Atomic parameters
Previous Topic  Next Topic 

 

Atomic properties used as the atomic weightings for descriptor calculation in DRAGON. 

For each property, the unscaled and carbon atom scaled values are shown.

 

 

Atomic Mass

VdW Volume

Electronegativity

Polarizability

Atom

m

m/m(C)

v

v/v(C)

e

e/e(C)

p

p/p(C)

H

1.01

0.08

6.71

0.30

2.59

0.94

0.67

0.38

B

10.81

0.90

17.88

0.80

2.28

0.83

3.03

1.72

C

12.01

1.00

22.45

1.00

2.75

1.00

1.76

1.00

N

14.01

1.17

15.60

0.69

3.19

1.16

1.10

0.63

O

16.00

1.33

11.49

0.51

3.65

1.33

0.80

0.46

F

19.00

1.58

9.20

0.41

4.00

1.46

0.56

0.32

Al

26.98

2.25

36.51

1.63

1.71

0.62

6.80

3.86

Si

28.09

2.34

31.98

1.42

2.14

0.78

5.38

3.06

P

30.97

2.58

26.52

1.18

2.52

0.92

3.63

2.06

S

32.07

2.67

24.43

1.09

2.96

1.08

2.90

1.65

Cl

35.45

2.95

22.45

1.00

3.48

1.27

2.18

1.24

Cr

52.00

4.33

44.60

1.99

1.66

0.60

11.60

6.59

Mn

54.94

4.57

43.40

1.93

2.20

0.80

9.40

5.34

Fe

55.85

4.65

41.05

1.83

2.20

0.80

8.40

4.77

Co

58.93

4.91

35.04

1.56

2.56

0.93

7.50

4.26

Ni

58.69

4.89

17.16

0.76

1.94

0.71

6.80

3.86

Cu

63.55

5.29

11.49

0.51

1.98

0.72

6.10

3.47

Zn

65.39

5.44

11.25

0.50

2.23

0.81

7.10

4.03

Ga

69.72

5.81

27.39

1.22

2.42

0.88

8.12

4.61

Ge

72.61

6.05

28.73

1.28

2.62

0.95

6.07

3.45

As

74.92

6.24

26.52

1.18

2.83

1.03

4.31

2.45

Se

78.96

6.57

28.73

1.28

3.01

1.09

3.77

2.14

Br

79.90

6.65

31.06

1.38

3.22

1.17

3.05

1.73

Mo

95.94

7.99

33.51

1.49

1.15

0.42

12.80

7.27

Ag

107.87

8.98

21.31

0.95

1.83

0.67

7.20

4.09

Cd

112.41

9.36

16.52

0.74

1.98

0.72

7.20

4.09

In

114.82

9.56

30.11

1.34

2.14

0.78

10.20

5.80

Sn

118.71

9.88

45.83

2.04

2.30

0.84

7.70

4.38

Sb

121.76

10.14

38.79

1.73

2.46

0.89

6.60

3.75

Te

127.60

10.62

36.62

1.63

2.62

0.95

5.50

3.13

I

126.90

10.57

38.79

1.73

2.78

1.01

5.35

3.04

Gd

157.25

13.09

72.78

3.24

2.00

0.73

23.50

13.35

Pt

195.08

16.24

22.45

1.00

2.28

0.83

6.50

3.69

Au

196.97

16.40

19.16

0.85

2.54

0.92

5.80

3.30

Hg

200.59

16.70

15.60

0.69

2.20

0.80

5.70

3.24

Tl

204.38

17.02

31.54

1.40

2.25

0.82

7.60

4.32

Pb

207.20

17.25

34.53

1.54

2.29

0.83

6.80

3.86

Bi

208.98

17.40

38.79

1.73

2.34

0.85

7.40

4.20