|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Cerium; Ce [Xe] 4f1 5d1 6s2 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -8563.360285 | -8563.372995 | -8844.886564 | -8840.235965 |
| Ekin | 8559.301423 | 8559.315999 | 9460.503125 | 9341.824041 |
| Ecoul | 3351.833535 | 3351.951026 | 3422.788864 | 3416.006087 |
| Eenuc | -20278.178413 | -20278.307405 | -21538.766207 | -21409.154942 |
| Exc | -196.316831 | -196.332615 | -189.412346 | -188.911151 |
| 1s | -1406.148284 | -1406.146012 | -1469.545032 | -1470.921989 |
| -1406.146030 | ||||
| 2s | -218.684842 | -218.683287 | -235.530285 | -235.839099 |
| -218.681761 | ||||
| 2p | -206.925148 | -206.923381 | -222.648191 | -211.562534 |
| -206.922285 | -206.405959 | |||
| 3s | -47.035283 | -47.039499 | -50.732489 | -50.798242 |
| -47.026461 | ||||
| 3p | -41.938282 | -41.942039 | -45.227471 | -43.047142 |
| -41.929920 | -42.034423 | |||
| 3d | -32.412569 | -32.415018 | -32.330578 | -31.964198 |
| -32.405508 | -31.641268 | |||
| 4s | -9.432744 | -9.445521 | -10.253086 | -10.266032 |
| -9.415425 | ||||
| 4p | -7.532106 | -7.544884 | -8.202550 | -7.727476 |
| -7.514797 | -7.511212 | |||
| 4d | -4.192548 | -4.205355 | -4.127385 | -4.060284 |
| -4.175243 | -4.005804 | |||
| 4f | -0.337442 | -0.350169 | -0.218982 | -0.212073 |
| -0.320436 | -0.206647 | |||
| 5s | -1.369728 | -1.381274 | -1.490643 | -1.492564 |
| -1.354368 | ||||
| 5p | -0.850110 | -0.861405 | -0.926609 | -0.855702 |
| -0.835191 | -0.824373 | |||
| 5d | -0.140550 | -0.149835 | -0.122052 | -0.117564 |
| -0.128708 | -0.114561 | |||
| 6s | -0.133974 | -0.138745 | -0.142238 | -0.142266 |
| -0.128126 | ||||
| Cerium; Ce+ [Xe] 4f1 5d2 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -8563.166327 | -8563.194798 | -8844.649068 | -8839.998524 |
| Ekin | 8559.113426 | 8559.147530 | 9460.178610 | 9341.545144 |
| Ecoul | 3344.674051 | 3344.926158 | 3414.460784 | 3407.680347 |
| Eenuc | -20270.657962 | -20270.937633 | -21529.921690 | -21400.358030 |
| Exc | -196.295842 | -196.330853 | -189.366772 | -188.865985 |
| 1s | -1406.273692 | -1406.268825 | -1469.692581 | -1471.069068 |
| -1406.268924 | ||||
| 2s | -218.806178 | -218.802712 | -235.672805 | -235.981513 |
| -218.800158 | ||||
| 2p | -207.046737 | -207.042912 | -222.791076 | -211.705165 |
| -207.041035 | -206.548653 | |||
| 3s | -47.157975 | -47.160193 | -50.876079 | -50.941808 |
| -47.146617 | ||||
| 3p | -42.060950 | -42.062710 | -45.371030 | -43.190697 |
| -42.050037 | -42.178012 | |||
| 3d | -32.534811 | -32.535361 | -32.473729 | -32.107343 |
| -32.525069 | -31.784443 | |||
| 4s | -9.555932 | -9.566953 | -10.396997 | -10.409939 |
| -9.535630 | ||||
| 4p | -7.655243 | -7.666265 | -8.346408 | -7.871310 |
| -7.634928 | -7.655038 | |||
| 4d | -4.315489 | -4.326623 | -4.270951 | -4.203837 |
| -4.295028 | -4.149350 | |||
| 4f | -0.461654 | -0.473923 | -0.363755 | -0.356886 |
| -0.439960 | -0.351488 | |||
| 5s | -1.496960 | -1.511131 | -1.636236 | -1.638153 |
| -1.473139 | ||||
| 5p | -0.981206 | -0.996207 | -1.075120 | -1.005114 |
| -0.956486 | -0.974200 | |||
| 5d | -0.281156 | -0.296409 | -0.277077 | -0.272521 |
| -0.256350 | -0.269436 | |||