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 Rf-Uuo (Z=104-118) are only available in $ADFHOME/atomicdata/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 [260] 5f14 6d1 7s2
Rf 104 [261] 5f14 6d2 7s2
Db 105 [262] 5f14 6d3 7s2
Sg 106 [263] 5f14 6d4 7s2
Bh 107 [264] 5f14 6d5 7s2
Hs 108 [265] 5f14 6d6 7s2
Mt 109 [268] 5f14 6d7 7s2
Ds 110 [269] 5f14 6d8 7s2
Rg 111 [272] 5f14 6d9 7s2
Cn 112 [277] 5f14 6d10 7s2
Uut 113 [280] 5f14 6d10 7s2 7p1
Fl 114 [280] 5f14 6d10 7s2 7p2
Uup 115 [280] 5f14 6d10 7s2 7p3
Lv 116 [280] 5f14 6d10 7s2 7p4
Uus 117 [280] 5f14 6d10 7s2 7p5
Uuo 118 [280] 5f14 6d10 7s2 7p6

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