|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Radium; Ra [Rn] 7s2 | ||||
| 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 | -3793.581837 | -3802.484706 |
| -3362.736563 | ||||
| 2s | -577.101208 | -577.101208 | -697.162810 | -699.435484 |
| -577.101208 | ||||
| 2p | -557.513214 | -557.513214 | -671.475213 | -590.162055 |
| -557.513214 | -560.109138 | |||
| 3s | -142.632426 | -142.632426 | -173.015134 | -173.619418 |
| -142.632426 | ||||
| 3p | -133.123250 | -133.123250 | -161.338908 | -142.883978 |
| -133.123250 | -135.955553 | |||
| 3d | -115.306476 | -115.306476 | -117.166082 | -114.362488 |
| -115.306476 | -111.870993 | |||
| 4s | -34.525628 | -34.525628 | -42.412609 | -42.573968 |
| -34.525628 | ||||
| 4p | -30.221208 | -30.221208 | -37.222438 | -32.502039 |
| -30.221208 | -30.746448 | |||
| 4d | -22.208125 | -22.208125 | -22.381087 | -21.735595 |
| -22.208125 | -21.171663 | |||
| 4f | -11.181066 | -11.181066 | -10.167512 | -10.046721 |
| -11.181066 | -9.865421 | |||
| 5s | -7.139137 | -7.139137 | -8.832818 | -8.875065 |
| -7.139137 | ||||
| 5p | -5.547203 | -5.547203 | -6.896142 | -5.852153 |
| -5.547203 | -5.464147 | |||
| 5d | -2.819853 | -2.819853 | -2.655697 | -2.548961 |
| -2.819853 | -2.451623 | |||
| 6s | -1.051350 | -1.051350 | -1.280047 | -1.288559 |
| -1.051350 | ||||
| 6p | -0.634674 | -0.634674 | -0.766500 | -0.613729 |
| -0.634674 | -0.559124 | |||
| 7s | -0.113732 | -0.113732 | -0.125329 | -0.125440 |
| -0.113732 | ||||
| Radium; Ra+ [Rn] 7s1 | ||||
| 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 | -3793.794989 | -3802.698191 |
| -3362.931121 | ||||
| 2s | -577.296878 | -577.295835 | -697.375646 | -699.648778 |
| -577.295717 | ||||
| 2p | -557.708882 | -557.707836 | -671.688036 | -590.375323 |
| -557.707723 | -560.321941 | |||
| 3s | -142.828057 | -142.827025 | -173.227903 | -173.832669 |
| -142.826897 | ||||
| 3p | -133.318884 | -133.317851 | -161.551677 | -143.097221 |
| -133.317725 | -136.168311 | |||
| 3d | -115.502117 | -115.501078 | -117.378845 | -114.575734 |
| -115.500961 | -112.083754 | |||
| 4s | -34.721157 | -34.720173 | -42.625281 | -42.787128 |
| -34.719963 | ||||
| 4p | -30.416735 | -30.415753 | -37.435108 | -32.715181 |
| -30.415539 | -30.959093 | |||
| 4d | -22.403650 | -22.402670 | -22.593729 | -21.948722 |
| -22.402452 | -21.384297 | |||
| 4f | -11.376591 | -11.375612 | -10.380143 | -10.259840 |
| -11.375393 | -10.078048 | |||
| 5s | -7.334241 | -7.333442 | -9.045103 | -9.087842 |
| -7.332912 | ||||
| 5p | -5.742247 | -5.741482 | -7.108375 | -6.064794 |
| -5.740891 | -5.676259 | |||
| 5d | -3.014704 | -3.014059 | -2.867578 | -2.761304 |
| -3.013252 | -2.663447 | |||
| 6s | -1.244126 | -1.244288 | -1.490285 | -1.499314 |
| -1.242073 | ||||
| 6p | -0.825940 | -0.826756 | -0.975427 | -0.821802 |
| -0.823186 | -0.765998 | |||
| 7s | -0.264219 | -0.272347 | -0.291327 | -0.291778 |
| -0.251764 | ||||