Date: Sun Jul 12 11:36:03 2020 Errors in I.P.

Errors in I.P. (eV)

Empirical

Name

Expt.

PM7

PM6-D3H4

PM6

PM6-DH2X

PM6-DH+

RM1

Ref.

H2 Hydrogen

15.40

-0.37

-0.36

-0.36

-0.36

-0.36

-0.37

1

B4H10 Tetraborane(10)

11.50

-0.46

-0.28

-0.32

-0.32

-0.32

-

2

B5H9 Pentaborane(9)

10.52

-0.07

-0.69

-0.63

-0.63

-0.63

-

2

B5H11 Pentaborane(11)

10.70

-0.16

-0.34

-0.29

-0.29

-0.29

-

1

B6H10 Hexaborane(10)

9.40

0.44

-0.03

0.00

0.00

0.00

-

1

B10H14 Decaborane(14)

9.88

0.67

0.33

0.34

0.34

0.33

-

1

CH4 Methane

13.60

0.13

-0.09

0.08

0.08

0.08

-0.38

3

C2H2 Acetylene

11.40

0.22

0.19

0.19

0.19

0.19

-0.03

1

C2H4 Ethylene

10.51

0.24

0.14

0.17

0.17

0.17

-0.13

1

C2H6 Ethane

12.00

-0.03

-0.13

-0.08

-0.08

-0.08

-0.34

1

BeC2H6 Dimethylberyllium

10.67

0.78

0.11

0.26

0.26

0.26

-

4

C3 Carbon, trimer

11.10

-0.17

-0.39

-0.39

-0.39

-0.39

0.07

1

C3H4 Allene

10.07

0.33

0.29

0.30

0.30

0.30

-0.08

1

C3H4 Cyclopropene

9.86

0.31

0.23

0.22

0.22

0.22

-0.16

5

C3H4 Propyne

10.37

0.39

0.35

0.36

0.36

0.36

0.29

3

C3H6 Cyclopropane

11.00

0.59

0.36

0.41

0.41

0.41

0.30

3

C3H6 Propene

9.88

0.24

0.14

0.16

0.16

0.16

-0.03

6

C3H8 Propane

11.50

-0.11

-0.15

-0.16

-0.16

-0.16

-0.31

7

C4H2 Diacetylene

10.17

0.36

0.41

0.41

0.41

0.41

0.16

1

C4H4 CH2=C=C=CH2

9.10

0.55

0.50

0.52

0.52

0.52

0.10

1

C4H6 1,2-Butadiene

9.15

0.64

0.57

0.57

0.57

0.57

0.38

1

C4H6 1,3-Butadiene

9.08

0.53

0.48

0.50

0.50

0.50

0.16

3

C4H6 1-Butyne

10.20

0.43

0.43

0.42

0.42

0.42

0.34

1

C4H6 2-Butyne

9.60

0.45

0.40

0.42

0.42

0.42

0.52

1

C4H6 Cyclobutene

9.43

0.50

0.39

0.38

0.38

0.38

0.14

1

C4H8 1-Butene

9.70

0.33

0.26

0.27

0.27

0.27

0.08

1

C4H8 Cyclobutane

10.70

0.37

0.35

0.32

0.32

0.32

0.05

1

C4H10 Isobutane

11.40

-0.12

-0.22

-0.19

-0.19

-0.19

-0.15

7

C4H10 n-Butane, trans

11.20

-0.03

-0.04

-0.07

-0.07

-0.07

-0.17

1

BeC4H10 Diethylberyllium

9.46

0.84

0.53

0.59

0.59

0.59

-

4

C5H6 Cyclopentadiene

8.57

0.74

0.63

0.63

0.63

0.63

0.42

1

C5H8 Cyclopentene

9.18

0.32

0.26

0.25

0.25

0.25

0.12

1

C5H10 Cyclopentane

10.50

0.52

0.55

0.51

0.51

0.51

0.31

1

C5H12 n-Pentane

10.30

0.78

0.79

0.74

0.74

0.74

0.67

1

C5H12 Neopentane

11.30

0.08

-0.03

0.04

0.04

0.04

0.24

7

BeC5H6 Cyclopentadienylberyllium hydride

9.64

0.25

-0.07

-0.06

-0.06

-0.06

-

8

C6H6 Benzene

9.25

0.57

0.39

0.39

0.39

0.39

0.18

1

C6H10 Cyclohexene

10.30

-0.81

-0.89

-0.90

-0.90

-0.90

-0.94

1

C6H12 Cyclohexane

10.30

0.51

0.43

0.48

0.48

0.48

0.57

1

C7H8 Cycloheptatriene

8.50

0.51

0.40

0.39

0.39

0.39

0.37

1

C7H8 Toluene

8.82

0.61

0.41

0.42

0.42

0.42

0.32

3

C8H10 Ethylbenzene

8.80

0.65

0.47

0.47

0.47

0.47

0.39

1

C8H14 Bicyclo(2.2.2)-octane

9.45

0.93

0.87

0.89

0.89

0.89

1.07

1

C10H8 Naphthalene

8.15

0.80

0.73

0.73

0.73

0.73

0.45

1

C10H16 Adamantane

9.60

0.60

0.56

0.57

0.57

0.57

0.80

1

C14H10 Anthracene

8.16

0.23

0.21

0.21

0.21

0.21

-0.12

1

NH3 Ammonia

10.85

-0.70

-0.97

-0.75

-0.75

-0.75

-1.02

3

CNH Hydrogen cyanide

13.60

0.20

-0.47

-0.47

-0.47

-0.47

0.06

3

CNH5 Methylamine

9.60

-0.12

-0.28

-0.18

-0.18

-0.18

-0.26

1

C2NH3 Acetonitrile

12.21

0.56

0.53

0.56

0.56

0.56

0.52

1

C2NH3 Methyl isocyanide

11.32

0.28

0.14

0.17

0.17

0.17

0.55

1

C2NH5 Ethyleneimine (Azirane)

