.53

a

NClO Nitrosyl chloride

10.90

0.12

-0.30

a

NClO2 Nitryl chloride

11.40

0.47

0.58

a

ClF Chlorine fluoride

12.02

-0.29

-0.53

bb

BeClF Beryllium chloride fluoride

13.00

-1.20

-1.07

a

CH2ClF Fluorochloromethane

11.74

-0.43

-0.62

a

CHClF2 Difluorochloromethane

12.60

-0.76

-0.88

a

CClF3 Trifluorochloromethane

10.30

2.13

2.03

a

SClO2F SO2ClF

12.61

-0.18

-0.18

a

Li2Cl2 Lithium chloride, dimer

10.20

0.31

0.55

a

BeCl2 Beryllium dichloride

12.50

-0.63

-0.91

a

CH2Cl2 Dichloromethane

11.30

-0.08

-0.38

a

CCl2O Carbonyl chloride

11.84

0.10

-0.09

a

CHCl2F Fluorodichloromethane

12.00

-0.27

-0.63

a

CCl2F2 Difluorodichloromethane

12.30

-0.21

-0.56

a

MgCl2 Magnesium dichloride

10.50

0.87

0.81

a

SiH2Cl2 Dichlorosilane

11.70

0.03

-0.68

s

SiC2H6Cl2 Dichlorodimethylsilane

10.79

0.25

-0.26

a

SCl2 Sulfur dichloride

9.70

0.04

-0.12

a

SCl2O Thionyl chloride

11.10

-0.50

-0.70

a

SCl2O2 Sulfuryl chloride

12.40

0.05

-0.03

a

S2Cl2 ClSSCl

9.40

0.52

0.45

a

BCl3 Boron trichloride

11.62

0.20

-0.09

a

CCl3 Trichloromethyl

8.28

1.25

0.89

a

CHCl3 Chloroform

11.48

0.14

-0.18

a

B3N3H3Cl3 B3N3Cl3H3

10.55

0.06

0.16

cc

CCl3F Fluorotrichloromethane

11.90

0.15

-0.29

a

AlCl3 Aluminum trichloride

12.01

-0.99

-0.53

a

PCl3 Phosphorus trichloride

10.50

0.28

0.05

a

PCl3O Phosphorus oxychloride

11.85

-0.67

0.33

a

LiAlCl4 LiAlCl4

10.50

0.40

0.77

a

SiCl4 Silicon tetrachloride

11.79

0.07

-0.22

dd

PCl5 Phosphorus pentachloride

10.80

-0.05

0.75

a

C2Cl6 Hexachloroethane

11.20

0.67

0.19

a

KBO2 KBO2

8.62

0.89

0.61

a

KCl Potassium chloride

8.44

0.82

-0.08

a

TiCl4 Titanium tetrachloride

11.70

-0.35

0.09

a

ZnC2H6 Dimethyl zinc

9.40

-0.71

0.13

a

ZnC4H10 Diethyl zinc

8.60

-0.34

0.36

a

ZnCl2 Zinc dichloride

11.87

-0.60

-0.48

ee

GeH4 Germane

11.31

0.69

0.85

ff

GeC4H12 Tetramethylgermanium

9.29

0.94

0.90

gg

GeC7H18 t-Butyltrimethylgermane

8.98

0.11

0.12

gg

GeC8H20 Tetraethylgermanium

9.30

0.21

0.25

a

GeO Germanium oxide

11.25

-2.55

-2.14

a

GeF4 Germanium tetrafluoride

16.06

-2.63

-1.57

a

GeC3H9Cl Trimethylchlorogermane

10.50

