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Atomic Reference Data for Electronic Structure Calculations, Tin
Tin (Key to notation)
50 Sn [Kr] 4d10 5s2 5p2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -6019.953353 | -6019.972345 | -6165.265632 | -6163.492534 |
| Ekin = | 6016.512431 | 6016.536637 | 6473.774440 | 6417.478715 |
| Ecoul = | 2438.225987 | 2438.471160 | 2476.231135 | 2472.824352 |
| Eenuc = | -14319.014475 | -14319.277472 | -14964.044067 | -14902.872335 |
| Exc = | -155.677296 | -155.702670 | -151.227140 | -150.923266 |
| 1s | -1026.762169 | -1026.757550 -1026.756295 | -1059.406319 | -1060.145644 |
| 2s | -151.523991 | -151.519055 -151.518556 | -160.105749 | -160.260500 |
| 2p | -141.821093 | -141.816346 -141.815449 | -149.766139 -141.368700 | -144.111626 |
| 3s | -29.125969 | -29.121399 -29.120303 | -30.891860 | -30.920177 |
| 3p | -25.117913 | -25.113387 -25.112196 | -26.656377 -25.122080 | -25.619497 |
| 3d | -17.657276 | -17.652681 -17.651615 | -17.573124 -17.254826 | -17.400975 |
| 4s | -4.546335 | -4.542607 -4.540200 | -4.892751 | -4.896669 |
| 4p | -3.211998 | -3.208499 -3.205664 | -3.477532 -3.198057 | -3.286467 |
| 4d | -1.004952 | -1.003200 -0.996903 | -0.976190 -0.937712 | -0.953808 |
| 5s | -0.369349 | -0.382894 -0.344764 | -0.395936 | -0.396243 |
| 5p | -0.144450 | -0.158298 -0.120154 | -0.153892 -0.136895 | -0.142153 |
50 Sn+ [Kr] 4d10 5s2 5p1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -6019.690952 | -6019.697098 | -6165.004519 | -6163.231923 |
| Ekin = | 6016.269330 | 6016.277186 | 6473.534757 | 6417.239488 |
| Ecoul = | 2423.723365 | 2423.774975 | 2461.629379 | 2458.229132 |
| Eenuc = | -14304.219171 | -14304.277136 | -14949.154396 | -14887.989970 |
| Exc = | -155.464476 | -155.472123 | -151.014260 | -150.710573 |
| 1s | -1027.058821 | -1027.058072 -1027.057277 | -1059.704914 | -1060.444077 |
| 2s | -151.819114 | -151.818139 -151.817819 | -160.402748 | -160.557355 |
| 2p | -142.116430 | -142.115579 -142.115007 | -150.063409 -141.665903 | -144.408702 |
| 3s | -29.420760 | -29.419999 -29.419302 | -31.188544 | -31.216726 |
| 3p | -25.412732 | -25.412000 -25.411242 | -26.953092 -25.418779 | -25.916066 |
| 3d | -17.952052 | -17.951277 -17.950599 | -17.869764 -17.551462 | -17.697479 |
| 4s | -4.840552 | -4.840283 -4.838746 | -5.188963 | -5.192747 |
| 4p | -3.506142 | -3.506017 -3.504204 | -3.773712 -3.494210 | -3.582496 |
| 4d | -1.298071 | -1.299029 -1.295045 | -1.271323 -1.232740 | -1.248754 |
| 5s | -0.634789 | -0.645119 -0.621410 | -0.665778 | -0.666049 |
| 5p | -0.387411 | -0.398124 -0.373385 | -0.401486 -0.379742 | -0.386507 |
Created October 15, 2015, Updated September 3, 2024