9.90

0.27

0.06

0.07

0.07

0.07

0.17

1

C2NH7 Dimethylamine

8.93

0.15

-0.01

0.03

0.03

0.03

0.24

9

C2NH7 Ethylamine

9.50

0.02

-0.13

-0.04

-0.04

-0.04

-0.02

1

C3NH CH.C.CN

11.75

0.20

0.24

0.24

0.24

0.24

0.04

1

C3NH3 Acrylonitrile

10.91

0.37

0.32

0.34

0.34

0.34

0.00

1

C3NH5 Ethyl cyanide

11.90

0.38

0.41

0.40

0.40

0.40

0.18

1

C3NH9 Trimethylamine

8.54

0.28

0.08

0.12

0.12

0.11

0.60

9

C4NH5 Pyrrole

8.21

0.81

0.69

0.69

0.69

0.69

0.36

1

C5NH5 Pyridine

9.67

0.57

0.43

0.43

0.43

0.43

0.14

1

C6NH7 Aniline

7.70

0.62

0.52

0.52

0.52

0.52

0.37

1

C7NH5 Phenyl cyanide

9.70

0.63

0.48

0.48

0.48

0.48

0.24

1

N2 Nitrogen

15.60

-1.94

-2.74

-2.74

-2.74

-2.74

-2.29

1

CN2H2 Diazomethane

9.00

0.54

0.51

0.53

0.53

0.53

0.03

1

CN2H6 Methylhydrazine

9.30

-0.55

-0.78

-0.72

-0.72

-0.72

-0.69

1

C2N2 Cyanogen

13.36

0.43

0.22

0.22

0.22

0.22

0.51

1

CN3H3 Methyl Azide

9.81

0.11

0.12

0.13

0.13

0.13

0.08

1

H2O Water

12.62

-0.51

-0.75

-0.71

-0.71

-0.71

-0.36

3

Li2O Lithium oxide (Li2O)

