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
Praseodymium; Pr  [Xe] 4f3 6s2
LDA LSD RLDA ScRLDA
Etot -8917.664369 -8917.715777 -9221.365895 -9216.171403
Ekin 8913.501128 8913.557171 9888.073716 9758.787593
Ecoul 3508.213147 3508.760410 3581.618082 3574.336016
Eenuc -21136.965209 -21137.552323 -22495.980985 -22354.745678
Exc -202.413435 -202.481035 -195.076708 -194.549335
1s -1457.338067 -1457.327886 -1525.849147 -1527.326295
-1457.327890
2s -227.426363 -227.415839 -245.706737 -246.039228
-227.414619
2p -215.418313 -215.407718 -232.498913 -220.506156
-215.407023 -214.962763
3s -48.924994 -48.930241 -53.019669 -53.090791
-48.894704
3p -43.692548 -43.696493 -47.351116 -44.972935
-43.663692 -43.875357
3d -33.913996 -33.913993 -33.904279 -33.503301
-33.889431 -33.151144
4s -9.577447 -9.606341 -10.521410 -10.535271
-9.526174
4p -7.613108 -7.642143 -8.394068 -7.874737
-7.562056 -7.640263
4d -4.154228 -4.183470 -4.129796 -4.056262
-4.103897 -3.997039
4f -0.155138 -0.181456 -0.063783 -0.056593
-0.113093 -0.051154
5s -1.296106 -1.314144 -1.431036 -1.433017
-1.270333
5p -0.778046 -0.792704 -0.862043 -0.790223
-0.757460 -0.758830
6s -0.124465 -0.126268 -0.131544 -0.131564
-0.122207
Praseodymium; Pr+  [Xe] 4f3 6s1
LDA LSD RLDA ScRLDA
Etot -8917.458395 -8917.518819 -9221.149206 -9215.954738
Ekin 8913.309005 8913.376962 9887.844063 9758.570943
Ecoul 3495.795333 3496.388638 3569.039326 3561.748011
Eenuc -21124.288658 -21124.933890 -22483.093706 -22341.862252
Exc -202.274074 -202.350529 -194.938890 -194.411440
1s -1457.552000 -1457.541088 -1526.066262 -1527.543440
-1457.540746
2s -227.639668 -227.628574 -245.922516 -246.255140
-227.627130
2p -215.631707 -215.620494 -232.714886 -220.722199
-215.619587 -215.178650
3s -49.137596 -49.142623 -53.233954 -53.305246
-49.106708
3p -43.905181 -43.908887 -47.565470 -45.187419
-43.875721 -44.089654
3d -34.126712 -34.126421 -34.118744 -33.717922
-34.101535 -33.365586
4s -9.790245 -9.818838 -10.736198 -10.750239
-9.737909
4p -7.825942 -7.854664 -8.608958 -8.089901
-7.773774 -7.855291
4d -4.367138 -4.396047 -4.345101 -4.271773
-4.315549 -4.212393
4f -0.367585 -0.393763 -0.279211 -0.272126
-0.323115 -0.266462
5s -1.508969 -1.526472 -1.649090 -1.651231
-1.480218
5p -0.989774 -1.004448 -1.079565 -1.007640
-0.965323 -0.975952
6s -0.290789 -0.301686 -0.305351 -0.305455
-0.272352