Date: Mon Jul 10 12:42:52 2023 Errors in I.P.

Errors in I.P. (eV)

Empirical

Name

Expt.

PM6-ORG

PM6-D3H4

PM6-D3H4X

PM6

PM7

Ref.

H2 Hydrogen

15.40

1.24

-0.36

-0.36

-0.36

-0.37

1

CH4 Methane

13.60

0.72

-0.09

-0.09

0.08

0.13

2

C2H2 Acetylene

11.40

0.12

0.19

0.19

0.19

0.22

1

C2H4 Ethylene

10.51

0.19

0.14

0.14

0.17

0.24

1

C3 Carbon, trimer

11.10

-0.80

-0.39

-0.39

-0.39

-0.17

1

C3H4 Allene

10.07

0.19

0.29

0.29

0.30

0.33

1

C3H4 Cyclopropene

9.86

0.19

0.23

0.23

0.22

0.31

3

C3H4 Propyne

10.37

0.40

0.35

0.35

0.36

0.39

2

C3H6 Cyclopropane

11.00

0.72

0.36

0.36

0.41

0.59

2

C3H6 Propene

9.88

0.27

0.14

0.14

0.16

0.24

4

C3H8 Propane

11.50

0.51

-0.15

-0.15

-0.16

-0.11

5

C4H2 Diacetylene

10.17

0.09

0.41

0.41

0.41

0.36

1

C4H4 CH2=C=C=CH2

9.10

0.22

0.50

0.50

0.52

0.55

1

C4H6 1,2-Butadiene

9.15

0.61

0.57

0.57

0.57

0.64

1

C4H6 1,3-Butadiene

9.08

0.36

0.48

0.48

0.50

0.53

2

C4H6 1-Butyne

10.20

0.49

0.43

0.43

0.42

0.43

1

C4H6 2-Butyne

9.60

0.56

0.40

0.40

0.42

0.45

1

C4H6 Cyclobutene

9.43

0.47

0.39

0.39

0.38

0.50

1

C4H8 1-Butene

9.70

0.39

0.26

0.26

0.27

0.33

1

C4H8 Cyclobutane

10.70

0.82

0.35

0.35

0.32

0.37

1

C4H10 Isobutane

11.40

0.50

-0.22

-0.22

-0.19

-0.12

5

C4H10 n-Butane, trans

11.20

0.61

-0.04

-0.04

-0.07

-0.03

1

C5H6 Cyclopentadiene

8.57

0.62

0.63

0.63

0.63

0.74

1

C5H8 Cyclopentene

9.18

0.42

0.26

0.26

0.25

0.32

1

C5H10 Cyclopentane

10.50

1.06

0.55

0.55

0.51

0.52

1

C5H12 n-Pentane

10.30

1.44

0.79

0.79

0.75

0.78

1

C5H12 Neopentane

11.30

0.64

-0.03

-0.03

0.04

0.08

5

C6H6 Benzene

9.25

0.46

0.39

0.39

0.39

0.57

1

C6H10 Cyclohexene

10.30

-0.69

-0.89

-0.89

-0.90

-0.81

1

C6H12 Cyclohexane

10.30

1.01

0.43

0.43

0.48

0.51

1

C7H8 Cycloheptatriene

8.50

0.39

0.40

0.40

0.38

0.51

1

C7H8 Toluene

8.82

0.56

0.41

0.41

0.42

0.61

2

C8H10 Ethylbenzene

8.80

0.61

0.47

0.47

0.47

0.65

1

C8H14 Bicyclo(2.2.2)-octane

9.45

1.46

0.87

0.87

0.89

0.93

1

C10H8 Naphthalene

8.15

0.58

0.73

0.73

0.73

0.80

1

C10H16 Adamantane

9.60

1.12

0.56

0.56

0.57

0.60

1

C14H10 Anthracene

8.16

-0.06

0.21

0.21

0.21

0.23

1

NH3 Ammonia

10.85

-1.62

-0.97

-0.97

-0.75

-0.70

2

CNH Hydrogen cyanide

13.60

-0.53

-0.47

-0.47

-0.47

0.20

2

CNH5 Methylamine

9.60

-0.51

-0.28

-0.28

-0.18

-0.12

1

C2NH3 Acetonitrile

12.21

-0.04

0.53

0.53

0.56

0.56

1

C2NH3 Methyl isocyanide

11.32

-0.34

0.14

0.14

0.17

0.28

1

C2NH5 Ethyleneimine (Azirane)