6.20

1.61

1.85

1.85

1.85

1.85

-

1

CO Carbon monoxide

14.01

-1.68

-1.99

-1.99

-1.99

-1.99

-0.99

1

CH2O Formaldehyde

10.10

0.25

0.10

0.10

0.10

0.10

0.46

1

CH4O Methanol

10.96

-0.23

-0.45

-0.43

-0.43

-0.43

0.00

1

BCH3O BH3CO

11.92

-0.29

-0.17

-0.18

-0.18

-0.18

-

10

C2H2O Ketene

9.64

0.25

0.20

0.22

0.22

0.22

-0.16

1

C2H4O Acetaldehyde

10.21

0.09

0.01

0.03

0.03

0.03

0.36

1

C2H4O Ethylene oxide

10.57

-0.02

-0.30

-0.30

-0.30

-0.30

0.49

3

C2H6O Dimethyl ether

10.04

-0.09

-0.31

-0.28

-0.28

-0.28

0.41

1

C2H6O Ethanol

10.60

-0.07

-0.21

-0.21

-0.21

-0.21

0.09

1

C3H4O Acrolein

10.11

0.16

0.08

0.08

0.08

0.08

0.41

1

C3H6O Acetone

9.72

0.52

0.51

0.54

0.54

0.54

0.85

1

C3H6O Propanal

10.00

0.19

0.09

0.10

0.10

0.10

0.44

1

C4H4O Furan

8.88

0.67

0.66

0.66

0.66

0.66

0.34

1

C4H8O Butanal

9.83

0.35

0.26

0.27

0.27

0.27

0.61

1

C4H10O Diethyl ether

9.60

0.13

-0.01

-0.01

-0.01

-0.01

0.61

1

C7H6O Benzaldehyde

9.70

0.47

0.36

0.36

0.36

0.36

0.07

1

C7H8O Anisole

8.40

0.57

0.42

0.43

0.43

0.43

0.43

1

CNHO Hydrogen isocyanate

11.60

-0.41

-0.37

-0.37

-0.37

-0.37

-0.37

1

CO2 Carbon dioxide

13.78

-1.02

-0.79

-0.79

-0.79

-0.79

-0.87

3

CH2O2 Formic acid

11.51

0.02

0.07

0.07

0.07

0.07

0.14

1

C2H2O2 trans Glyoxal

10.59

-0.32

-0.50

-0.50

-0.50

-0.50

-0.15

1

C2H4O2 Acetic acid

10.80

0.51

0.60

0.62

0.62

0.62

0.68

1

C2H4O2 Methyl formate

11.02

0.11

0.15

0.17

0.17

0.17

0.36

11

C2H6O2 Dimethyl peroxide

10.60

-1.24

-1.63

-1.60

-1.60

-1.60

-0.47

1

C3O2 Carbon suboxide

10.60

0.08

0.19

0.19

0.19

0.19

-0.21

1

C3H4O2 beta-Propiolactone

10.60

0.44

0.57

0.59

0.59

0.59

0.63

1

C3H6O2 Methyl acetate

10.60

0.35

0.45

0.47

0.47

0.47

0.65

1

C3H6O2 Propionic acid

10.50

0.68

0.76

0.77

0.77

0.77

0.86

1

C5H8O2 Acetylacetone

9.15

1.20

1.25

1.26

1.26

1.26

1.45

1

C7H6O2 Benzoic acid

9.80

0.46

0.39

0.39

0.39

0.39

0.06

1

CNH3O2 Methyl nitrite

11.00

-0.58

-0.87

-0.85

-0.85

-0.85

-0.05

1

CNH3O2 Nitromethane

11.30

-0.06

0.10

0.12

0.12

0.12

0.42

1

C3NH7O2 Alanine

8.90

1.07

1.07

1.13

1.13

1.14

1.03

1

C6NH5O2 Nitrobenzene

9.90

0.83

0.72

0.72

0.72

0.72

0.42

1

O3 Ozone

12.75

-0.11

-1.22

-1.22

-1.22

-1.22

-0.19

4

C4H2O3 Maleic anhydride

10.84

0.70

0.84

0.84

0.84

0.84

1.04

1

C7H6O3 o-Salicylic acid

9.80

-0.19

-0.20

-0.21

-0.21

-0.21

-0.55

1

C2H2O4 Oxalic acid

11.20

0.05

0.11

0.11

0.11

0.11

0.37

1

N2O4 Dinitrogen tetroxide

11.40

-0.19

-0.22

-0.22

-0.22

-0.22

-0.25

1

N2O5 Dinitrogen pentoxide

12.30

0.04

0.30

0.30

0.30

0.30

0.92

1

HF Hydrogen fluoride

16.06

-0.26

-0.24

-0.24

-0.24

-0.24

-0.44

12

LiF Lithium fluoride

11.30

0.09

1.10

1.10

1.10

1.10

-

13

CH3F Fluoromethane

13.31

-0.14

-0.09

-0.04

-0.04

-0.04

-0.79

14

C2HF Fluoroacetylene

11.30

0.34

0.29

0.29

0.29

0.29

0.04

1

C2H3F Fluoroethylene

10.58

0.26

0.22

0.23

0.23

0.23

-0.29

1

C2H5F Fluoroethane

12.43

-0.32

-0.27

-0.26

-0.26

-0.26

-0.71

1

C3H7F 2-Fluoropropane

11.08

0.86

0.84

0.88

0.88

0.88

0.65

1

C6H5F Fluorobenzene

9.19