-0.26

-0.22

hh

GeCl4 Germanium tetrachloride

11.88

-0.24

0.14

t

Ge2C6H18 Hexamethyl digermane

8.18

0.70

0.29

gg

Ge3NH9 Trigermylamine

9.20

-0.95

-1.25

a

AsH3 Arsine

10.58

-0.79

-1.02

a

C3AsH9 Trimethylarsine

8.65

0.02

-0.04

a

AsF3 Arsenic trifluoride

12.30

-0.97

-1.47

a

AsCl3 Arsenic trichloride

10.55

0.27

0.07

a

As4O6 Arsenic trioxide dimer

10.01

0.03

-0.83

a

H2Se Hydrogen selenide

9.88

-1.59

-1.12

a

C2H6Se Dimethylselenium

8.40

-0.52

-0.20

a

C4H4Se Selenophene

8.78

-0.45

0.03

a

C4H8Se Tetrahydroselenophene

8.14

-0.31

-0.01

a

SeCl2 Selenium dichloride

9.50

-0.62

-0.30

a

CSe2 Carbon diselenide

9.25

-1.38

-0.47

a

Se2Cl2 ClSeSeCl

9.81

-1.04

-0.62

a

HBr Hydrogen bromide

11.71

-1.06

-0.57

m

LiBr Lithium bromide

9.43

-0.46

-0.23

a

CH3Br Bromomethane

10.53

-0.32

0.08

a

C2H3Br Bromoethylene

9.90

0.06

0.32

a

C2H5Br Bromoethane

10.28

-0.16

0.19

a

C3H7Br 1-Bromopropane

10.18

-0.06

0.30

a

C6H5Br Bromobenzene

9.25

0.35

0.40

a

C2H3BrO Acetyl bromide

10.55

0.01

0.34

dd

CBrF3 Bromotrifluoromethane

12.10

-0.61

-0.10

a

NaBr Sodium bromide

8.31

0.85

0.09

a

KBr Potassium bromide

7.85

0.97

0.05

a

GeC3H9Br Trimethylbromogermane

10.00

-0.25

0.03

hh

Br2 Bromine

10.70

-0.20

0.01

a

Li2Br2 Lithium bromide, dimer

10.05

-0.69

-0.49

a

CH2Br2 Dibromomethane

10.50

-0.14

0.10

a

CBr2F2 Difluorodibromomethane

11.18

-0.18

-0.07

a

C2Br2F4 1,2-Dibromotetrafluoroethane

11.44

-0.15

0.07

a

ZnBr2 Zinc dibromide

10.89

-0.60

0.18

a

SeBr2 Selenium dibromide

9.17

-0.41

-0.25

a

CHBr3 Bromoform

10.50

0.07

0.25

a

PBr3 Phosphorus tribromide

10.00

-0.18

-0.21

a

GaBr3 Gallium tribromide

10.94

-0.02

0.32

a

RbCl Rubidium chloride

8.50

0.34

0.06

a

RbBr Rubidium bromide

7.94

0.14

0.12

a

CdC2H6 Dimethyl cadmium

8.80

1.60

-0.20

a

CdC4H10 Diethyl cadmium

8.20

1.14

-0.13

a

CdF2 Cadmium difluoride

13.18

0.77

-0.98

a

CdCl2 Cadmium dichloride

11.30

0.20

-0.23

a

CdBr2 Cadmium dibromide

10.58

-0.02

-0.10

a

InCl Indium chloride

9.71

-0.21

0.17

a

InBr3 Indium tribromide

10.30

0.44

1.09

a

SnH4 Tin tetrahydride (stannane)