9.90

-0.08

0.06

0.06

0.07

0.27

1

C2NH7 Dimethylamine

8.93

0.05

-0.01

-0.01

0.03

0.15

6

C2NH7 Ethylamine

9.50

-0.46

-0.13

-0.13

-0.04

0.02

1

C3NH CH.C.CN

11.75

-0.45

0.24

0.24

0.24

0.20

1

C3NH3 Acrylonitrile

10.91

-0.12

0.32

0.32

0.34

0.37

1

C3NH5 Ethyl cyanide

11.90

0.09

0.41

0.41

0.40

0.38

1

C3NH9 Trimethylamine

8.54

0.32

0.08

0.08

0.12

0.28

6

C4NH5 Pyrrole

8.21

0.61

0.69

0.69

0.69

0.81

1

C5NH5 Pyridine

9.67

0.45

0.43

0.43

0.43

0.57

1

C6NH7 Aniline

7.70

0.07

0.52

0.52

0.52

0.62

1

C7NH5 Phenyl cyanide

9.70

0.25

0.48

0.48

0.48

0.63

1

N2 Nitrogen

15.60

-3.19

-2.74

-2.74

-2.74

-1.94

1

CN2H2 Diazomethane

9.00

-0.49

0.51

0.51

0.53

0.54

1

CN2H6 Methylhydrazine

9.30

-0.98

-0.78

-0.78

-0.72

-0.55

1

C2N2 Cyanogen

13.36

-0.93

0.22

0.22

0.22

0.43

1

CN3H3 Methyl Azide

9.81

-0.86

0.12

0.12

0.13

0.11

1

H2O Water

12.62

-0.39

-0.75

-0.75

-0.71

-0.51

2

CO Carbon monoxide

14.01

-2.40

-1.99

-1.99

-1.99

-1.68

1

CH2O Formaldehyde

10.10

0.79

0.10

0.10

0.10

0.25

1

CH4O Methanol

10.96

0.27

-0.45

-0.45

-0.43

-0.23

1

C2H2O Ketene

9.64

0.14

0.20

0.20

0.22

0.25

1

C2H4O Acetaldehyde

10.21

0.58

0.01

0.01

0.03

0.09

1

C2H4O Ethylene oxide

10.57

0.60

-0.30

-0.30

-0.30

-0.02

2

C2H6O Dimethyl ether

10.04

0.59

-0.31

-0.31

-0.28

-0.09

1

C2H6O Ethanol

10.60

0.45

-0.21

-0.21

-0.21

-0.07

1

C3H4O Acrolein

10.11

0.57

0.08

0.08

0.08

0.16

1

C3H6O Acetone

9.72

0.97

0.51

0.51

0.54

0.52

1

C3H6O Propanal

10.00

0.68

0.09

0.09

0.10

0.19

1

C4H4O Furan

8.88

0.50

0.66

0.66

0.66

0.67

1

C4H8O Butanal

9.83

0.84

0.26

0.26

0.27

0.35

1

C4H10O Diethyl ether

9.60

0.81

-0.01

-0.01

-0.01

0.13

1

C7H6O Benzaldehyde

9.70

0.43

0.36

0.36

0.36

0.47

1

C7H8O Anisole

8.40

0.59

0.42

0.42

0.43

0.57

1