0.75

0.59

0.59

0.59

0.59

0.27

1

NOF Nitrosyl fluoride

12.94

-1.13

-1.53

-1.53

-1.53

-1.53

-0.44

15

C7H5O2F p-Fluorobenzoic acid

9.90

0.44

0.38

0.38

0.38

0.38

-0.04

1

NO2F Fluorine nitrite

13.51

-0.77

-0.67

-0.67

-0.67

-0.67

-0.40

15

BeF2 Beryllium difluoride

14.50

0.70

0.38

0.38

0.38

0.38

-

1

CH2F2 Difluoromethane

13.17

0.02

0.21

0.19

0.19

0.19

-0.68

14

C2F2 Difluoroacetylene

11.20

0.44

0.34

0.34

0.34

0.34

0.16

1

C2H2F2 gem-Difluoroethylene

10.72

0.08

0.07

0.07

0.07

0.07

-0.55

1

C2H4F2 1,1-Difluoroethane

12.80

0.05

0.10

0.15

0.15

0.14

-0.39

1

N2F2 trans-Difluorodiazene

13.40

-1.26

-1.87

-1.87

-1.87

-1.87

-1.24

16

OF2 Difluorine oxide

13.26

-1.39

-2.06

-2.06

-2.06

-2.06

-0.15

16

BF3 Boron trifluoride

15.70

-0.83

-0.44

-0.44

-0.44

-0.44

-

1

CHF3 Trifluoromethane

14.80

-0.34

-0.27

-0.27

-0.27

-0.27

-0.57

1

C2HF3 Trifluoroethylene

10.54

0.44

0.41

0.41

0.41

0.41

-0.15

1

C2H3F3 1,1,1-Trifluoroethane

13.80

0.27

0.25

0.32

0.32

0.32

0.14

1

C7H5F3 Trifluoromethylbenzene

9.68

0.78

0.62

0.62

0.62

0.62

0.41

1

NF3 Nitrogen trifluoride

13.73

-0.33

-0.91

-0.91

-0.91

-0.91

-0.16

1

C2HO2F3 Trifluoroacetic acid

12.00

0.21

0.27

0.27

0.27

0.27

0.55

1

CF4 Carbon tetrafluoride

16.23

-0.14

-0.19

-0.19

-0.19

-0.19

0.65

1

C2F4 Tetrafluoroethylene

10.50

0.59

0.51

0.51

0.51

0.51

0.09

1

N2F4 Tetrafluorohydrazine

12.00

0.82

0.08

0.08

0.08

0.08

0.54

1

C6HF5 Pentafluorobenzene

9.75

0.99

0.83

0.83

0.83

0.83

0.53

1

C2F6 Hexafluoroethane

14.60

-0.34

-0.23

-0.24

-0.24

-0.23

-0.36

1

C6F6 Hexafluorobenzene

10.90

0.14

-0.02

-0.02

-0.02

-0.02

-0.25

1

C3OF6 Perfluoroacetone

12.10

0.07

-0.04

-0.04

-0.04

-0.04

0.54

1

NaBO2 NaBO2

9.20

0.50

0.40

0.40

0.40

0.40

-

13

MgC10H10 Dicyclopentadienyl magnesium

11.00

-2.20

-2.39

-2.39

-2.39

-2.39

-

1

MgF2 Magnesium difluoride

13.30

0.06

-0.47

-0.47

-0.47

-0.47

-

13

AlC3H9 Trimethylaluminum

9.76

0.34

0.44

0.55

0.55

0.55

-

17

SiC2H6 Vinylsilane

10.40

0.31

0.06

0.08

0.08

0.08

-

1

SiC2H8 Dimethylsilane

11.20

0.31

-0.71

-0.57

-0.57

-0.57

-

1

SiC2H8 Ethylsilane

10.18

0.75

0.10

0.17

0.17

0.18

-

13

SiC3H10 Trimethylsilane

10.70

0.53

-0.56

-0.44

-0.44

-0.44

-

1

SiC4H12 Tetramethylsilane

9.80

1.18

0.03

0.13

0.13

0.14

-

1

SiH2F2 Difluorosilane

12.85

0.29

-1.29

-1.29

-1.29

-1.29

-

18

SiF4 Silicon tetrafluoride

15.81

-0.10

-0.46

-0.46

-0.46

-0.46

-

19

Si2C6NH19 Hexamethyldisilazane

8.66

0.06

0.47

0.48

0.48

0.48

-

20

PH3 Phosphine

9.98

1.21

-0.27

-0.25

-0.25

-0.25

0.01

21

CPH Methinophosphine

10.79

1.81

0.33

0.33

0.33

0.33

-0.10

1

CPH5 Methylphosphine

9.72

0.55

-0.43

-0.41

-0.41

-0.41

-0.23

1

C2PH7 Dimethylphosphine

9.10

0.44

-0.18

-0.16

-0.16

-0.16

-0.01

1

C3PH9 Trimethylphosphine

8.60

0.41

0.04

0.06

0.06

0.06

0.26

13

C3PH9O3 Trimethyl phosphite

9.00

0.34

0.58

0.61

0.61

0.61

0.44

1

PF3 Phosphorus trifluoride

9.71

1.74

1.79

1.79

1.79

1.79

0.66

21

POF3 Phosphorus oxyfluoride

12.77

-1.14

0.28

0.28

0.28

0.28

-0.21

1

H2S Hydrogen sulfide (H2S)

