6.2 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 the ZORA atomic database.
| Nuclear Charge Z | mass number of default isotope used for mass | electronic configuration | |
| H | 1 | 1 | 1s1 |
| He | 2 | 4 | 1s2 |
| Li | 3 | 7 | 2s1 |
| Be | 4 | 9 | 2s2 |
| B | 5 | 11 | 2s22p1 |
| C | 6 | 12 | 2s22p2 |
| N | 7 | 14 | 2s22p3 |
| O | 8 | 16 | 2s22p4 |
| F | 9 | 19 | 2s22p5 |
| Ne | 10 | 20 | 2s22p6 |
| Na | 11 | 23 | 3s1 |
| Mg | 12 | 24 | 3s2 |
| Al | 13 | 27 | 3s23p1 |
| Si | 14 | 28 | 3s23p2 |
| P | 15 | 31 | 3s23p3 |
| S | 16 | 32 | 3s23p4 |
| Cl | 17 | 35 | 3s23p5 |
| Ar | 18 | 40 | 3s23p6 |
| K | 19 | 39 | 4s1 |
| Ca | 20 | 40 | 4s2 |
| Sc | 21 | 45 | 3d14s2 |
| Ti | 22 | 48 | 3d24s2 |
| V | 23 | 51 | 3d34s2 |
| Cr | 24 | 52 | 3d54s1 |
| Mn | 25 | 55 | 3d54s2 |
| Fe | 26 | 56 | 3d64s2 |
| Co | 27 | 59 | 3d74s2 |
| Ni | 28 | 58 | 3d94s1, 3d84s2 |
| Cu | 29 | 63 | 3d104s1 |
| Zn | 30 | 64 | 3d104s2 |
| Ga | 31 | 69 | 3d104s24p1 |
| Ge | 32 | 74 | 3d104s24p2 |
| As | 33 | 75 | 3d104s24p3 |
| Se | 34 | 80 | 3d104s24p4 |
| Br | 35 | 79 | 3d104s24p5 |
| Kr | 36 | 84 | 3d104s24p6 |
| Rb | 37 | 85 | 5s1 |
| Sr | 38 | 88 | 5s2 |
| Y | 39 | 89 | 4d15s2 |
| Zr | 40 | 90 | 4d25s2 |
| Nb | 41 | 93 | 4d45s1 |
| Mo | 42 | 98 | 4d55s1 |
| Tc | 43 | (98) | 4d55s2 |
| Ru | 44 | 102 | 4d75s1 |
| Rh | 45 | 103 | 4d85s1 |
| Pd | 46 | 106 | 4d10 |
| Ag | 47 | 107 | 4d105s1 |
| Cd | 48 | 114 | 4d105s2 |
| In | 49 | 115 | 4d105s25p1 |
| Sn | 50 | 120 | 4d105s25p2 |
| Sb | 51 | 121 | 4d105s25p3 |
| Te | 52 | 130 | 4d105s25p4 |
| I | 53 | 127 | 4d105s25p5 |
| Xe | 54 | 132 | 4d105s25p6 |
| Cs | 55 | 133 | 6s1 |
| Ba | 56 | 138 | 6s2 |
| La | 57 | 139 | 5d16s2 |
| Ce | 58 | 140 | 4f15d16s2 |
| Pr | 59 | 141 | 4f36s2 |
| Nd | 60 | 142 | 4f46s2 |
| Pm | 61 | (145) | 4f56s2 |
| Sm | 62 | 152 | 4f66s2 |
| Eu | 63 | 153 | 4f76s2 |
| Gd | 64 | 158 | 4f75d16s2 |
| Tb | 65 | 159 | 4f96s2 |
| Dy | 66 | 164 | 4f106s2 |
| Ho | 67 | 165 | 4f116s2 |
| Er | 68 | 166 | 4f126s2 |
| Tm | 69 | 169 | 4f136s2 |
| Yb | 70 | 174 | 4f146s2 |
| Lu | 71 | 175 | 4f145d16s2 |
| Hf | 72 | 180 | 4f145d26s2 |
| Ta | 73 | 181 | 4f145d36s2 |
| W | 74 | 184 | 4f145d46s2 |
| Re | 75 | 187 | 4f145d56s2 |
| Os | 76 | 192 | 4f145d66s2 |
| Ir | 77 | 193 | 4f145d76s2 |
| Pt | 78 | 195 | 4f145d96s1 |
| Au | 79 | 197 | 4f145d106s1 |
| Hg | 80 | 202 | 4f145d106s2 |
| Tl | 81 | 205 | 4f145d106s26p1 |
| Pb | 82 | 208 | 4f145d106s26p2 |
| Bi | 83 | 209 | 4f145d106s26p3 |
| Po | 84 | (209) | 4f145d106s26p4 |
| At | 85 | (210) | 4f145d106s26p5 |
| Rn | 86 | (222) | 4f145d106s26p6 |
| Fr | 87 | (223) | 7s1 |
| Ra | 88 | (226) | 7s2 |
| Ac | 89 | (227) | 6d17s2 |
| Th | 90 | 232 | 6d27s2 |
| Pa | 91 | 231 | 5f26d17s2 |
| U | 92 | 238 | 5f36d17s2 |
| Np | 93 | (237) | 5f46d17s2 |
| Pu | 94 | (244) | 5f67s2 |
| Am | 95 | (243) | 5f77s2 |
| Cm | 96 | (247) | 5f76d17s2 |
| Bk | 97 | (247) | 5f97s2 |
| Cf | 98 | (251) | 5f107s2 |
| Es | 99 | (252) | 5f117s2 |
| Fm | 100 | (257) | 5f127s2 |
| Md | 101 | (258) | 5f137s2 |
| No | 102 | (259) | 5f147s2 |
| Lr | 103 | (260) | 5f146d17s2 |
| Rf | 104 | (261) | 5f146d27s2 |
| Db | 105 | (262) | 5f146d37s2 |
| Sg | 106 | (263) | 5f146d47s2 |
| Bh | 107 | (264) | 5f146d57s2 |
| Hs | 108 | (265) | 5f146d67s2 |
| Mt | 109 | (268) | 5f146d77s2 |
| Ds | 110 | (269) | 5f146d87s2 |
| Rg | 111 | (272) | 5f146d97s2 |
| Uub | 112 | (277) | 5f146d107s2 |
| Uut | 113 | (280) | 5f146d107s27p1 |
| Uuq | 114 | (280) | 5f146d107s27p2 |
| Uup | 115 | (280) | 5f146d107s27p3 |
| Uuh | 116 | (280) | 5f146d107s27p4 |
| Uus | 117 | (280) | 5f146d107s27p5 |
| Uuo | 118 | (280) | 5f146d107s27p6 |
| Default (most abundant) isotope, used to set atomic mass (nr. of brackets gives mass directly). Default electronic configurations used in Create mode. | |||