CNHO Hydrogen isocyanate

11.60

-0.98

-0.37

-0.37

-0.37

-0.41

1

CO2 Carbon dioxide

13.78

-0.56

-0.79

-0.79

-0.79

-1.02

2

CH2O2 Formic acid

11.51

0.46

0.07

0.07

0.07

0.02

1

C2H2O2 trans Glyoxal

10.59

0.17

-0.50

-0.50

-0.50

-0.32

1

C2H4O2 Acetic acid

10.80

0.91

0.60

0.60

0.62

0.51

1

C2H4O2 Methyl formate

11.02

0.59

0.15

0.15

0.17

0.11

7

C2H6O2 Dimethyl peroxide

10.60

-0.50

-1.63

-1.63

-1.60

-1.24

1

C3O2 Carbon suboxide

10.60

0.09

0.19

0.19

0.19

0.08

1

C3H4O2 beta-Propiolactone

10.60

0.84

0.57

0.57

0.59

0.44

1

C3H6O2 Methyl acetate

10.60

0.79

0.45

0.45

0.47

0.35

1

C3H6O2 Propionic acid

10.50

1.09

0.76

0.76

0.77

0.68

1

C5H8O2 Acetylacetone

9.15

1.65

1.25

1.25

1.26

1.20

1

C7H6O2 Benzoic acid

9.80

0.41

0.39

0.39

0.39

0.46

1

CNH3O2 Methyl nitrite

11.00

-0.58

-0.87

-0.87

-0.85

-0.58

1

CNH3O2 Nitromethane

11.30

-0.11

0.10

0.10

0.12

-0.06

1

C3NH7O2 Alanine

8.90

0.64

1.07

1.07

1.13

1.07

1

C6NH5O2 Nitrobenzene

9.90

0.72

0.72

0.72

0.72

0.83

1

O3 Ozone

12.75

-0.16

-1.22

-1.22

-1.22

-0.11

8

C7H6O3 o-Salicylic acid

9.80

-0.18

-0.20

-0.20

-0.21

-0.19

1

C2H2O4 Oxalic acid

11.20

0.26

0.11

0.11

0.11

0.05

1

N2O4 Dinitrogen tetroxide

11.40

-0.05

-0.20

-0.20

-0.23

-0.19

1

N2O5 Dinitrogen pentoxide

12.30

-0.36

0.30

0.30

0.30

0.04

1

HF Hydrogen fluoride

16.06

-1.30

-0.24

-0.24

-0.24

-0.26

9

CH3F Fluoromethane

13.31

-0.17

-0.09

-0.09

-0.04

-0.14

10

C2HF Fluoroacetylene

11.30

0.06

0.29

0.29

0.29

0.34

1

C2H3F Fluoroethylene

10.58

0.17

0.22

0.22

0.23

0.26

1

C2H5F Fluoroethane

12.43

0.13

-0.27

-0.27

-0.27

-0.32

1

C3H7F 2-Fluoropropane

11.08

1.31

0.84

0.84

0.88

0.86

1

C6H5F Fluorobenzene

9.19

0.63

0.59

0.59

0.59

0.75

1

NOF Nitrosyl fluoride

12.94

-1.32

-1.53

-1.53

-1.53

-1.13

11