10.43

-1.06

-0.99

-0.99

-0.99

-0.99

-0.63

13

CS Carbon sulfide

11.30

-0.59

-0.70

-0.70

-0.70

-0.70

-0.33

1

CH2S Thioformaldehyde

9.34

-0.57

-0.45

-0.45

-0.45

-0.45

-0.32

22

CH4S Thiomethanol

9.44

-0.58

-0.52

-0.52

-0.52

-0.52

-0.15

13

C2H2S Thioketene, H2CCS

8.89

-0.11

0.04

0.05

0.05

0.05

-0.22

23

C2H4S Thiirane

8.87

0.06

0.16

0.15

0.15

0.15

0.37

13

C2H6S Dimethyl thioether

8.65

-0.23

-0.18

-0.19

-0.19

-0.19

0.21

13

C2H6S Thioethanol

9.21

-0.37

-0.30

-0.31

-0.31

-0.31

0.05

24

C3H6S Thietane

8.65

-0.06

0.03

0.02

0.02

0.02

0.27

25

C3H8S 1-Propanthiol

9.19

-0.34

-0.27

-0.27

-0.27

-0.27

0.08

1

C3H8S Isopropanthiol

9.14

-0.32

-0.24

-0.24

-0.24

-0.24

0.13

1

C4H4S Thiophene

8.95

0.09

0.09

0.10

0.10

0.10

0.17

13

C4H8S Tetrahydrothiophene

8.60

-0.21

-0.13

-0.14

-0.14

-0.14

0.18

1

C4H10S Butanethiol

9.15

-0.31

-0.23

-0.24

-0.24

-0.24

0.12

1

C6H6S Thiophenol

8.47

0.21

0.24

0.24

0.24

0.24

0.24

25

NS Sulfur nitride

8.87

0.09

1.72

1.72

1.72

1.72

0.28

1

CNHS Hydrogen isothiocyanate

9.94

-0.72

-0.62

-0.62

-0.62

-0.62

-0.62

1

C2NH3S Methyl isothiocyanate

9.37

-0.49

-0.38

-0.37

-0.37

-0.37

-0.27

1

C2NH3S Methyl thiocyanate

9.96

-0.59

-0.49

-0.49

-0.49

-0.49

-0.34

1

CSO Carbon oxysulfide

11.20

-1.01

-0.81

-0.81

-0.81

-0.81

-0.73

1

C2H4SO Thiolacetic acid

9.70

-0.02

0.16

0.16

0.16

0.16

0.43

1

C2H6SO Dimethyl sulfoxide

9.01

-0.39

-0.65

-0.65

-0.65

-0.65

0.08

1

SO2 Sulfur dioxide

12.30

-2.22

-2.50

-2.50

-2.50

-2.50

-2.02

13

SO3 Sulfur trioxide

11.00

1.21

1.23

1.23

1.23

1.23

2.91

13

SF Sulfur fluoride

10.00

-0.52

-0.22

-0.22

-0.22

-0.22

-0.05

1

SF2 Sulfur difluoride

10.20

-0.87

-0.68

-0.68

-0.68

-0.68

-0.43

1

CSF2 Thiocarbonyl difluoride

10.46

-0.43

-0.33

-0.33

-0.33

-0.33

-0.13

1

SOF2 Thionyl fluoride

12.58

-2.14

-2.29

-2.29

-2.29

-2.29

-1.84

1

SO2F2 Sulfuryl fluoride

13.04

-0.26

-0.08

-0.08

-0.08

-0.08

1.08

1

SF4 Sulfur tetrafluoride

12.05

-1.71

-1.68

-1.68

-1.68

-1.68

-2.04

1

SF6 Sulfur hexafluoride

15.70

0.04

0.12

0.12

0.12

0.12

2.25

1

PS Phosphorus sulfide

9.00

-0.77

0.77

0.77

0.77

0.77

-0.09

1

H2S2 Hydrogen disulfide

10.01

-0.62

-0.47

-0.47

-0.47

-0.47

-0.28

26

CS2 Carbon disulfide

10.08

-0.98

-0.72

-0.72

-0.72

-0.72

-0.80

13

C2H6S2 2,3-Dithiabutane

8.71

0.08

0.17

0.17

0.17

0.16

0.71

13

C2H6S2 Ethanedithiol-1,2

9.30

-0.27

-0.17

-0.17

-0.17

-0.17

0.14

25

C2N2S2 S2(CN)2

11.05

-0.78

-0.64

-0.64

-0.64

-0.65

-0.27

1

S2F2 FSSF

10.68

-1.03

-0.75

-0.75

-0.75

-0.75

-0.20

1

C3H4S3 1,3-Dithiolan-2-thione

8.40

0.34

0.45

0.45

0.45

0.45

0.50

1

S8 S8

9.04

-0.15

-0.06

-0.07

-0.07

-0.07

0.91

13

HCl Hydrogen chloride

12.75

-1.02

-1.16

-1.16

-1.16

-1.16

-0.72

12

LiCl Lithium chloride

9.57

0.26

0.36

0.36

0.36

0.36

-

1

CH3Cl Methyl chloride

11.30

-0.35

-0.61

-0.60

-0.60

-0.60

-0.22

1

C7H5ClO Benzoyl chloride

9.90

0.68

0.53

0.54

0.52

0.54

0.27

1

NClO Nitrosyl chloride

10.90

0.12

-0.30

-0.30

-0.16

-0.30

0.49

1

NClO2 Nitryl chloride

