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Atomic Reference Data for Electronic Structure Calculations, Actinium

Actinium

Key to notation
89 Ac [Rn] 6d1 7s2
EnergyLDALSDRLDAScRLDA
Etot =-23716.496952-23716.500662-25713.136323-25632.721550
Ekin =23709.59434723709.59900830870.78483929658.268932
Ecoul =9262.6118839262.6735299671.3644329620.065389
Eenuc =-56286.016507-56286.081704-65878.529535-64535.768942
Exc =-402.686674-402.691495-376.756059-375.286929
1s-3443.110367-3443.109623
-3443.109632
-3897.960030-3907.380523
2s-592.622878-592.622400
-592.621876
-719.545520-721.959963
2p-572.762700-572.762168
-572.761751
-693.272445
-575.602165
-607.131247
3s-147.320716-147.320128
-147.319840
-179.517698-180.163528
3p-137.654394-137.653798
-137.653524
-167.576374
-140.671853
-147.967919
3d-119.541743-119.541194
-119.540823
-121.542157
-115.958328
-118.587738
4s-36.158260-36.157753
-36.157316
-44.571595-44.745643
4p-31.761846-31.761351
-31.760890
-39.244686
-32.338307
-34.199462
4d-23.570610-23.570149
-23.569619
-23.776608
-22.489310
-23.090599
4f-12.278225-12.277773
-12.277225
-11.214246
-10.888518
-11.085209
5s-7.713078-7.713073
-7.711677
-9.572145-9.618135
5p-6.065110-6.065102
-6.063715
-7.560786
-5.999442
-6.419988
5d-3.222752-3.222848
-3.221266
-3.068997
-2.842064
-2.949987
6s-1.196980-1.201115
-1.191448
-1.485427-1.494579
6p-0.744524-0.749893
-0.737722
-0.926213
-0.679081
-0.743495
6d-0.137786-0.144561
-0.129692
-0.096589
-0.082506
-0.088012
7s-0.126551-0.130647
-0.121751
-0.149521-0.149585
89 Ac+ [Rn] 7s2
EnergyLDALSDRLDAScRLDA
Etot =-23716.244377-23716.244377-25712.941898-25632.526764
Ekin =23709.36267723709.36267730870.73198529658.156791
Ecoul =9237.8604779237.8604779648.0883229596.715329
Eenuc =-56261.029709-56261.029709-65855.225932-64512.333114
Exc =-402.437822-402.437822-376.536274-375.065770
1s-3443.392570-3443.392570
-3443.392570
-3898.223580-3907.645259
2s-592.906816-592.906816
-592.906816
-719.811181-722.226537
2p-573.046549-573.046549
-573.046549
-693.537870
-575.867829
-607.397766
3s-147.603910-147.603910
-147.603910
-179.783030-180.429700
3p-137.937612-137.937612
-137.937612
-167.841721
-140.937164
-148.234077
3d-119.825211-119.825211
-119.825211
-121.807683
-116.223829
-118.854084
4s-36.440818-36.440818
-36.440818
-44.836549-45.011419
4p-32.044406-32.044406
-32.044406
-39.509644
-32.603209
-34.465200
4d-23.853213-23.853213
-23.853213
-24.041552
-22.754236
-23.356352
4f-12.560817-12.560817
-12.560817
-11.479160
-11.153422
-11.350935
5s-7.994355-7.994355
-7.994355
-9.836464-9.883271
5p-6.346258-6.346258
-6.346258
-7.825028
-6.263503
-6.684913
5d-3.503543-3.503543
-3.503543
-3.332861
-3.105865
-3.214632
6s-1.469230-1.469230
-1.469230
-1.746064-1.756075
6p-1.011062-1.011062
-1.011062
-1.183797
-0.932278
-0.998920
7s-0.317047-0.317047
-0.317047
-0.346878-0.347491

 

Created October 15, 2015, Updated April 21, 2017