C7H5O2F p-Fluorobenzoic acid

9.90

0.36

0.38

0.38

0.38

0.44

1

NO2F Fluorine nitrite

13.51

-1.01

-0.67

-0.67

-0.67

-0.77

11

CH2F2 Difluoromethane

13.17

0.08

0.21

0.21

0.19

0.02

10

C2F2 Difluoroacetylene

11.20

-0.01

0.34

0.34

0.34

0.44

1

C2H2F2 gem-Difluoroethylene

10.72

-0.06

0.07

0.07

0.07

0.08

1

C2H4F2 1,1-Difluoroethane

12.80

0.24

0.10

0.10

0.15

0.05

1

N2F2 trans-Difluorodiazene

13.40

-1.78

-1.87

-1.87

-1.87

-1.26

12

OF2 Difluorine oxide

13.26

-0.73

-2.06

-2.06

-2.06

-1.39

12

CHF3 Trifluoromethane

14.80

-0.64

-0.27

-0.27

-0.27

-0.34

1

C2HF3 Trifluoroethylene

10.54

0.20

0.41

0.41

0.41

0.44

1

C2H3F3 1,1,1-Trifluoroethane

13.80

0.09

0.25

0.25

0.32

0.27

1

C7H5F3 Trifluoromethylbenzene

9.68

0.77

0.62

0.62

0.62

0.78

1

NF3 Nitrogen trifluoride

13.73

-0.86

-0.91

-0.91

-0.91

-0.33

1

C2HO2F3 Trifluoroacetic acid

12.00

0.53

0.27

0.27

0.27

0.21

1

CF4 Carbon tetrafluoride

16.23

-0.76

-0.19

-0.19

-0.19

-0.14

1

C2F4 Tetrafluoroethylene

10.50

0.23

0.51

0.51

0.51

0.59

1

N2F4 Tetrafluorohydrazine

12.00

0.21

0.08

0.08

0.08

0.82

1

C6HF5 Pentafluorobenzene

9.75

0.78

0.83

0.83

0.83

0.99

1

C2F6 Hexafluoroethane

14.60

-0.79

-0.23

-0.23

-0.24

-0.34

1

C6F6 Hexafluorobenzene

10.90

-0.08

-0.02

-0.02

-0.02

0.14

1

C3OF6 Perfluoroacetone

12.10

0.37

-0.04

-0.04

-0.04

0.07

1

PH3 Phosphine

9.98

0.01

-0.27

-0.27

-0.25

1.21

13

CPH5 Methylphosphine

9.72

-0.19

-0.43

-0.43

-0.41

0.55

1

C2PH7 Dimethylphosphine

9.10

0.04

-0.18

-0.18

-0.16

0.44

1

C3PH9 Trimethylphosphine

8.60

0.30

0.04

0.04

0.06

0.41

14

C3PH9O3 Trimethyl phosphite

9.00

0.41

0.58

0.58

0.61

0.34

1

PF3 Phosphorus trifluoride

9.71

1.68

1.79

1.79

1.79

1.74

13

POF3 Phosphorus oxyfluoride

12.77

0.08

0.28

0.28

0.28

-1.14

1

H2S Hydrogen sulfide (H2S)

