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Atomic Reference Data for Electronic Structure Calculations, Radon
Radon (Key to notation)
86 Rn [Xe] 4f14 5d10 6s2 6p6
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -21861.346869 | -21861.346869 | -23556.323085 | -23492.950469 |
| Ekin = | 21854.672700 | 21854.672700 | 27839.562791 | 26852.806124 |
| Ecoul = | 8632.016039 | 8632.016039 | 8980.890066 | 8938.051530 |
| Eenuc = | -51966.120382 | -51966.120382 | -60018.170941 | -58926.599137 |
| Exc = | -381.915225 | -381.915225 | -358.605001 | -357.208986 |
| 1s | -3204.756288 | -3204.756288 -3204.756288 | -3590.911234 | -3598.855827 |
| 2s | -546.577960 | -546.577960 -546.577960 | -653.943650 | -655.954489 |
| 2p | -527.533025 | -527.533025 -527.533025 | -629.384272 -529.745459 | -557.005834 |
| 3s | -133.369144 | -133.369144 -133.369144 | -160.451783 | -160.979050 |
| 3p | -124.172862 | -124.172862 -124.172862 | -149.290847 -126.726749 | -132.962557 |
| 3d | -106.945006 | -106.945006 -106.945006 | -108.610708 -103.858731 | -106.090128 |
| 4s | -31.230804 | -31.230804 -31.230804 | -38.215793 | -38.353106 |
| 4p | -27.108985 | -27.108985 -27.108985 | -33.292086 -27.607283 | -29.165132 |
| 4d | -19.449994 | -19.449994 -19.449994 | -19.630351 -18.565610 | -19.059234 |
| 4f | -8.953318 | -8.953318 -8.953318 | -8.102001 -7.843506 | -7.995594 |
| 5s | -5.889683 | -5.889683 -5.889683 | -7.349489 | -7.383977 |
| 5p | -4.408702 | -4.408702 -4.408702 | -5.558376 -4.359837 | -4.687307 |
| 5d | -1.911329 | -1.911329 -1.911329 | -1.793818 -1.631236 | -1.708347 |
| 6s | -0.626570 | -0.626570 -0.626570 | -0.804950 | -0.811281 |
| 6p | -0.293180 | -0.293180 -0.293180 | -0.387498 -0.255692 | -0.289891 |
86 Rn+ [Xe] 4f14 5d10 6s2 6p5
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -21860.907539 | -21860.912366 | -23555.874800 | -23492.511884 |
| Ekin = | 21854.258445 | 21854.264276 | 27839.097311 | 26852.394903 |
| Ecoul = | 8603.092915 | 8603.130249 | 8951.318617 | 8908.538753 |
| Eenuc = | -51936.651861 | -51936.694235 | -59987.996223 | -58896.546636 |
| Exc = | -381.607039 | -381.612655 | -358.294505 | -356.898904 |
| 1s | -3205.099250 | -3205.099181 -3205.098338 | -3591.262329 | -3599.205691 |
| 2s | -546.919858 | -546.919586 -546.919164 | -654.293231 | -656.303179 |
| 2p | -527.875083 | -527.874920 -527.874276 | -629.734142 -530.095111 | -557.354648 |
| 3s | -133.710589 | -133.710381 -133.709849 | -160.800822 | -161.327271 |
| 3p | -124.514348 | -124.514178 -124.513571 | -149.639944 -127.075780 | -133.310788 |
| 3d | -107.286516 | -107.286323 -107.285757 | -108.959739 -104.207744 | -106.438335 |
| 4s | -31.571779 | -31.571784 -31.570847 | -38.564411 | -38.700933 |
| 4p | -27.449958 | -27.449988 -27.449002 | -33.640710 -27.955826 | -29.512910 |
| 4d | -19.790948 | -19.790996 -19.789974 | -19.978867 -18.914099 | -19.406950 |
| 4f | -9.294243 | -9.294310 -9.293252 | -8.450449 -8.191939 | -8.343254 |
| 5s | -6.228898 | -6.229753 -6.227190 | -7.696701 | -7.730454 |
| 5p | -4.747644 | -4.748647 -4.745792 | -5.905405 -4.706453 | -5.033342 |
| 5d | -2.249004 | -2.250891 -2.246258 | -2.138982 -1.976010 | -2.052722 |
| 6s | -0.940318 | -0.949459 -0.929994 | -1.132076 | -1.138746 |
| 6p | -0.590587 | -0.599678 -0.580343 | -0.700457 -0.553814 | -0.593265 |
Created October 15, 2015, Updated September 4, 2024