11.40

0.47

0.58

0.58

0.59

0.58

1.01

1

ClF Chlorine fluoride

12.02

-0.29

-0.52

-0.52

-0.52

-0.52

-0.18

27

BeClF Beryllium chloride fluoride

13.00

-1.18

-1.07

-1.07

-1.07

-1.07

-

1

CH2ClF Fluorochloromethane

11.74

-0.43

-0.61

-0.61

-0.61

-0.61

-0.37

1

CHClF2 Difluorochloromethane

12.60

-0.76

-0.89

-0.89

-0.89

-0.89

-0.65

1

CClF3 Trifluorochloromethane

10.30

2.13

2.03

2.03

2.03

2.03

2.46

1

SClO2F SO2ClF

12.61

-0.18

-0.18

-0.18

-0.18

-0.18

0.68

1

Li2Cl2 Lithium chloride, dimer

10.20

0.31

0.54

0.54

0.54

0.56

-

1

BeCl2 Beryllium dichloride

12.50

-0.60

-0.91

-0.91

-0.91

-0.91

-

1

CH2Cl2 Dichloromethane

11.30

-0.08

-0.38

-0.38

-0.38

-0.38

0.04

1

CCl2O Carbonyl chloride

11.84

0.10

-0.09

-0.09

-0.13

-0.09

0.11

1

CHCl2F Fluorodichloromethane

12.00

-0.27

-0.63

-0.63

-0.63

-0.63

-0.36

1

CCl2F2 Difluorodichloromethane

12.30

-0.21

-0.56

-0.56

-0.56

-0.56

-0.23

1

MgCl2 Magnesium dichloride

10.50

0.87

0.81

0.81

0.81

0.81

-

1

SiH2Cl2 Dichlorosilane

11.70

0.06

-0.68

-0.67

-0.67

-0.68

-

18

SiC2H6Cl2 Dichlorodimethylsilane

10.79

0.39

-0.33

-0.25

-0.25

-0.25

-

1

SCl2 Sulfur dichloride

9.70

0.04

-0.11

-0.11

-0.11

-0.11

0.40

1

SCl2O Thionyl chloride

11.10

-0.49

-0.70

-0.70

-0.70

-0.70

0.26

1

SCl2O2 Sulfuryl chloride

12.40

0.05

-0.03

-0.03

-0.05

-0.03

0.81

1

S2Cl2 ClSSCl

9.40

0.52

0.43

0.44

0.44

0.43

1.15

1

BCl3 Boron trichloride

11.62

0.20

-0.11

-0.11

-0.11

-0.11

-

1

CCl3 Trichloromethyl

8.28

1.25

0.89

0.89

0.89

0.89

1.27

1

CHCl3 Chloroform

11.48

0.14

-0.19

-0.19

-0.19

-0.19

0.07

1

B3N3H3Cl3 B3N3Cl3H3

10.55

0.06

0.16

0.16

0.15

0.16

-

28

CCl3F Fluorotrichloromethane

11.90

0.15

-0.29

-0.29

-0.29

-0.29

0.03

1

AlCl3 Aluminum trichloride

12.01

-0.99

-0.53

-0.53

-0.53

-0.53

-

1

PCl3 Phosphorus trichloride

10.50

-0.25

0.05

0.05

0.05

0.05

0.06

1

PCl3O Phosphorus oxychloride

11.85

-1.02

0.33

0.33

0.36

0.33

1.36

1

LiAlCl4 LiAlCl4

10.50

0.38

0.77

0.77

0.77

0.77

-

1

SiCl4 Silicon tetrachloride

11.79

0.20

-0.22

-0.22

-0.22

-0.21

-

29

PCl5 Phosphorus pentachloride

10.80

-0.14

0.75

0.75

0.75

0.75

1.67

1

C2Cl6 Hexachloroethane

11.20

0.67

0.19

0.19

0.19

0.19

0.35

1

KBO2 KBO2

8.62

0.89

0.61

0.61

0.61

0.61

-

1

KCl Potassium chloride

8.44

0.82

-0.08

-0.08

-0.08

-0.08

-

1

ZnC2H6 Dimethyl zinc

9.40

-0.69

0.00

0.12

0.12

0.13

-

1

ZnC4H10 Diethyl zinc

8.60

-0.33

0.30

0.36

0.36

0.37

-

1

ZnCl2 Zinc dichloride

11.87

-0.58

-0.48

-0.48

-0.48

-0.48

-

30

GeH4 Germane

11.31

0.69

0.85

0.86

0.86

0.86

-

31

GeC4H12 Tetramethylgermanium

9.29

0.94

0.81

0.90

0.90

0.90

-

32

GeC7H18 t-Butyltrimethylgermane

8.98

0.11

0.12

0.12

0.12

0.12

-

32

GeC8H20 Tetraethylgermanium

9.30

0.21

0.23

0.26

0.26

0.25

-

1

GeO Germanium oxide

11.25

-2.55

-2.14

-2.14

-2.14

-2.14

-

1

GeF4 Germanium tetrafluoride

16.06

-2.63

-1.57

-1.57

-1.57

-1.57

-

1

GeC3H9Cl Trimethylchlorogermane

10.50

-0.26

-0.25

-0.22

-0.22

-0.22

-

33

GeCl4 Germanium tetrachloride

11.88

-0.24

0.14

