Key to notation
91 Pa [Rn] 5f^2 6d^1 7s^2
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
91 Pa+ [Rn] 5f^2 7s^2
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
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