| Atomic Reference Data for Electronic Structure Calculations |
|
| Protactinium; Pa [Rn] 5f2 6d1 7s2 |
|
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 |
-4112.759579 |
-4123.294750 |
|
|
|
-3606.329930 |
|
|
|
| 2s |
-623.870431 |
-623.867345 |
-765.623275 |
-768.341688 |
|
|
|
-623.866002 |
|
|
|
| 2p |
-603.470278 |
-603.466969 |
-738.138026 |
-641.548753 |
|
|
|
-603.466073 |
-606.902342 |
|
|
| 3s |
-156.466742 |
-156.467309 |
-192.646537 |
-193.379441 |
|
|
|
-156.458762 |
|
|
|
| 3p |
-146.485678 |
-146.485936 |
-180.160802 |
-158.044242 |
|
|
|
-146.478002 |
-149.970301 |
|
|
| 3d |
-127.781168 |
-127.780545 |
-130.155969 |
-126.877024 |
|
|
|
-127.774346 |
-123.957604 |
|
|
| 4s |
-39.064507 |
-39.063411 |
-48.684485 |
-48.883171 |
|
|
|
-39.058381 |
|
|
|
| 4p |
-34.482930 |
-34.481944 |
-43.076874 |
-37.319404 |
|
|
|
-34.476691 |
-35.235557 |
|
|
| 4d |
-25.933121 |
-25.932462 |
-26.276845 |
-25.500768 |
|
|
|
-25.926543 |
-24.822441 |
|
|
| 4f |
-14.105747 |
-8.476784 |
-10.728516 |
-12.851259 |
|
|
|
-8.442756 |
|
|
|
| 5s |
-8.463463 |
-6.724179 |
-8.567087 |
-10.779842 |
|
|
|
-6.688036 |
-6.728597 |
|
|
| 5p |
-6.709821 |
-14.106137 |
-13.001065 |
-7.214495 |
|
|
|
-14.098101 |
-12.624410 |
|
|
| 5d |
-3.659928 |
-3.676486 |
-3.569292 |
-3.423649 |
|
|
|
-3.635866 |
-3.296997 |
|
|
| 5f |
-0.316813 |
-0.335649 |
-0.107841 |
-0.096740 |
|
|
|
-0.290924 |
-0.081950 |
|
|
| 6s |
-1.287232 |
-1.304980 |
-1.669263 |
-1.678553 |
|
|
|
-1.262984 |
|
|
|
| 6p |
-0.799756 |
-0.816112 |
-1.050161 |
-0.825890 |
|
|
|
-0.777471 |
-0.750502 |
|
|
| 6d |
-0.142481 |
-0.153703 |
-0.103423 |
-0.092540 |
|
|
|
-0.127655 |
-0.086266 |
|
|
| 7s |
-0.129653 |
-0.134875 |
-0.158073 |
-0.157960 |
|
|
|
-0.123018 |
|
|
|
| Protactinium; Pa+ [Rn] 5f2 7s2 |
|
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 |
-4113.027310 |
-4123.563952 |
|
|
|
-3606.621591 |
|
|
|
| 2s |
-624.162017 |
-624.160122 |
-765.892547 |
-768.612214 |
|
|
|
-624.159345 |
|
|
|
| 2p |
-603.761851 |
-603.759806 |
-738.407213 |
-641.819283 |
|
|
|
-603.759367 |
-607.171643 |
|
|
| 3s |
-156.757209 |
-156.759047 |
-192.914592 |
-193.648735 |
|
|
|
-156.750679 |
|
|
|
| 3p |
-146.776181 |
-146.777717 |
-180.428926 |
-158.313525 |
|
|
|
-146.769955 |
-150.238325 |
|
|
| 3d |
-128.071960 |
-128.072560 |
-130.424304 |
-127.146553 |
|
|
|
-128.066671 |
-124.225880 |
|
|
| 4s |
-39.354546 |
-39.354641 |
-48.952368 |
-49.152282 |
|
|
|
-39.350012 |
|
|
|
| 4p |
-34.772973 |
-34.773167 |
-43.344764 |
-37.588515 |
|
|
|
-34.768339 |
-35.503439 |
|
|
| 4d |
-26.223208 |
-26.223698 |
-26.544764 |
-25.769908 |
|
|
|
-26.218267 |
-25.090353 |
|
|
| 5s |
-8.752747 |
-8.767051 |
-10.996201 |
-13.120285 |
|
|
|
-8.733972 |
|
|
|
| 5p |
-6.999090 |
-7.014460 |
-8.834806 |
-11.048749 |
|
|
|
-6.979245 |
-6.996429 |
|
|
| 4f |
-14.395776 |
-14.397314 |
-13.268864 |
-7.483499 |
|
|
|
-14.389740 |
-12.892207 |
|
|
| 5d |
-3.949183 |
-3.966722 |
-3.837478 |
-3.693090 |
|
|
|
-3.927209 |
-3.565277 |
|
|
| 5f |
-0.602269 |
-1.584944 |
-0.372455 |
-0.362141 |
|
|
|
-1.552603 |
-0.345741 |
|
|
| 6s |
-1.570002 |
-1.089396 |
-1.938069 |
-1.948490 |
|
|
|
-1.062718 |
|
|
|
| 6p |
-1.077008 |
-0.620455 |
-1.316928 |
-1.091187 |
|
|
|
-0.580599 |
-1.013506 |
|
|
| 7s |
-0.326298 |
-0.328207 |
-0.364790 |
-0.365228 |
|
|
|
-0.324175 |
|
|
|
