| Atomic Reference Data for Electronic Structure Calculations |
|
| Tin; [Kr] 4d10 5s2 5p2 50Sn[Kr] 4d10 5s2 5p2 |
|
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 |
-1059.406319 |
-1060.145644 |
|
|
|
-1026.756295 |
|
|
|
| 2s |
-151.523991 |
-151.519055 |
-160.105749 |
-160.260500 |
|
|
|
-151.518556 |
|
|
|
| 2p |
-141.821093 |
-141.816346 |
-149.766139 |
-144.111626 |
|
|
|
-141.815449 |
-141.368700 |
|
|
| 3s |
-29.125969 |
-29.121399 |
-30.891860 |
-30.920177 |
|
|
|
-29.120303 |
|
|
|
| 3p |
-25.117913 |
-25.113387 |
-26.656377 |
-25.619497 |
|
|
|
-25.112196 |
-25.122080 |
|
|
| 3d |
-17.657276 |
-17.652681 |
-17.573124 |
-17.400975 |
|
|
|
-17.651615 |
-17.254826 |
|
|
| 4s |
-4.546335 |
-4.542607 |
-4.892751 |
-4.896669 |
|
|
|
-4.540200 |
|
|
|
| 4p |
-3.211998 |
-3.208499 |
-3.477532 |
-3.286467 |
|
|
|
-3.205664 |
-3.198057 |
|
|
| 4d |
-1.004952 |
-1.003200 |
-0.976190 |
-0.953808 |
|
|
|
-0.996903 |
-0.937712 |
|
|
| 5s |
-0.369349 |
-0.382894 |
-0.395936 |
-0.396243 |
|
|
|
-0.344764 |
|
|
|
| 5p |
-0.144450 |
-0.158298 |
-0.153892 |
-0.142153 |
|
|
|
-0.120154 |
-0.136895 |
|
|
| Tin; Sn+ [Kr] 4d10 5s2 5p1 |
|
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 |
-1059.704914 |
-1060.444077 |
|
|
|
-1027.057277 |
|
|
|
| 2s |
-151.819114 |
-151.818139 |
-160.402748 |
-160.557355 |
|
|
|
-151.817819 |
|
|
|
| 2p |
-142.116430 |
-142.115579 |
-150.063409 |
-144.408702 |
|
|
|
-142.115007 |
-141.665903 |
|
|
| 3s |
-29.420760 |
-29.419999 |
-31.188544 |
-31.216726 |
|
|
|
-29.419302 |
|
|
|
| 3p |
-25.412732 |
-25.412000 |
-26.953092 |
-25.916066 |
|
|
|
-25.411242 |
-25.418779 |
|
|
| 3d |
-17.952052 |
-17.951277 |
-17.869764 |
-17.697479 |
|
|
|
-17.950599 |
-17.551462 |
|
|
| 4s |
-4.840552 |
-4.840283 |
-5.188963 |
-5.192747 |
|
|
|
-4.838746 |
|
|
|
| 4p |
-3.506142 |
-3.506017 |
-3.773712 |
-3.582496 |
|
|
|
-3.504204 |
-3.494210 |
|
|
| 4d |
-1.298071 |
-1.299029 |
-1.271323 |
-1.248754 |
|
|
|
-1.295045 |
-1.232740 |
|
|
| 5s |
-0.634789 |
-0.645119 |
-0.665778 |
-0.666049 |
|
|
|
-0.621410 |
|
|
|
| 5p |
-0.387411 |
-0.398124 |
-0.401486 |
-0.386507 |
|
|
|
-0.373385 |
-0.379742 |
|
|
