|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Thorium; Th [Rn] 6d2 7s2 | ||||
| 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 | ||||
| Thorium; Th+ [Rn] 6d2 7s1 | ||||
| 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 | ||||