9.20

2.19

2.15

ii

SnC4H12 Tetramethyltin

8.90

1.64

1.33

a

SnC8H20 Tetraethyltin

8.90

0.89

0.52

a

SnF2 Tin difluoride

8.00

3.28

1.68

a

SnS Tin sulfide

9.40

-0.46

-0.30

a

SnC3H9Cl Trimethyltin chloride

9.88

0.60

0.61

jj

SnCl2 Tin dichloride

10.10

0.48

-0.54

kk

SnCl4 Tin tetrachloride

11.90

0.06

0.35

t

SnGeC6H18 GeMe3-SnMe3

8.20

0.99

0.51

ll

SnSe Tin selenide

9.00

-0.31

0.07

a

SnC3H9Br Trimethyltin bromide

9.60

0.19

0.54

jj

SnBr2 Tin dibromide

9.80

0.06

-0.65

a

SnBr4 Tin tetrabromide

11.00

-0.02

0.50

dd

SbH3 Stibine

9.51

0.60

-0.47

a

C3SbH9 Trimethylstibine

8.48

0.46

0.19

a

C18SbH15 Triphenylstibine

8.08

0.92

0.70

a

SbF3 Antimony trifluoride

12.61

-0.42

-0.81

a

SbCl3 Antimony trichloride

10.70

0.39

-0.04

a

TeSe Selenium telluride

8.80

-0.89

-0.73

a

SnTe Tin telluride

8.61

-0.54

-0.09

a

HI Hydrogen iodide

10.39

-0.84

-0.20

v

LiI Lithium iodide

8.44

0.39

-0.35

a

CH3I Methyl iodide

9.50

-0.48

0.38

a

C2H5I Iodoethane

9.34

-0.37

0.39

a

C3H7I 1-Iodopropane

9.27

-0.30

0.47

a

C3H7I 2-Iodopropane

9.40

-0.48

0.17

a

C4H9I 1-Butyl iodide

9.20

-0.24

0.54

a

C6H5I Iodobenzene

8.70

0.17

0.71

a

C6H11I Iodocyclohexane

8.91

0.00

0.68

a

C7H7I Benzyl iodide

8.91

0.05

0.40

a

CIF3 Trifluoroiodomethane

10.45

-0.54

0.56

a

NaI Sodium iodide

7.64

0.96

-0.21

a

ICl Iodine chloride

10.10

-0.57

0.14

mm

GaI Gallium iodide

9.00

-0.10

0.50

a

IBr Iodine bromide

9.85

-0.42

0.33

mm

RbI Rubidium iodide

7.30

1.17

-0.36

a

Li2I2 Lithium iodide, dimer

9.23

-0.16

-0.88

a

CH2I2 Diiodomethane

9.46

-0.31

0.29

a

C2I2 Diiodoacetylene

9.03

-0.23

0.83

nn

MgI2 Magnesium diiodide

9.57

0.03

0.21

a

CaI2 Calcium diiodide

10.10

-0.68

-0.74

a

ZnI2 Zinc diiodide

9.73

-0.18

0.43

a

SrI2 Strontium diiodide

10.00

-0.75

-0.63

a

GaI3 Gallium triiodide

9.51

0.34

0.73

a

GeI4 Germanium tetraiodide

9.42

0.48

0.86

a

CsF Cesium fluoride

9.70

0.35

-0.52

a

CsAlF4 Cesium tetrafluoroaluminate

13.12

-1.22

-

a

CsCl Cesium chloride

7.84

1.06

0.73

a

CsBr Cesium bromide

8.00

0.32

0.31

a

CsI Cesium iodide

7.20

0.70

0.76

a

BaCl2 Barium dichloride

10.00

0.42

0.08

a

HgC2H6 Dimethylmercury

9.33

0.80

-0.15

oo

HgC4H10 Diethylmercury

8.45

1.04

-0.06

oo

HgC6H14 Di-n-propylmercury

8.29

1.25

0.24

oo

HgC12H10 Diphenylmercury

8.30

1.46

1.03

a

HgCH3Cl Methylmercuric chloride

10.88

0.15

-0.49

pp

HgC2H5Cl Ethylmercuric chloride

10.22

0.55

-0.59

qq

HgC3H7Cl n-Propylmercuric chloride

10.15

0.65

-0.45

qq

HgCl2 Mercury dichloride

11.37

0.13

-0.08

pp

HgCH3Br Methylmercuric bromide

9.25

0.94

0.71

pp

HgBr2 Mercury dibromide

10.62

-0.10

-0.10

pp

HgI2 Mercury diiodide

9.50

0.06

0.39

pp

Hg2 Mercury, dimer

9.40

1.13

1.86

a

TlF Thallium fluoride

10.80

0.89

0.45

a

TlCl Thallium chloride

9.89

0.87

0.05

a

TlI Thallium iodide

8.47

0.32

0.40

a

LiPb Lithium plumbide

6.40

0.86

-0.16

a

PbC4H12 Tetramethyllead

8.90

1.48

0.65

rr

PbC7H18 t-Butyltrimethyllead

7.99

1.16

0.29

gg

PbC8H20 Tetraethyllead

8.13

1.46

0.77

rr

PbC10H10 Bicyclopentadienyllead (plumbocene)

