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Atomic Reference Data for Electronic Structure Calculations, Cadmium
Cadmium (Key to notation)
48 Cd [Kr] 4d10 5s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -5462.390982 | -5462.390982 | -5583.648689 | -5582.286913 |
| Ekin = | 5459.099922 | 5459.099922 | 5839.236393 | 5793.217213 |
| Ecoul = | 2233.419308 | 2233.419308 | 2265.151850 | 2262.334423 |
| Eenuc = | -13008.902423 | -13008.902423 | -13545.979295 | -13496.044867 |
| Exc = | -146.007788 | -146.007788 | -142.057637 | -141.793682 |
| 1s | -941.476646 | -941.476646 -941.476646 | -968.685259 | -969.310165 |
| 2s | -136.832490 | -136.832490 -136.832490 | -143.971950 | -144.099975 |
| 2p | -127.635120 | -127.635120 -127.635120 | -134.228401 -127.218969 | -129.523048 |
| 3s | -25.379908 | -25.379908 -25.379908 | -26.826880 | -26.849077 |
| 3p | -21.637522 | -21.637522 -21.637522 | -22.890728 -21.637989 | -22.045804 |
| 3d | -14.685252 | -14.685252 -14.685252 | -14.613763 -14.357938 | -14.474437 |
| 4s | -3.596069 | -3.596069 -3.596069 | -3.874574 | -3.877079 |
| 4p | -2.395260 | -2.395260 -2.395260 | -2.605274 -2.389721 | -2.457772 |
| 4d | -0.470530 | -0.470530 -0.470530 | -0.454121 -0.428348 | -0.438592 |
| 5s | -0.204228 | -0.204228 -0.204228 | -0.218221 | -0.218222 |
48 Cd+ [Kr] 4d10 5s1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -5462.057784 | -5462.065582 | -5583.295907 | -5581.934171 |
| Ekin = | 5458.786757 | 5458.796900 | 5838.860540 | 5792.862560 |
| Ecoul = | 2218.407164 | 2218.471171 | 2249.707430 | 2246.887349 |
| Eenuc = | -12993.458446 | -12993.530300 | -13530.030073 | -13480.114138 |
| Exc = | -145.793259 | -145.803354 | -141.833804 | -141.569943 |
| 1s | -941.794919 | -941.793920 -941.792879 | -969.013341 | -969.638063 |
| 2s | -137.147869 | -137.146447 -137.146208 | -144.296135 | -144.424186 |
| 2p | -127.950692 | -127.949319 -127.948981 | -134.552859 -127.543329 | -129.847454 |
| 3s | -25.696202 | -25.695102 -25.694355 | -27.152029 | -27.174297 |
| 3p | -21.953796 | -21.952686 -21.951957 | -23.215845 -21.963130 | -22.371008 |
| 3d | -15.001258 | -15.000056 -14.999488 | -14.938572 -14.682762 | -14.799329 |
| 4s | -3.914158 | -3.913549 -3.912206 | -4.201748 | -4.204337 |
| 4p | -2.713576 | -2.713321 -2.711307 | -2.932777 -2.717389 | -2.785474 |
| 4d | -0.786279 | -0.788652 -0.752966 | -0.779052 -0.781299 | -0.763423 |
| 5s | -0.467975 | -0.481110 -0.449823 | -0.493205 | -0.493257 |
Created October 15, 2015, Updated September 4, 2024