10.43

-1.40

-0.99

-0.99

-0.99

-1.06

14

CS Carbon sulfide

11.30

-0.31

-0.70

-0.70

-0.70

-0.59

1

CH2S Thioformaldehyde

9.34

-0.66

-0.45

-0.45

-0.45

-0.57

15

CH4S Thiomethanol

9.44

-0.70

-0.52

-0.52

-0.52

-0.58

14

C2H2S Thioketene, H2CCS

8.89

-0.35

0.04

0.04

0.05

-0.11

16

C2H4S Thiirane

8.87

-0.04

0.16

0.16

0.15

0.06

14

C2H6S Dimethyl thioether

8.65

-0.17

-0.18

-0.18

-0.19

-0.23

14

C2H6S Thioethanol

9.21

-0.48

-0.30

-0.30

-0.31

-0.37

17

C3H6S Thietane

8.65

-0.06

0.03

0.03

0.02

-0.06

18

C3H8S 1-Propanthiol

9.19

-0.46

-0.27

-0.27

-0.27

-0.34

1

C3H8S Isopropanthiol

9.14

-0.40

-0.24

-0.24

-0.24

-0.32

1

C4H4S Thiophene

8.95

0.02

0.09

0.09

0.10

0.09

14

C4H8S Tetrahydrothiophene

8.60

-0.16

-0.13

-0.13

-0.14

-0.21

1

C4H10S Butanethiol

9.15

-0.42

-0.23

-0.23

-0.24

-0.31

1

C6H6S Thiophenol

8.47

-0.01

0.24

0.24

0.24

0.21

18

NS Sulfur nitride

8.87

-0.52

1.72

1.72

1.72

0.09

1

CNHS Hydrogen isothiocyanate

9.94

-1.00

-0.62

-0.62

-0.62

-0.72

1

C2NH3S Methyl isothiocyanate

9.37

-0.58

-0.38

-0.38

-0.37

-0.49

1

C2NH3S Methyl thiocyanate

9.96

-0.90

-0.49

-0.49

-0.49

-0.59

1

CSO Carbon oxysulfide

11.20

-0.86

-0.81

-0.81

-0.81

-1.01

1

C2H4SO Thiolacetic acid

9.70

-0.04

0.16

0.16

0.16

-0.02

1

C2H6SO Dimethyl sulfoxide

9.01

-0.36

-0.65

-0.65

-0.65

-0.39

1

SO2 Sulfur dioxide

12.30

-2.54

-2.47

-2.47

-2.47

-2.22

14

SO3 Sulfur trioxide

11.00

1.22

1.23

1.23

1.23

1.21

14

SF Sulfur fluoride

10.00

-0.89

-0.22

-0.22

-0.22

-0.52

1

SF2 Sulfur difluoride

10.20

-1.21

-0.68

-0.68

-0.68

-0.87

1

CSF2 Thiocarbonyl difluoride

10.46

-0.42

-0.33

-0.33

-0.33

-0.43

1

SOF2 Thionyl fluoride

12.58

-1.91

-2.29

-2.29

-2.29

-2.14

1

SO2F2 Sulfuryl fluoride

13.04

-0.08

-0.08

-0.08

-0.08

-0.26

1

SF4 Sulfur tetrafluoride

12.05

-1.35

-1.67

-1.67

-1.68

-1.71

1

SF6 Sulfur hexafluoride

15.70

-0.55

0.12

0.12

0.12

0.04

1

H2S2 Hydrogen disulfide

10.01

-0.85

-0.47

-0.47

-0.47

-0.62

19

CS2 Carbon disulfide

10.08

-1.02

-0.72

-0.72

-0.72

-0.98

14

C2H6S2 2,3-Dithiabutane

8.71

0.05

0.17

0.17

0.17

0.08

14

C2H6S2 Ethanedithiol-1,2

9.30

-0.38

-0.17

-0.17

-0.17

-0.27

18

C2N2S2 S2(CN)2

11.05

-1.32

-0.65

-0.65

-0.65

-0.78

1

S2F2 FSSF

10.68

-0.83

-0.75

-0.75

-0.74

-1.03

1

C3H4S3 1,3-Dithiolan-2-thione

8.40

0.27

0.45

0.45

0.45

0.34

1

HCl Hydrogen chloride

12.75

-1.18

-1.16

-1.16

-1.16

-1.02

9

CH3Cl Methyl chloride

11.30

-0.40

-0.61

-0.61

-0.60

-0.35

1

C7H5ClO Benzoyl chloride

9.90

0.66

0.53

0.51

0.54

0.68

1

NClO Nitrosyl chloride

10.90

-0.02

-0.30

-1.14

-0.30

0.12

1

