Elements of the Periodic Table

A few characteristics are predefined in ADF for all elements of the periodic table, as shown below.

The electronic configuration defines the default occupation numbers in Create mode. Basis sets for the elements Bk-Ubn (Z=97-120) are only available in $AMSHOME/atomicdata/ADF/ZORA/.

Nuclear

mass number of

electronic

Charge Z

default isotope

configuration

used for mass

H

1

1

1s1

He

2

4

1s2

Li

3

7

2s1

Be

4

9

2s2

B

5

11

2s2 2p1

C

6

12

2s2 2p2

N

7

14

2s2 2p3

O

8

16

2s2 2p4

F

9

19

2s2 2p5

Ne

10

20

2s2 2p6

Na

11

23

3s1

Mg

12

24

3s2

Al

13

27

3s2 3p1

Si

14

28

3s2 3p2

P

15

31

3s2 3p3

S

16

32

3s2 3p4

Cl

17

35

3s2 3p5

Ar

18

40

3s2 3p6

K

19

39

4s1

Ca

20

40

4s2

Sc

21

45

3d1 4s2

Ti

22

48

3d2 4s2

V

23

51

3d3 4s2

Cr

24

52

3d5 4s1

Mn

25

55

3d5 4s2

Fe

26

56

3d6 4s2

Co

27

59

3d7 4s2

Ni

28

58

3d9 4s1 , 3d8 4s2

Cu

29

63

3d10 4s1

Zn

30

64

3d10 4s2

Ga

31

69

3d10 4s2 4p1

Ge

32

74

3d10 4s2 4p2

As

33

75

3d10 4s2 4p3

Se

34

80

3d10 4s2 4p4

Br

35

79

3d10 4s2 4p5

Kr

36

84

3d10 4s2 4p6

Rb

37

85

5s1

Sr

38

88

5s2

Y

39

89

4d1 5s2

Zr

40

90

4d2 5s2

Nb

41

93

4d4 5s1

Mo

42

98

4d5 5s1

Tc

43

[98]

4d5 5s2

Ru

44

102

4d7 5s1

Rh

45

103

4d8 5s1

Pd

46

106

4d10

Ag

47

107

4d10 5s1

Cd

48

114

4d10 5s2

In

49

115

4d10 5s2 5p1

Sn

50

120

4d10 5s2 5p2

Sb

51

121

4d10 5s2 5p3

Te

52

130

4d10 5s2 5p4

I

53

127

4d10 5s2 5p5

Xe

54

132

4d10 5s2 5p6

Cs

55

133

6s1

Ba

56

138

6s2

La

57

139

5d1 6s2

Ce

58

140

4f1 5d1 6s2

Pr

59

141

4f3 6s2

Nd

60

142

4f4 6s2

Pm

61

[145]

4f5 6s2

Sm

62

152

4f6 6s2

Eu

63

153

4f7 6s2

Gd

64

158

4f7 5d1 6s2

Tb

65

159

4f9 6s2

Dy

66

164

4f10 6s2

Ho

67

165

4f11 6s2

Er

68

166

4f12 6s2

Tm

69

169

4f13 6s2

Yb

70

174

4f14 6s2

Lu

71

175

4f14 5d1 6s2

Hf

72

180

4f14 5d2 6s2

Ta

73

181

4f14 5d3 6s2

W

74

184

4f14 5d4 6s2

Re

75

187

4f14 5d5 6s2

Os

76

192

4f14 5d6 6s2

Ir

77

193

4f14 5d7 6s2

Pt

78

195

4f14 5d9 6s1

Au

79

197

4f14 5d10 6s1

Hg

80

202

4f14 5d10 6s2

Tl

81

205

4f14 5d10 6s2 6p1

Pb

82

208

4f14 5d10 6s2 6p2

Bi

83

209

4f14 5d10 6s2 6p3

Po

84

[209]

4f14 5d10 6s2 6p4

At

85

[210]

4f14 5d10 6s2 6p5

Rn

86

[222]

4f14 5d10 6s2 6p6

Fr

87

[223]

7s1

Ra

88

[226]

7s2

Ac

89

[227]

6d1 7s2

Th

90

232

6d2 7s2

Pa

91

231

5f2 6d1 7s2

U

92

238

5f3 6d1 7s2

Np

93

[237]

5f4 6d1 7s2

Pu

94

[244]

5f6 7s2

Am

95

[243]

5f7 7s2

Cm

96

[247]

5f7 6d1 7s2

Bk

97

[247]

5f9 7s2

Cf

98

[251]

5f10 7s2

Es

99

[252]

5f11 7s2

Fm

100

[257]

5f12 7s2

Md

101

[258]

5f13 7s2

No

102

[259]

5f14 7s2

Lr

103

[266]

5f14 6d1 7s2

Rf

104

[267]

5f14 6d2 7s2

Db

105

[268]

5f14 6d3 7s2

Sg

106

[269]

5f14 6d4 7s2

Bh

107

[270]

5f14 6d5 7s2

Hs

108

[269]

5f14 6d6 7s2

Mt

109

[278]

5f14 6d7 7s2

Ds

110

[281]

5f14 6d8 7s2

Rg

111

[282]

5f14 6d9 7s2

Cn

112

[285]

5f14 6d10 7s2

Nh

113

[286]

5f14 6d10 7s2 7p1

Fl

114

[289]

5f14 6d10 7s2 7p2

Mc

115

[290]

5f14 6d10 7s2 7p3

Lv

116

[293]

5f14 6d10 7s2 7p4

Ts

117

[294]

5f14 6d10 7s2 7p5

Og

118

[294]

5f14 6d10 7s2 7p6

Uue

119

[315]

5f14 6d10 7s2 7p6 8s1

Ubn

120

[299]

5f14 6d10 7s2 7p6 8s2

Default (most abundant) isotope, used to set atomic mass (nr. of brackets gives mass directly). Default electronic configurations used in Create mode.