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Atomic Reference Data for Electronic Structure Calculations, Thorium
Thorium (Key to notation)
90 Th [Rn] 6d2 7s2
| Energy | 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 -3524.436766 | -4004.437598 | -4014.403780 |
| 2s | -608.350958 | -608.349337 -608.348019 | -742.469605 | -745.034031 |
| 2p | -588.218112 | -588.216358 -588.215300 | -715.595823 -591.308934 | -624.369811 |
| 3s | -152.079741 | -152.077856 -152.077123 | -186.178909 | -186.868857 |
| 3p | -142.255810 | -142.253905 -142.253208 | -173.967242 -145.462318 | -153.141214 |
| 3d | -123.846396 | -123.844606 -123.843668 | -125.990043 -120.105576 | -122.878733 |
| 4s | -37.814094 | -37.812426 -37.811321 | -46.778795 | -46.966396 |
| 4p | -33.325252 | -33.323615 -33.322449 | -41.312728 -33.951214 | -35.922957 |
| 4d | -24.955184 | -24.953631 -24.952296 | -25.191799 -23.822785 | -24.463333 |
| 4f | -13.397389 | -13.395851 -13.394484 | -12.276395 -11.925752 | -12.138754 |
| 5s | -8.287057 | -8.286621 -8.283231 | -10.317430 | -10.367446 |
| 5p | -6.582810 | -6.582381 -6.578995 | -8.230184 -6.530674 | -6.985658 |
| 5d | -3.625729 | -3.625553 -3.621703 | -3.478102 -3.226924 | -3.346091 |
| 6s | -1.333769 | -1.342377 -1.320802 | -1.679820 | -1.689671 |
| 6p | -0.846921 | -0.857746 -0.831587 | -1.075929 -0.787122 | -0.861626 |
| 6d | -0.172896 | -0.185998 -0.155597 | -0.130465 -0.111179 | -0.118704 |
| 7s | -0.135872 | -0.143059 -0.126785 | -0.167099 | -0.167110 |
90 Th+ [Rn] 6d2 7s1
| Energy | 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 -3524.643015 | -4004.662845 | -4014.629168 |
| 2s | -608.558437 | -608.555476 -608.553944 | -742.693665 | -745.258501 |
| 2p | -588.425608 | -588.422498 -588.421243 | -715.819960 -591.532950 | -624.594267 |
| 3s | -152.287294 | -152.284038 -152.283112 | -186.402977 | -187.093396 |
| 3p | -142.463362 | -142.460085 -142.459198 | -174.191305 -145.686378 | -153.365747 |
| 3d | -124.053913 | -124.050762 -124.049631 | -126.214034 -120.329574 | -123.103205 |
| 4s | -38.021620 | -38.018631 -38.017217 | -47.002853 | -47.190942 |
| 4p | -33.532776 | -33.529822 -33.528339 | -41.536783 -34.175253 | -36.147490 |
| 4d | -25.162699 | -25.159838 -25.158173 | -25.415820 -24.046801 | -24.687841 |
| 4f | -13.604909 | -13.602062 -13.600367 | -12.500416 -12.149770 | -12.363265 |
| 5s | -8.494260 | -8.492769 -8.488587 | -10.541182 | -10.591693 |
| 5p | -6.789967 | -6.788517 -6.784278 | -8.453897 -6.754284 | -7.209796 |
| 5d | -3.832740 | -3.831667 -3.826743 | -3.701514 -3.450285 | -3.569972 |
| 6s | -1.539654 | -1.548343 -1.523509 | -1.902170 | -1.912536 |
| 6p | -1.052152 | -1.063453 -1.032818 | -1.297813 -1.008027 | -1.083394 |
| 6d | -0.369420 | -0.385831 -0.342633 | -0.337967 -0.316105 | -0.325212 |
| 7s | -0.304886 | -0.319296 -0.279231 | -0.355405 | -0.355794 |
Created October 15, 2015, Updated September 3, 2024