0.14

0.14

0.14

-

19

Ge2C6H18 Hexamethyl digermane

8.18

0.70

0.29

0.30

0.30

0.28

-

32

Ge3NH9 Trigermylamine

9.20

-0.95

-1.25

-1.25

-1.25

-1.25

-

1

AsH3 Arsine

10.58

-1.04

-1.04

-1.02

-1.02

-1.02

-

1

C3AsH9 Trimethylarsine

8.65

-0.22

-0.06

-0.04

-0.04

-0.05

-

1

AsF3 Arsenic trifluoride

12.30

-1.27

-1.47

-1.47

-1.47

-1.47

-

1

AsCl3 Arsenic trichloride

10.55

0.25

0.07

0.07

0.07

0.07

-

1

As4O6 Arsenic trioxide dimer

10.01

-0.25

-0.83

-0.83

-0.83

-0.83

-

1

H2Se Hydrogen selenide

9.88

-1.59

-1.12

-1.12

-1.12

-1.12

-

1

C2H6Se Dimethylselenium

8.40

-0.52

-0.20

-0.20

-0.20

-0.20

-

1

C4H4Se Selenophene

8.78

-0.45

0.03

0.03

0.03

0.03

-

1

C4H8Se Tetrahydroselenophene

8.14

-0.30

-0.01

-0.01

-0.01

-0.01

-

1

SeCl2 Selenium dichloride

9.50

-0.62

-0.30

-0.30

-0.30

-0.30

-

1

CSe2 Carbon diselenide

9.25

-1.38

-0.47

-0.47

-0.47

-0.47

-

1

Se2Cl2 ClSeSeCl

9.81

-1.04

-0.61

-0.62

-0.62

-0.62

-

1

HBr Hydrogen bromide

11.71

-1.06

-0.57

-0.57

-0.57

-0.57

-0.52

12

LiBr Lithium bromide

9.43

-0.46

-0.23

-0.23

-0.23

-0.23

-

1

CH3Br Bromomethane

10.53

-0.32

0.07

0.08

0.08

0.08

-0.02

1

C2H3Br Bromoethylene

9.90

0.06

0.32

0.32

0.32

0.32

0.17

1

C2H5Br Bromoethane

10.28

-0.16

0.19

0.19

0.19

0.19

0.09

1

C3H7Br 1-Bromopropane

10.18

-0.06

0.30

0.30

0.30

0.30

0.20

1

C6H5Br Bromobenzene

9.25

0.35

0.40

0.40

0.40

0.40

0.24

1

C2H3BrO Acetyl bromide

10.55

0.01

0.32

0.33

0.33

0.33

0.20

29

CBrF3 Bromotrifluoromethane

12.10

-0.61

-0.10

-0.10

-0.10

-0.10

-0.19

1

NaBr Sodium bromide

8.31

0.85

0.09

0.09

0.09

0.09

-

1

KBr Potassium bromide

7.85

0.97

0.05

0.05

0.05

0.05

-

1

GeC3H9Br Trimethylbromogermane

10.00

-0.25

0.03

0.03

0.03

0.04

-

33

Br2 Bromine

10.70

-0.20

0.01

0.01

0.01

0.01

-0.11

1

Li2Br2 Lithium bromide, dimer

10.05

-0.69

-0.50

-0.50

-0.50

-0.48

-

1

CH2Br2 Dibromomethane

10.50

-0.14

0.10

0.10

0.10

0.10

-0.05

1

CBr2F2 Difluorodibromomethane

11.18

-0.18

-0.07

-0.07

-0.07

-0.07

-0.26

1

C2Br2F4 1,2-Dibromotetrafluoroethane

11.44

-0.15

0.08

0.08

0.08

0.15

-0.56

1

ZnBr2 Zinc dibromide

10.89

-0.58

0.18

0.18

0.18

0.18

-

1

SeBr2 Selenium dibromide

9.17

-0.41

-0.25

-0.25

-0.25

-0.25

-

1

CHBr3 Bromoform

10.50

0.07

0.25

0.25

0.25

0.25

0.06

1

PBr3 Phosphorus tribromide

10.00

-0.30

-0.20

-0.20

-0.20

-0.21

0.21

1

GaBr3 Gallium tribromide

10.94

-0.02

0.32

0.32

0.32

0.32

-

1

RbCl Rubidium chloride

8.50

0.34

0.07

0.07

0.07

0.07

-

1

RbBr Rubidium bromide

7.94

0.14

0.12

0.12

0.12

0.12

-

1

CdC2H6 Dimethyl cadmium

8.80

1.60

-0.30

-0.20

-0.20

-0.20

-

1

CdC4H10 Diethyl cadmium

8.20

1.14

-0.17

-0.12

-0.12

-0.12

-

1

CdF2 Cadmium difluoride

13.18

0.77

-0.98

-0.98

-0.98

-0.98

-

1

CdCl2 Cadmium dichloride

11.30

0.20

-0.23

-0.23

-0.23

-0.23

-

1

CdBr2 Cadmium dibromide

10.58

-0.02

-0.10

-0.10

-0.10

-0.10

-

1

InCl Indium chloride

9.71

-0.21

0.18

0.18

0.18

0.18

-

1

InBr3 Indium tribromide

10.30

0.44

1.09

1.09

1.09

1.09

-

1

SnH4 Tin tetrahydride (stannane)