NClO2 Nitryl chloride

11.40

0.17

0.58

-1.96

0.58

0.47

1

ClF Chlorine fluoride

12.02

-0.55

-0.52

-0.52

-0.52

-0.29

20

CH2ClF Fluorochloromethane

11.74

-0.42

-0.61

-0.61

-0.61

-0.43

1

CHClF2 Difluorochloromethane

12.60

-0.74

-0.89

-0.89

-0.89

-0.76

1

CClF3 Trifluorochloromethane

10.30

2.14

2.03

2.03

2.03

2.13

1

SClO2F SO2ClF

12.61

-0.46

-0.18

-0.18

-0.18

-0.18

1

CH2Cl2 Dichloromethane

11.30

-0.06

-0.38

-0.38

-0.38

-0.08

1

CCl2O Carbonyl chloride

11.84

0.01

-0.09

-0.29

-0.09

0.10

1

CHCl2F Fluorodichloromethane

12.00

-0.38

-0.63

-0.63

-0.63

-0.27

1

CCl2F2 Difluorodichloromethane

12.30

-0.32

-0.56

-0.56

-0.56

-0.21

1

SCl2O Thionyl chloride

11.10

-0.54

-0.70

-0.71

-0.70

-0.49

1

SCl2O2 Sulfuryl chloride

12.40

-0.31

-0.03

-0.12

-0.03

0.05

1

CCl3 Trichloromethyl

8.28

1.34

0.89

0.89

0.89

1.25

1

CHCl3 Chloroform

11.48

0.08

-0.19

-0.19

-0.19

0.14

1

CCl3F Fluorotrichloromethane

11.90

-0.03

-0.29

-0.29

-0.29

0.15

1

PCl3O Phosphorus oxychloride

11.85

0.25

0.33

0.36

0.33

-1.02

1

C2Cl6 Hexachloroethane

11.20

0.47

0.19

0.19

0.19

0.67

1

HBr Hydrogen bromide

11.71

-1.24

-0.57

-0.57

-0.57

-1.06

9

CH3Br Bromomethane

10.53

-0.50

0.07

0.07

0.08

-0.32

1

C2H3Br Bromoethylene

9.90

-0.15

0.32

0.32

0.32

0.06

1

C2H5Br Bromoethane

10.28

-0.33

0.19

0.19

0.19

-0.16

1

C3H7Br 1-Bromopropane

10.18

-0.23

0.30

0.30

0.30

-0.06

1

C6H5Br Bromobenzene

9.25

0.14

0.40

0.40

0.40

0.35

1

C2H3BrO Acetyl bromide

10.55

-0.09

0.32

0.33

0.33

0.01

21

CBrF3 Bromotrifluoromethane

12.10

-0.69

-0.10

-0.10

-0.10

-0.61

1

CH2Br2 Dibromomethane

10.50

-0.25

0.10

0.10

0.10

-0.14

1

CBr2F2 Difluorodibromomethane

11.18

-0.25

-0.07

-0.07

-0.07

-0.18

1

C2Br2F4 1,2-Dibromotetrafluoroethane

11.44

-0.18

0.08

0.08

0.08

-0.15

1

CHBr3 Bromoform

10.50

-0.10

0.25

0.25

0.25

0.07

1

HI Hydrogen iodide

10.39

-0.54

-0.20

-0.20

-0.20

-0.84

13

CH3I Methyl iodide

9.50

-0.14

0.37

0.37

0.38

-0.48

1

C2H5I Iodoethane

9.34

-0.06

0.38

0.38

0.38

-0.37

1

C3H7I 1-Iodopropane

9.27

0.01

0.47

0.47

0.47

-0.30

1

C3H7I 2-Iodopropane

9.40

-0.16

0.17

0.17

0.17

-0.48

1

C4H9I 1-Butyl iodide

9.20

0.07

0.54

0.54

0.54

-0.24

1

C6H5I Iodobenzene

8.70

0.39

0.71

0.71

0.71

0.17

1

C6H11I Iodocyclohexane

8.91

0.30

0.67

0.67

0.68

0.00

1

C7H7I Benzyl iodide

8.91

0.34

0.40

0.40

0.40

0.05

1

CIF3 Trifluoroiodomethane

10.45

-0.06

0.56

0.56

0.56

-0.54

1

CH2I2 Diiodomethane

9.46

-0.15

0.29

0.29

0.29

-0.31

1

C2I2 Diiodoacetylene

9.03

0.23

0.83

0.83

0.83

-0.23

22


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