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Atomic Reference Data for Electronic Structure Calculations, Lead
Lead (Key to notation)
82 Pb [Xe] 4f14 5d10 6s2 6p2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -19518.993145 | -19519.010773 | -20872.887097 | -20827.188652 |
| Ekin = | 19512.662684 | 19512.685289 | 24203.982259 | 23456.921585 |
| Ecoul = | 7781.994459 | 7782.343079 | 8060.985186 | 8027.843592 |
| Eenuc = | -46459.627742 | -46459.993126 | -52804.004616 | -51979.373091 |
| Exc = | -354.022546 | -354.046015 | -333.849926 | -332.580738 |
| 1s | -2901.078061 | -2901.073968 -2901.073264 | -3209.559491 | -3215.862876 |
| 2s | -488.843335 | -488.839044 -488.838798 | -574.220773 | -575.785358 |
| 2p | -470.877785 | -470.873595 -470.873136 | -551.761782 -472.409787 | -494.685076 |
| 3s | -116.526852 | -116.522662 -116.522270 | -137.902276 | -138.297315 |
| 3p | -107.950391 | -107.946232 -107.945774 | -127.717013 -109.992083 | -115.001988 |
| 3d | -91.889924 | -91.885734 -91.885331 | -93.196164 -89.401978 | -91.172486 |
| 4s | -25.753330 | -25.749334 -25.748612 | -31.188199 | -31.282373 |
| 4p | -21.990564 | -21.986589 -21.985825 | -26.770858 -22.420348 | -23.632578 |
| 4d | -15.030026 | -15.026070 -15.025272 | -15.202782 -14.386516 | -14.756230 |
| 4f | -5.592532 | -5.588614 -5.587748 | -4.998502 -4.813673 | -4.913467 |
| 5s | -4.206797 | -4.203583 -4.201576 | -5.264036 | -5.282191 |
| 5p | -2.941657 | -2.938665 -2.936250 | -3.748596 -2.927281 | -3.150698 |
| 5d | -0.902393 | -0.901432 -0.894992 | -0.839121 -0.743864 | -0.784774 |
| 6s | -0.357187 | -0.369628 -0.335143 | -0.448677 | -0.450774 |
| 6p | -0.141831 | -0.154876 -0.119481 | -0.176692 -0.121877 | -0.136111 |
82 Pb+ [Xe] 4f14 5d10 6s2 6p1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -19518.738347 | -19518.743995 | -20872.631826 | -20826.937914 |
| Ekin = | 19512.426823 | 19512.434090 | 24203.736015 | 23456.695435 |
| Ecoul = | 7759.233689 | 7759.306054 | 8037.654925 | 8004.624000 |
| Eenuc = | -46436.583491 | -46436.661756 | -52780.381969 | -51955.883807 |
| Exc = | -353.815368 | -353.822384 | -333.640797 | -332.373541 |
| 1s | -2901.359475 | -2901.358750 -2901.358306 | -3209.848016 | -3216.149825 |
| 2s | -489.123890 | -489.123028 -489.122871 | -574.508135 | -576.071304 |
| 2p | -471.158460 | -471.157663 -471.157372 | -552.049374 -472.697230 | -494.971135 |
| 3s | -116.807238 | -116.806431 -116.806183 | -138.189451 | -138.583105 |
| 3p | -108.230799 | -108.230013 -108.229722 | -128.004220 -110.279269 | -115.287794 |
| 3d | -92.170309 | -92.169504 -92.169247 | -93.483295 -89.689106 | -91.458233 |
| 4s | -26.033586 | -26.032894 -26.032437 | -31.475289 | -31.568084 |
| 4p | -22.270819 | -22.270141 -22.269657 | -27.057952 -22.707427 | -23.918281 |
| 4d | -15.310263 | -15.309596 -15.309090 | -15.489837 -14.673565 | -15.041903 |
| 4f | -5.872744 | -5.872100 -5.871552 | -5.285530 -5.100697 | -5.199117 |
| 5s | -4.486572 | -4.486343 -4.485066 | -5.550862 | -5.567634 |
| 5p | -3.221355 | -3.221265 -3.219725 | -4.035446 -3.214138 | -3.436175 |
| 5d | -1.180875 | -1.182037 -1.177989 | -1.124743 -1.029080 | -1.068883 |
| 6s | -0.611068 | -0.620400 -0.599125 | -0.716099 | -0.717507 |
| 6p | -0.374139 | -0.384038 -0.361311 | -0.423787 -0.354490 | -0.372662 |
Created October 15, 2015, Updated September 4, 2024