| Atomic Reference Data for Electronic Structure Calculations |
|
| Radon; Rn [Xe] 4f14 5d10 6s2 6p6 |
|
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 |
-3590.911234 |
-3598.855827 |
|
|
|
-3204.756288 |
|
|
|
| 2s |
-546.577960 |
-546.577960 |
-653.943650 |
-655.954489 |
|
|
|
-546.577960 |
|
|
|
| 2p |
-527.533025 |
-527.533025 |
-629.384272 |
-557.005834 |
|
|
|
-527.533025 |
-529.745459 |
|
|
| 3s |
-133.369144 |
-133.369144 |
-160.451783 |
-160.979050 |
|
|
|
-133.369144 |
|
|
|
| 3p |
-124.172862 |
-124.172862 |
-149.290847 |
-132.962557 |
|
|
|
-124.172862 |
-126.726749 |
|
|
| 3d |
-106.945006 |
-106.945006 |
-108.610708 |
-106.090128 |
|
|
|
-106.945006 |
-103.858731 |
|
|
| 4s |
-31.230804 |
-31.230804 |
-38.215793 |
-38.353106 |
|
|
|
-31.230804 |
|
|
|
| 4p |
-27.108985 |
-27.108985 |
-33.292086 |
-29.165132 |
|
|
|
-27.108985 |
-27.607283 |
|
|
| 4d |
-19.449994 |
-19.449994 |
-19.630351 |
-19.059234 |
|
|
|
-19.449994 |
-18.565610 |
|
|
| 4f |
-8.953318 |
-8.953318 |
-8.102001 |
-7.995594 |
|
|
|
-8.953318 |
-7.843506 |
|
|
| 5s |
-5.889683 |
-5.889683 |
-7.349489 |
-7.383977 |
|
|
|
-5.889683 |
|
|
|
| 5p |
-4.408702 |
-4.408702 |
-5.558376 |
-4.687307 |
|
|
|
-4.408702 |
-4.359837 |
|
|
| 5d |
-1.911329 |
-1.911329 |
-1.793818 |
-1.708347 |
|
|
|
-1.911329 |
-1.631236 |
|
|
| 6s |
-0.626570 |
-0.626570 |
-0.804950 |
-0.811281 |
|
|
|
-0.626570 |
|
|
|
| 6p |
-0.293180 |
-0.293180 |
-0.387498 |
-0.289891 |
|
|
|
-0.293180 |
-0.255692 |
|
|
| Radon; Rn+ [Xe] 4f14 5d10 6s2 6p5 |
|
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 |
-3591.262329 |
-3599.205691 |
|
|
|
-3205.098338 |
|
|
|
| 2s |
-546.919858 |
-546.919586 |
-654.293231 |
-656.303179 |
|
|
|
-546.919164 |
|
|
|
| 2p |
-527.875083 |
-527.874920 |
-629.734142 |
-557.354648 |
|
|
|
-527.874276 |
-530.095111 |
|
|
| 3s |
-133.710589 |
-133.710381 |
-160.800822 |
-161.327271 |
|
|
|
-133.709849 |
|
|
|
| 3p |
-124.514348 |
-124.514178 |
-149.639944 |
-133.310788 |
|
|
|
-124.513571 |
-127.075780 |
|
|
| 3d |
-107.286516 |
-107.286323 |
-108.959739 |
-106.438335 |
|
|
|
-107.285757 |
-104.207744 |
|
|
| 4s |
-31.571779 |
-31.571784 |
-38.564411 |
-38.700933 |
|
|
|
-31.570847 |
|
|
|
| 4p |
-27.449958 |
-27.449988 |
-33.640710 |
-29.512910 |
|
|
|
-27.449002 |
-27.955826 |
|
|
| 4d |
-19.790948 |
-19.790996 |
-19.978867 |
-19.406950 |
|
|
|
-19.789974 |
-18.914099 |
|
|
| 4f |
-9.294243 |
-9.294310 |
-8.450449 |
-8.343254 |
|
|
|
-9.293252 |
-8.191939 |
|
|
| 5s |
-6.228898 |
-6.229753 |
-7.696701 |
-7.730454 |
|
|
|
-6.227190 |
|
|
|
| 5p |
-4.747644 |
-4.748647 |
-5.905405 |
-5.033342 |
|
|
|
-4.745792 |
-4.706453 |
|
|
| 5d |
-2.249004 |
-2.250891 |
-2.138982 |
-2.052722 |
|
|
|
-2.246258 |
-1.976010 |
|
|
| 6s |
-0.940318 |
-0.949459 |
-1.132076 |
-1.138746 |
|
|
|
-0.929994 |
|
|
|
| 6p |
-0.590587 |
-0.599678 |
-0.700457 |
-0.593265 |
|
|
|
-0.580343 |
-0.553814 |
|
|
