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Atomic Reference Data for Electronic Structure Calculations, Protactinium

Protactinium

Key to notation
91 Pa [Rn] 5f2 6d1 7s2
EnergyLDALSDRLDAScRLDA
Etot =-25001.291382-25001.320237-27223.303042-27129.338419
Ekin =24994.20059824994.23362033054.15260231664.960646
Ecoul =9743.1717079743.47770410187.10811710129.726035
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
EnergyLDALSDRLDAScRLDA
Etot =-25001.029240-25001.049158-27223.098163-27129.133740
Ekin =24993.95992824993.98222033054.08023331664.835482
Ecoul =9717.1475979717.32452310162.95156710105.460314
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 April 24, 2017