9.20

2.19

2.11

2.11

2.11

2.11

-

34

SnC4H12 Tetramethyltin

8.90

1.64

1.23

1.33

1.33

1.33

-

1

SnC8H20 Tetraethyltin

8.90

0.89

0.48

0.52

0.52

0.52

-

1

SnF2 Tin difluoride

8.00

3.28

1.67

1.67

1.67

1.67

-

1

SnS Tin sulfide

9.40

-0.45

-0.30

-0.30

-0.30

-0.30

-

1

SnC3H9Cl Trimethyltin chloride

9.88

0.60

0.58

0.61

0.61

0.62

-

35

SnCl2 Tin dichloride

10.10

0.48

-0.55

-0.55

-0.55

-0.55

-

36

SnCl4 Tin tetrachloride

11.90

0.06

0.35

0.35

0.35

0.35

-

19

SnGeC6H18 GeMe3-SnMe3

8.20

0.99

0.50

0.50

0.50

0.49

-

37

SnSe Tin selenide

9.00

-0.31

0.07

0.07

0.07

0.07

-

1

SnC3H9Br Trimethyltin bromide

9.60

0.19

0.53

0.54

0.54

0.54

-

35

SnBr2 Tin dibromide

9.80

0.06

-0.65

-0.65

-0.65

-0.66

-

1

SnBr4 Tin tetrabromide

11.00

-0.02

0.50

0.50

0.50

0.50

-

29

SbH3 Stibine

9.51

0.64

-0.48

-0.47

-0.47

-0.47

-

1

C3SbH9 Trimethylstibine

8.48

0.49

0.23

0.20

0.20

0.20

-

1

C18SbH15 Triphenylstibine

8.08

0.95

0.73

0.71

0.72

0.73

-

1

SbF3 Antimony trifluoride

12.61

-0.28

-0.81

-0.81

-0.81

-0.81

-

1

SbCl3 Antimony trichloride

10.70

0.42

-0.04

-0.04

-0.04

-0.05

-

1

TeSe Selenium telluride

8.80

-0.90

-0.73

-0.73

-0.73

-0.73

-

1

SnTe Tin telluride

8.61

-0.54

-0.09

-0.09

-0.09

-0.09

-

1

HI Hydrogen iodide

10.39

-0.84

-0.20

-0.20

-0.20

-0.20

-0.45

21

LiI Lithium iodide

8.44

0.39

-0.35

-0.35

-0.35

-0.35

-

1

CH3I Methyl iodide

9.50

-0.48

0.37

0.38

0.38

0.38

0.00

1

C2H5I Iodoethane

9.34

-0.37

0.38

0.38

0.38

0.38

0.11

1

C3H7I 1-Iodopropane

9.27

-0.30

0.47

0.47

0.47

0.47

0.19

1

C3H7I 2-Iodopropane

9.40

-0.48

0.17

0.17

0.17

0.17

0.01

1

C4H9I 1-Butyl iodide

9.20

-0.24

0.54

0.54

0.54

0.54

0.26

1

C6H5I Iodobenzene

8.70

0.17

0.71

0.71

0.71

0.71

0.35

1

C6H11I Iodocyclohexane

8.91

0.00

0.67

0.68

0.68

0.68

0.50

1

C7H7I Benzyl iodide

8.91

0.05

0.40

0.40

0.40

0.41

0.34

1

CIF3 Trifluoroiodomethane

10.45

-0.54

0.56

0.56

0.56

0.56

0.23

1

NaI Sodium iodide

7.64

0.96

-0.21

-0.21

-0.21

-0.21

-

1

ICl Iodine chloride

10.10

-0.57

0.16

0.16

0.16

0.16

0.06

38

GaI Gallium iodide

9.00

-0.10

0.49

0.49

0.49

0.49

-

1

IBr Iodine bromide

9.85

-0.42

0.33

0.33

0.33

0.33

0.29

38

RbI Rubidium iodide

7.30

1.17

-0.37

-0.36

-0.36

-0.36

-

1

Li2I2 Lithium iodide, dimer

9.23

-0.16

-0.90

-0.90

-0.90

-0.87

-

1

CH2I2 Diiodomethane

9.46

-0.31

0.29

0.29

0.29

0.30

-0.14

1

C2I2 Diiodoacetylene

9.03

-0.23

0.83

0.83

0.83

0.83

0.09

39

MgI2 Magnesium diiodide

9.57

0.03

0.21

0.21

0.21

0.21

-

1

CaI2 Calcium diiodide

10.10

-0.52

-0.73

-0.73

-0.73

-0.73

-

1

ZnI2 Zinc diiodide

9.73

-0.19

0.43

0.43

0.43

0.44

-

1

SrI2 Strontium diiodide

10.00

-0.75

-0.63

-0.63

-0.63

-0.63

-

1

GaI3 Gallium triiodide

9.51

0.34

0.73

0.73

0.73

0.73

-

1

GeI4 Germanium tetraiodide

9.42

0.48

0.86

0.86

0.86

0.86

-

1

CsF Cesium fluoride

9.70

0.35

-0.52

-0.52

-0.52

-0.52

-

1

CsAlF4 Cesium tetrafluoroaluminate

13.12

-1.20

-

-

-

-

-

1

CsCl Cesium chloride

7.84

1.06

0.73

0.73

0.73

0.73

-

1

CsBr Cesium bromide

8.00

0.31

0.31

0.31

0.31

0.31

-

1

CsI Cesium iodide

7.20

0.69

0.76

0.76

0.76

0.76

-

1

BaCl2 Barium dichloride

10.00

0.42

0.08

0.08

0.08

0.08

-

1

HgC2H6 Dimethylmercury

9.33

0.80

-0.31

-0.14

-0.14

-0.14

-

40

HgC4H10 Diethylmercury

8.45

1.04

-0.13

-0.06

-0.06

-0.07

-

40

HgC6H14 Di-n-propylmercury

8.29

1.25

0.16

0.24

0.24

0.24

-

40

HgC12H10 Diphenylmercury

8.30

1.46

1.03

1.03

1.03

1.03

-

1

HgCH3Cl Methylmercuric chloride

10.88

0.15

-0.63

-0.49

-0.49

-0.50

-

41

HgC2H5Cl Ethylmercuric chloride

10.22

0.55

-0.67

-0.60

-0.60

-0.60

-

42

HgC3H7Cl n-Propylmercuric chloride

10.15

0.65

-0.51

-0.43

-0.43

-0.45

-

42

HgCl2 Mercury dichloride

11.37

0.13

-0.07

-0.07

-0.07

-0.07

-

41

HgCH3Br Methylmercuric bromide

9.25

0.94

0.59

0.71

0.71

0.71

-

41

HgBr2 Mercury dibromide

10.62

-0.10

-0.10

-0.10

-0.10

-0.10

-

41

HgI2 Mercury diiodide

9.50

0.06

0.39

0.39

0.39

0.39

-

41

Hg2 Mercury, dimer

9.40

1.13

1.86

1.86

1.86

1.86

-

1

TlF Thallium fluoride

10.80

0.98

0.45

0.45

0.45

0.45

-

1

TlCl Thallium chloride

9.89

0.89

0.05

0.05

0.05

0.05

-

1

TlI Thallium iodide

8.47

0.31

0.40

0.40

0.40

0.40

-

1

LiPb Lithium plumbide

6.40

0.63

-0.17

-0.17

-0.17

-0.17

-

1

PbC4H12 Tetramethyllead

8.90

1.51

0.53

0.65

0.65

0.64

-

43

PbC7H18 t-Butyltrimethyllead

7.99

1.21

0.26

0.29

0.29

0.29

-

32

PbC8H20 Tetraethyllead

8.13

1.51

0.72

0.77

0.77

0.77

-

43

PbC10H10 Bicyclopentadienyllead (plumbocene)

7.53

1.17

0.67

0.67

0.67

0.67

-

1

PbO Lead oxide

9.08

0.75

0.45

0.45

0.45

0.45

-

44

PbO2 Lead dioxide

8.87

2.07

1.65

1.65

1.65

1.65

-

44

PbF2 Lead difluoride

11.84

0.17

-0.73

-0.74

-0.74

-0.74

-

45

PbCl2 Lead dichloride

10.34

0.29

0.07

0.07

0.07

0.08

-

46

PbBr2 Lead dibromide

9.85

0.21

-0.19

-0.19

-0.19

-0.19

-

46

PbTe Lead telluride

8.04

-1.31

0.47

0.47

0.47

0.47

-

1

PbI2 Lead diiodide

8.90

0.31

-0.04

-0.04

-0.04

-0.06

-

46

Pb2C6H18 Hexamethyldiplumbane

7.41

0.49

0.68

0.70

0.70

0.70

-

32

LiBi Lithium bismuthide

6.00

-0.50

-2.65

-2.66

-2.66

-2.66

-

1

BiC5H5 C5H5Bi (Bismin)

7.90

0.14

0.10

0.10

0.10

0.10

-

1

BiC18H15 Triphenylbismuth

7.45

1.53

1.39

1.39

1.39

1.39

-

1

BiF3 Bismuth trifluoride

12.00

-0.69

0.08

0.08

0.08

0.08

-

1

Bi2 Bismuth, dimer

7.30

0.91

-0.71

-0.71

-0.71

-0.71

-

1


1: 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.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

18: 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).

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

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

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

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

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

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

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

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

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

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

29: 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).

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

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

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

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

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

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

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

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

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

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

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

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

42: 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).

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

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

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

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