Key to notation
90 Th [Rn] 6d^2 7s^2
LDA LSD RLDA ScRLDA
Etot = -24353.832231 -24353.847359 -26460.742639 -26373.785954
Ekin = 24346.845656 24346.864361 31945.510238 30647.359799
Ecoul = 9483.654939 9483.843618 9912.388894 9857.992062
Eenuc = -57774.567583 -57774.771297 -67935.760645 -66497.743484
Exc = -409.765243 -409.784042 -382.881127 -381.394331
1s -3524.439052 -3524.436771 -4004.437598 -4014.403780
-3524.436766
2s -608.350958 -608.349337 -742.469605 -745.034031
-608.348019
2p -588.218112 -588.216358 -715.595823 -624.369811
-588.215300 -591.308934
3s -152.079741 -152.077856 -186.178909 -186.868857
-152.077123
3p -142.255810 -142.253905 -173.967242 -153.141214
-142.253208 -145.462318
3d -123.846396 -123.844606 -125.990043 -122.878733
-123.843668 -120.105576
4s -37.814094 -37.812426 -46.778795 -46.966396
-37.811321
4p -33.325252 -33.323615 -41.312728 -35.922957
-33.322449 -33.951214
4d -24.955184 -24.953631 -25.191799 -24.463333
-24.952296 -23.822785
4f -13.397389 -13.395851 -12.276395 -12.138754
-13.394484 -11.925752
5s -8.287057 -8.286621 -10.317430 -10.367446
-8.283231
5p -6.582810 -6.582381 -8.230184 -6.985658
-6.578995 -6.530674
5d -3.625729 -3.625553 -3.478102 -3.346091
-3.621703 -3.226924
6s -1.333769 -1.342377 -1.679820 -1.689671
-1.320802
6p -0.846921 -0.857746 -1.075929 -0.861626
-0.831587 -0.787122
6d -0.172896 -0.185998 -0.130465 -0.118704
-0.155597 -0.111179
7s -0.135872 -0.143059 -0.167099 -0.167110
-0.126785
90 Th+ [Rn] 6d^2 7s^1
LDA LSD RLDA ScRLDA
Etot = -24353.613380 -24353.644823 -26460.483159 -26373.526369
Ekin = 24346.641384 24346.682002 31945.147339 30647.054307
Ecoul = 9465.142776 9465.460452 9892.407038 9837.967617
Eenuc = -57755.780448 -57756.133470 -67915.322408 -66477.320035
Exc = -409.617093 -409.653807 -382.715128 -381.228257
1s -3524.646974 -3524.643264 -4004.662845 -4014.629168
-3524.643015
2s -608.558437 -608.555476 -742.693665 -745.258501
-608.553944
2p -588.425608 -588.422498 -715.819960 -624.594267
-588.421243 -591.532950
3s -152.287294 -152.284038 -186.402977 -187.093396
-152.283112
3p -142.463362 -142.460085 -174.191305 -153.365747
-142.459198 -145.686378
3d -124.053913 -124.050762 -126.214034 -123.103205
-124.049631 -120.329574
4s -38.021620 -38.018631 -47.002853 -47.190942
-38.017217
4p -33.532776 -33.529822 -41.536783 -36.147490
-33.528339 -34.175253
4d -25.162699 -25.159838 -25.415820 -24.687841
-25.158173 -24.046801
4f -13.604909 -13.602062 -12.500416 -12.363265
-13.600367 -12.149770
5s -8.494260 -8.492769 -10.541182 -10.591693
-8.488587
5p -6.789967 -6.788517 -8.453897 -7.209796
-6.784278 -6.754284
5d -3.832740 -3.831667 -3.701514 -3.569972
-3.826743 -3.450285
6s -1.539654 -1.548343 -1.902170 -1.912536
-1.523509
6p -1.052152 -1.063453 -1.297813 -1.083394
-1.032818 -1.008027
6d -0.369420 -0.385831 -0.337967 -0.325212
-0.342633 -0.316105
7s -0.304886 -0.319296 -0.355405 -0.355794
-0.279231
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