| Atomic Reference Data for Electronic Structure Calculations |
|
| Lead; Pb [Xe] 4f14 5d10 6s2 6p2 |
|
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 |
-3209.559491 |
-3215.862876 |
|
|
|
-2901.073264 |
|
|
|
| 2s |
-488.843335 |
-488.839044 |
-574.220773 |
-575.785358 |
|
|
|
-488.838798 |
|
|
|
| 2p |
-470.877785 |
-470.873595 |
-551.761782 |
-494.685076 |
|
|
|
-470.873136 |
-472.409787 |
|
|
| 3s |
-116.526852 |
-116.522662 |
-137.902276 |
-138.297315 |
|
|
|
-116.522270 |
|
|
|
| 3p |
-107.950391 |
-107.946232 |
-127.717013 |
-115.001988 |
|
|
|
-107.945774 |
-109.992083 |
|
|
| 3d |
-91.889924 |
-91.885734 |
-93.196164 |
-91.172486 |
|
|
|
-91.885331 |
-89.401978 |
|
|
| 4s |
-25.753330 |
-25.749334 |
-31.188199 |
-31.282373 |
|
|
|
-25.748612 |
|
|
|
| 4p |
-21.990564 |
-21.986589 |
-26.770858 |
-23.632578 |
|
|
|
-21.985825 |
-22.420348 |
|
|
| 4d |
-15.030026 |
-15.026070 |
-15.202782 |
-14.756230 |
|
|
|
-15.025272 |
-14.386516 |
|
|
| 4f |
-5.592532 |
-5.588614 |
-4.998502 |
-4.913467 |
|
|
|
-5.587748 |
-4.813673 |
|
|
| 5s |
-4.206797 |
-4.203583 |
-5.264036 |
-5.282191 |
|
|
|
-4.201576 |
|
|
|
| 5p |
-2.941657 |
-2.938665 |
-3.748596 |
-3.150698 |
|
|
|
-2.936250 |
-2.927281 |
|
|
| 5d |
-0.902393 |
-0.901432 |
-0.839121 |
-0.784774 |
|
|
|
-0.894992 |
-0.743864 |
|
|
| 6s |
-0.357187 |
-0.369628 |
-0.448677 |
-0.450774 |
|
|
|
-0.335143 |
|
|
|
| 6p |
-0.141831 |
-0.154876 |
-0.176692 |
-0.136111 |
|
|
|
-0.119481 |
-0.121877 |
|
|
| Lead; Pb+ [Xe] 4f14 5d10 6s2 6p1 |
|
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 |
-3209.848016 |
-3216.149825 |
|
|
|
-2901.358306 |
|
|
|
| 2s |
-489.123890 |
-489.123028 |
-574.508135 |
-576.071304 |
|
|
|
-489.122871 |
|
|
|
| 2p |
-471.158460 |
-471.157663 |
-552.049374 |
-494.971135 |
|
|
|
-471.157372 |
-472.697230 |
|
|
| 3s |
-116.807238 |
-116.806431 |
-138.189451 |
-138.583105 |
|
|
|
-116.806183 |
|
|
|
| 3p |
-108.230799 |
-108.230013 |
-128.004220 |
-115.287794 |
|
|
|
-108.229722 |
-110.279269 |
|
|
| 3d |
-92.170309 |
-92.169504 |
-93.483295 |
-91.458233 |
|
|
|
-92.169247 |
-89.689106 |
|
|
| 4s |
-26.033586 |
-26.032894 |
-31.475289 |
-31.568084 |
|
|
|
-26.032437 |
|
|
|
| 4p |
-22.270819 |
-22.270141 |
-27.057952 |
-23.918281 |
|
|
|
-22.269657 |
-22.707427 |
|
|
| 4d |
-15.310263 |
-15.309596 |
-15.489837 |
-15.041903 |
|
|
|
-15.309090 |
-14.673565 |
|
|
| 4f |
-5.872744 |
-5.872100 |
-5.285530 |
-5.199117 |
|
|
|
-5.871552 |
-5.100697 |
|
|
| 5s |
-4.486572 |
-4.486343 |
-5.550862 |
-5.567634 |
|
|
|
-4.485066 |
|
|
|
| 5p |
-3.221355 |
-3.221265 |
-4.035446 |
-3.436175 |
|
|
|
-3.219725 |
-3.214138 |
|
|
| 5d |
-1.180875 |
-1.182037 |
-1.124743 |
-1.068883 |
|
|
|
-1.177989 |
-1.029080 |
|
|
| 6s |
-0.611068 |
-0.620400 |
-0.716099 |
-0.717507 |
|
|
|
-0.599125 |
|
|
|
| 6p |
-0.374139 |
-0.384038 |
-0.423787 |
-0.372662 |
|
|
|
-0.361311 |
-0.354490 |
|
|
