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Atomic Reference Data for Electronic Structure Calculations, Tantalum
Tantalum (Key to notation)
73 Ta [Xe] 4f14 5d3 6s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -14795.884202 | -14795.927133 | -15587.050789 | -15566.119096 |
| Ekin = | 14790.376452 | 14790.427630 | 17436.132224 | 17045.050226 |
| Ecoul = | 5949.357668 | 5949.841463 | 6115.300224 | 6096.568291 |
| Eenuc = | -35243.460062 | -35243.983782 | -38860.520067 | -38430.737576 |
| Exc = | -292.158260 | -292.212445 | -277.963169 | -277.000037 |
| 1s | -2275.371387 | -2275.364159 -2275.364111 | -2455.439663 | -2459.123938 |
| 2s | -372.828724 | -372.823593 -372.819329 | -422.123743 | -423.002342 |
| 2p | -357.248334 | -357.242756 -357.239368 | -403.764155 -357.667990 | -371.295553 |
| 3s | -84.658467 | -84.652161 -84.650500 | -96.728144 | -96.934771 |
| 3p | -77.440942 | -77.434649 -77.432947 | -88.507489 -78.574886 | -81.517705 |
| 3d | -63.942521 | -63.936718 -63.933987 | -64.612938 -62.437250 | -63.446841 |
| 4s | -16.713337 | -16.708171 -16.704547 | -19.688385 | -19.731564 |
| 4p | -13.719810 | -13.714777 -13.710894 | -16.290270 -13.993863 | -14.661077 |
| 4d | -8.265848 | -8.261298 -8.256454 | -8.385807 -7.961845 | -8.149694 |
| 4f | -1.199347 | -1.197249 -1.187513 | -0.962854 -0.889871 | -0.924736 |
| 5s | -2.223807 | -2.239385 -2.193862 | -2.670878 | -2.677212 |
| 5p | -1.376530 | -1.395378 -1.343159 | -1.681344 -1.359740 | -1.450266 |
| 5d | -0.182464 | -0.205023 -0.147486 | -0.153393 -0.131684 | -0.139951 |
| 6s | -0.174814 | -0.187477 -0.156886 | -0.205411 | -0.205362 |
73 Ta+ [Xe] 4f14 5d3 6s1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -14795.604626 | -14795.676273 | -15586.732334 | -15565.800714 |
| Ekin = | 14790.113805 | 14790.202252 | 17435.731796 | 17044.698034 |
| Ecoul = | 5930.905342 | 5931.487901 | 6095.923416 | 6077.174654 |
| Eenuc = | -35224.638906 | -35225.297773 | -38840.609418 | -38410.858342 |
| Exc = | -291.984868 | -292.068653 | -277.778128 | -276.815059 |
| 1s | -2275.627567 | -2275.618975 -2275.618502 | -2455.709727 | -2459.393870 |
| 2s | -373.083711 | -373.077505 -373.072792 | -422.391556 | -423.270320 |
| 2p | -357.503397 | -357.496705 -357.492913 | -404.032140 -357.935825 | -371.563587 |
| 3s | -84.913551 | -84.906036 -84.904043 | -96.995952 | -97.202817 |
| 3p | -77.696030 | -77.688530 -77.686493 | -88.775300 -78.842690 | -81.785748 |
| 3d | -64.197532 | -64.190567 -64.187465 | -64.880617 -62.704934 | -63.714764 |
| 4s | -16.968447 | -16.962258 -16.957981 | -19.956228 | -19.999661 |
| 4p | -13.974907 | -13.968875 -13.964297 | -16.558101 -14.261680 | -14.929155 |
| 4d | -8.520892 | -8.515414 -8.509763 | -8.653550 -8.229578 | -8.417688 |
| 4f | -2.478665 | -2.494715 -2.445031 | -1.230491 -1.157502 | -1.192629 |
| 5s | -1.631351 | -1.650984 -1.593179 | -2.938369 | -2.944967 |
| 5p | -1.454307 | -1.451504 -1.440502 | -1.949008 -1.627429 | -1.718234 |
| 5d | -0.428771 | -0.455319 -0.379836 | -0.410390 -0.386755 | -0.396079 |
| 6s | -0.388465 | -0.410099 -0.344367 | -0.436086 | -0.436227 |
Created October 15, 2015, Updated September 3, 2024