7.53

1.22

0.67

a

PbO Lead oxide

9.08

0.73

0.44

ss

PbO2 Lead dioxide

8.87

2.09

1.64

ss

PbF2 Lead difluoride

11.84

0.21

-0.74

tt

PbCl2 Lead dichloride

10.34

0.32

0.07

uu

PbBr2 Lead dibromide

9.85

0.21

-0.18

uu

PbTe Lead telluride

8.04

-1.15

0.47

a

PbI2 Lead diiodide

8.90

0.32

-0.05

uu

Pb2C6H18 Hexamethyldiplumbane

7.41

1.10

0.69

gg

LiBi Lithium bismuthide

6.00

-2.50

-2.66

a

BiC5H5 C5H5Bi (Bismin)

7.90

0.11

0.10

a

BiC18H15 Triphenylbismuth

7.45

1.70

1.37

a

BiF3 Bismuth trifluoride

12.00

0.22

0.07

a

Bi2 Bismuth, dimer

7.30

0.75

-0.71

a


a: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.

b: C. H. Wu, J. Chem. Phys., 91, 546 (1989).

c: D. R. Lloyd, N. Lynaugh, P. J. Roberts, M. F. Guest, J. Chem. Soc. Faraday Trans. 1, 1382 (1975).

d: D. W. Turner, C. Baker, A. D. Baker, C. R. Brundle, "Molecular Photoelectron Spectroscopy," Wiley-Interscience, London, 1970.

e: D. B. Chambers, G. E. Coates, F. Glonkling, J. Chem. Soc., A. 741 (1970).

f: P. Bischof, E. Heilbronner, Helv. Chim. Acta, 53, 1677 (1970).

g: A. Katrib, J. W. Rabalais, J. Phys. Chem., 77, 2358 (1973).

h: J. N. Murrell, W. Schmidt, J. Chem. Soc., Faraday Trans. 2, 68, 1709 (1972).

i: M. J. S. Dewar, H. S. Rzepa, J. Am. Chem. Soc., 100, 777 (1989).

j: J. P. Maier, D. W. Turner, J. Chem. Soc., Faraday Trans. 2, 69, 521 (1973).

k: D. R. Lloyd, N. Lynaugh, Chem. Comm. 1545 (1970).

l: D. A. Sweigart, D. W. Turner, J. Am. Chem. Soc., 94, 5592 (1972).

m: D. C. Frost, C. A. McDowell, D. A. Vroom, J. Chem. Phys., 46, 4255 (1967).

n: H. M. Rosenstock, K. Draxl, B. W. Steiner, J. T. Herron, "Energetics of Gaseous Ions," J. Phys. Ref. Data, 6 Suppl. 1 (1977).

o: M. S. Banna, B. E. Mills, D. W. Davis, D. A. Shirley, J. Chem. Phys., 61, 4780 (1974).

p: D. C. Frost, S. T. Lee, C. A. McDowell, N. P. C. Westwood, J. Electron Spectrosc. Relat. Phenom., 7, 331 (1975).

q: C. F. Brundle, M. B. Robin, N. A. Kuebler, H. Basch, J. Am. Chem. Soc., 94, 1451 (1972).

r: G. K. Baker, M. F. Lappert, J. B. Pedley, G. J. Sharp, N. P. C. Westwood, J. Chem. Soc. Dalton Trans., 1765, (1975).

s: D. C. Frost, F. G. Herring, A. Katrib, R. A. N. McLean, J. E. Drake, N. P. C. Westwood, Can. J. Chem., 49, 4033 (1971).

