|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Cesium; Cs [Xe] 6s1 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -7550.557710 | -7550.561866 | -7772.666770 | -7769.373337 |
| Ekin | 7546.734488 | 7546.740568 | 8252.878117 | 8162.159299 |
| Ecoul | 2988.242134 | 2988.348332 | 3046.118498 | 3040.791832 |
| Eenuc | -17904.906060 | -17905.016432 | -18896.908146 | -18797.990281 |
| Exc | -180.628271 | -180.634333 | -174.755239 | -174.334186 |
| 1s | -1256.738791 | -1256.736881 | -1306.692814 | -1307.794166 |
| -1256.736717 | ||||
| 2s | -191.981873 | -191.979944 | -205.181744 | -205.423539 |
| -191.979840 | ||||
| 2p | -180.995344 | -180.993410 | -193.280344 | -184.579273 |
| -180.993314 | -180.463172 | |||
| 3s | -39.851584 | -39.849682 | -42.664209 | -42.713602 |
| -39.849537 | ||||
| 3p | -35.166423 | -35.164518 | -37.648059 | -35.977860 |
| -35.164377 | -35.190893 | |||
| 3d | -26.418398 | -26.416487 | -26.303331 | -26.023693 |
| -26.416357 | -25.778945 | |||
| 4s | -7.455966 | -7.454159 | -8.041899 | -8.051051 |
| -7.453861 | ||||
| 4p | -5.769326 | -5.767535 | -6.235768 | -5.889463 |
| -5.767209 | -5.729797 | |||
| 4d | -2.848386 | -2.846645 | -2.778603 | -2.731851 |
| -2.846231 | -2.694396 | |||
| 5s | -0.915819 | -0.914597 | -0.984885 | -0.986167 |
| -0.913345 | ||||
| 5p | -0.504903 | -0.504222 | -0.542233 | -0.500089 |
| -0.501909 | -0.481197 | |||
| 6s | -0.078699 | -0.084555 | -0.081614 | -0.081620 |
| -0.068328 | ||||
| Cesium; Cs+ [Kr] 4d10 5s2 5p6 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -7550.416737 | -7550.416737 | -7772.520145 | -7769.226699 |
| Ekin | 7546.603628 | 7546.603628 | 8252.729073 | 8162.016491 |
| Ecoul | 2977.950098 | 2977.950098 | 3035.506584 | 3030.174906 |
| Eenuc | -17894.442887 | -17894.442887 | -18886.105496 | -18787.188866 |
| Exc | -180.527576 | -180.527576 | -174.650307 | -174.229230 |
| 1s | -1256.928252 | -1256.928252 | -1306.888262 | -1307.989649 |
| -1256.928252 | ||||
| 2s | -192.171307 | -192.171307 | -205.377059 | -205.618939 |
| -192.171307 | ||||
| 2p | -181.184757 | -181.184757 | -193.475623 | -184.774638 |
| -181.184757 | -180.658453 | |||
| 3s | -40.041005 | -40.041005 | -42.859509 | -42.908994 |
| -40.041005 | ||||
| 3p | -35.355842 | -35.355842 | -37.843354 | -36.173245 |
| -35.355842 | -35.386184 | |||
| 3d | -26.607827 | -26.607827 | -26.498631 | -26.219085 |
| -26.607827 | -25.974244 | |||
| 4s | -7.645151 | -7.645151 | -8.236970 | -8.246218 |
| -7.645151 | ||||
| 4p | -5.958484 | -5.958484 | -6.430813 | -6.084588 |
| -5.958484 | -5.924819 | |||
| 4d | -3.037466 | -3.037466 | -2.973541 | -2.926880 |
| -3.037466 | -2.889325 | |||
| 5s | -1.103627 | -1.103627 | -1.178699 | -1.180083 |
| -1.103627 | ||||
| 5p | -0.690892 | -0.690892 | -0.734379 | -0.691810 |
| -0.690892 | -0.672548 | |||