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Atomic Reference Data for Electronic Structure Calculations, Radium
Radium (Key to notation)
88 Ra [Rn] 7s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -23088.688083 | -23088.688083 | -24980.062201 | -24905.739724 |
| Ekin = | 23081.867528 | 23081.867528 | 29829.160514 | 28696.848125 |
| Ecoul = | 9045.587062 | 9045.587062 | 9435.543436 | 9387.182637 |
| Eenuc = | -54820.474650 | -54820.474650 | -63874.100552 | -62620.553123 |
| Exc = | -395.668023 | -395.668023 | -370.665599 | -369.217363 |
| 1s | -3362.736563 | -3362.736563 -3362.736563 | -3793.581837 | -3802.484706 |
| 2s | -577.101208 | -577.101208 -577.101208 | -697.162810 | -699.435484 |
| 2p | -557.513214 | -557.513214 -557.513214 | -671.475213 -560.109138 | -590.162055 |
| 3s | -142.632426 | -142.632426 -142.632426 | -173.015134 | -173.619418 |
| 3p | -133.123250 | -133.123250 -133.123250 | -161.338908 -135.955553 | -142.883978 |
| 3d | -115.306476 | -115.306476 -115.306476 | -117.166082 -111.870993 | -114.362488 |
| 4s | -34.525628 | -34.525628 -34.525628 | -42.412609 | -42.573968 |
| 4p | -30.221208 | -30.221208 -30.221208 | -37.222438 -30.746448 | -32.502039 |
| 4d | -22.208125 | -22.208125 -22.208125 | -22.381087 -21.171663 | -21.735595 |
| 4f | -11.181066 | -11.181066 -11.181066 | -10.167512 -9.865421 | -10.046721 |
| 5s | -7.139137 | -7.139137 -7.139137 | -8.832818 | -8.875065 |
| 5p | -5.547203 | -5.547203 -5.547203 | -6.896142 -5.464147 | -5.852153 |
| 5d | -2.819853 | -2.819853 -2.819853 | -2.655697 -2.451623 | -2.548961 |
| 6s | -1.051350 | -1.051350 -1.051350 | -1.280047 | -1.288559 |
| 6p | -0.634674 | -0.634674 -0.634674 | -0.766500 -0.559124 | -0.613729 |
| 7s | -0.113732 | -0.113732 -0.113732 | -0.125329 | -0.125440 |
88 Ra+ [Rn] 7s1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -23088.500536 | -23088.505772 | -24979.855529 | -24905.532817 |
| Ekin = | 23081.693063 | 23081.700536 | 29828.913874 | 28696.627134 |
| Ecoul = | 9028.545232 | 9028.637594 | 9417.007094 | 9368.604039 |
| Eenuc = | -54803.204503 | -54803.302950 | -63855.258026 | -62601.694046 |
| Exc = | -395.534328 | -395.540953 | -370.518471 | -369.069944 |
| 1s | -3362.932334 | -3362.931324 -3362.931121 | -3793.794989 | -3802.698191 |
| 2s | -577.296878 | -577.295835 -577.295717 | -697.375646 | -699.648778 |
| 2p | -557.708882 | -557.707836 -557.707723 | -671.688036 -560.321941 | -590.375323 |
| 3s | -142.828057 | -142.827025 -142.826897 | -173.227903 | -173.832669 |
| 3p | -133.318884 | -133.317851 -133.317725 | -161.551677 -136.168311 | -143.097221 |
| 3d | -115.502117 | -115.501078 -115.500961 | -117.378845 -112.083754 | -114.575734 |
| 4s | -34.721157 | -34.720173 -34.719963 | -42.625281 | -42.787128 |
| 4p | -30.416735 | -30.415753 -30.415539 | -37.435108 -30.959093 | -32.715181 |
| 4d | -22.403650 | -22.402670 -22.402452 | -22.593729 -21.384297 | -21.948722 |
| 4f | -11.376591 | -11.375612 -11.375393 | -10.380143 -10.078048 | -10.259840 |
| 5s | -7.334241 | -7.333442 -7.332912 | -9.045103 | -9.087842 |
| 5p | -5.742247 | -5.741482 -5.740891 | -7.108375 -5.676259 | -6.064794 |
| 5d | -3.014704 | -3.014059 -3.013252 | -2.867578 -2.663447 | -2.761304 |
| 6s | -1.244126 | -1.244288 -1.242073 | -1.490285 | -1.499314 |
| 6p | -0.825940 | -0.826756 -0.823186 | -0.975427 -0.765998 | -0.821802 |
| 7s | -0.264219 | -0.272347 -0.251764 | -0.291327 | -0.291778 |
Created October 15, 2015, Updated September 4, 2024