t: P. J. Bassett, D. R. Lloyd, J. Chem. Soc. A, 641 (1971).

u: J. B. Pedley, G. Rylance, "Sussex-N.P.L. Computer Analysed Thermochemical Data: Organic and Organometallic Compounds," Sussex University, 1977.

v: "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.

w: B. Solouki, P. Rosmus, H. Bock, Chem. Phys. Lett., 98, 6054 (1976).

x: H. Bock, B. Solouki, G. Bert, P. Rosmus, J. Am. Chem. Soc., 99, 1663 (1977).

y: I. Omura, K. Higasi, H. Baba, Bull. Chem. Soc. Japan, 29, 504 (1956).

z: G. Gleiter, J. Spanget-Larsen, "Topics in Current Chemistry," 86, 139 (1979).

aa: B. Solouki, H. Bock, Inorg. Chem., 16, 665 (1977).

bb: C. P. Anderson, G. Mamantov, W. E. Bull, F. A. Grimm, J. C. Carver, T. A. Carlson, Chem. Phys. Lett., 12, 137 (1971).

cc: K. Siegbahn, D. A. Allison, J. H. Allison, Handbook of Spectroscopy, W. J. Robinson, Ed.,CRC Press, Cleveland, Oh, (1974).

dd: J. C. Green, M. L. H. Green, P. J. Joachim, A. F. Orchard, D. W. Turner, Philos. Trans. R. Soc. London, Ser. A, 111, A268 (1970).

ee: B. G. Cooksey, J. H. D. Eland, C. J. Danby, J. Chem. Soc., Faraday Trans. 2 69, 1558 (1973).

ff: B. P. Pullen, T. A. Carlson, W. E. Moddeman, G. K. Schweitzer, J. Chem. Phys., 53, 768 (1970).

gg: M. F. Lappert, J. B. Pedley, J. Simpson, T. R. Spalding, J. Organomet. Chem., 29, 195 (1971).

hh: J. R. Drake, K. Gorzelska, J. Electron Spectrosc., 21, 1981 (1981).

ii: F. E. Saalfeld, H. Svec, J. Inorg. Chem., 2, 46 (1963).

jj: A. Flamini, E. Semprini, F. Stefani, S. Sorriso, G. Cardaci, J. Chem. Soc., Dalton Trans., 731 (1976).

kk: "Gmelins Handbuch der anorganischen Chemie", Zinn, Thiel C1, Verlag Chemie, GMBH, Weinheim, 1972.

ll: J. C. Baldwin, M. F. Lappert, J. B. Pedley, J. S. Poland, J. Chem. Soc., Dalton Trans., 1943 (1972).

mm: K. H. Hellwege, A. M. Hellwege, Eds. "Molecular Constants from Microwave Spectroscopy," Landolt-Bornstein, New Series II; Springer-Verlag; Berlin, Vol. 4, (1967).

nn: E. Heilbronner, V. Hornung, E. Kloster-Jensen, Helv. Chim. Acta, 53, 331 (1970).

oo: Tl. P. Fahler, J. Ulman, W. A. Nugent, J. K. Kochi, Inorg. Chem. 15, 2544 (1976).

pp: J. H. D. Elan, Int. J. Mass Spect. Ion Phys. 4, 37 (1970).

qq: V. N. Baidin, Y. V. Chizhov, N. M. Timoshenko, O. K. Sokolikova, Yu. K. Grishin, Yu. A. Ustynyuk, J. Struct. Chem. (Engl. Transl.) 22, 616 (1981).

rr: J. K. Kochi, "Organometallic Mechanisms and Catalysis"; Academic Press: New York, 1978, p 454.

ss: K. F. Zmbov, M. Miletic, Adv. Mass Spect., 7A, 573 (1978).

tt: I. Novak, A. W. Potts, J. Chem. Soc., Dalton Trans., 2211 (1983).

uu: I. Novak, A. W. Potts, J. Electron Spect. Rel. Phenom. 33, 1 (1984).