Properties | More Info | Isotopes | Spectra
Compounds | Reactions | Production
Atomic: M.A.C. | Reference
Diagrams: Shell | Atomic Radius | Electron || Images
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