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Atomic Reference Data for Electronic Structure Calculations, Protactinium
Protactinium (Key to notation)
91 Pa [Rn] 5f2 6d1 7s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -25001.291382 | -25001.320237 | -27223.303042 | -27129.338419 |
| Ekin = | 24994.200598 | 24994.233620 | 33054.152602 | 31664.960646 |
| Ecoul = | 9743.171707 | 9743.477704 | 10187.108117 | 10129.726035 |
| Eenuc = | -59321.169428 | -59321.502729 | -70075.042542 | -68535.999440 |
| Exc = | -417.494259 | -417.528831 | -389.521218 | -388.025659 |
| 1s | -3606.333629 | -3606.329916 -3606.329930 | -4112.759579 | -4123.294750 |
| 2s | -623.870431 | -623.867345 -623.866002 | -765.623275 | -768.341688 |
| 2p | -603.470278 | -603.466969 -603.466073 | -738.138026 -606.902342 | -641.548753 |
| 3s | -156.466742 | -156.467309 -156.458762 | -192.646537 | -193.379441 |
| 3p | -146.485678 | -146.485936 -146.478002 | -180.160802 -149.970301 | -158.044242 |
| 3d | -127.781168 | -127.780545 -127.774346 | -130.155969 -123.957604 | -126.877024 |
| 4s | -39.064507 | -39.063411 -39.058381 | -48.684485 | -48.883171 |
| 4p | -34.482930 | -34.481944 -34.476691 | -43.076874 -35.235557 | -37.319404 |
| 4d | -25.933121 | -25.932462 -25.926543 | -26.276845 -24.822441 | -25.500768 |
| 4f | -14.105747 | -8.476784 -8.442756 | -10.728516 | -12.851259 |
| 5s | -8.463463 | -6.724179 -6.688036 | -8.567087 -6.728597 | -10.779842 |
| 5p | -6.709821 | -14.106137 -14.098101 | -13.001065 -12.624410 | -7.214495 |
| 5d | -3.659928 | -3.676486 -3.635866 | -3.569292 -3.296997 | -3.423649 |
| 5f | -0.316813 | -0.335649 -0.290924 | -0.107841 -0.081950 | -0.096740 |
| 6s | -1.287232 | -1.304980 -1.262984 | -1.669263 | -1.678553 |
| 6p | -0.799756 | -0.816112 -0.777471 | -1.050161 -0.750502 | -0.825890 |
| 6d | -0.142481 | -0.153703 -0.127655 | -0.103423 -0.086266 | -0.092540 |
| 7s | -0.129653 | -0.134875 -0.123018 | -0.158073 | -0.157960 |
91 Pa+ [Rn] 5f2 7s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -25001.029240 | -25001.049158 | -27223.098163 | -27129.133740 |
| Ekin = | 24993.959928 | 24993.982220 | 33054.080233 | 31664.835482 |
| Ecoul = | 9717.147597 | 9717.324523 | 10162.951567 | 10105.460314 |
| Eenuc = | -59294.898283 | -59295.093649 | -70050.828816 | -68511.625832 |
| Exc = | -417.238482 | -417.262252 | -389.301147 | -387.803704 |
| 1s | -3606.623763 | -3606.621576 -3606.621591 | -4113.027310 | -4123.563952 |
| 2s | -624.162017 | -624.160122 -624.159345 | -765.892547 | -768.612214 |
| 2p | -603.761851 | -603.759806 -603.759367 | -738.407213 -607.171643 | -641.819283 |
| 3s | -156.757209 | -156.759047 -156.750679 | -192.914592 | -193.648735 |
| 3p | -146.776181 | -146.777717 -146.769955 | -180.428926 -150.238325 | -158.313525 |
| 3d | -128.071960 | -128.072560 -128.066671 | -130.424304 -124.225880 | -127.146553 |
| 4s | -39.354546 | -39.354641 -39.350012 | -48.952368 | -49.152282 |
| 4p | -34.772973 | -34.773167 -34.768339 | -43.344764 -35.503439 | -37.588515 |
| 4d | -26.223208 | -26.223698 -26.218267 | -26.544764 -25.090353 | -25.769908 |
| 5s | -8.752747 | -8.767051 -8.733972 | -10.996201 | -13.120285 |
| 5p | -6.999090 | -7.014460 -6.979245 | -8.834806 -6.996429 | -11.048749 |
| 4f | -14.395776 | -14.397314 -14.389740 | -13.268864 -12.892207 | -7.483499 |
| 5d | -3.949183 | -3.966722 -3.927209 | -3.837478 -3.565277 | -3.693090 |
| 5f | -0.602269 | -1.584944 -1.552603 | -0.372455 -0.345741 | -0.362141 |
| 6s | -1.570002 | -1.089396 -1.062718 | -1.938069 | -1.948490 |
| 6p | -1.077008 | -0.620455 -0.580599 | -1.316928 -1.013506 | -1.091187 |
| 7s | -0.326298 | -0.328207 -0.324175 | -0.364790 | -0.365228 |
Created October 15, 2015, Updated September 4, 2024