|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Uranium; U [Rn] 5f3 6d1 7s2 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -25658.417889 | -25658.474515 | -28001.132325 | -27899.641656 |
| Ekin | 25651.231184 | 25651.295114 | 34199.392283 | 32712.794654 |
| Ecoul | 9991.594178 | 9992.121719 | 10455.164247 | 10394.448135 |
| Eenuc | -60876.210623 | -60876.791725 | -72259.684711 | -70612.383890 |
| Exc | -425.032628 | -425.099623 | -396.004144 | -394.500555 |
| 1s | -3689.355141 | -3689.348736 | -4223.419021 | -4234.557545 |
| -3689.348752 | ||||
| 2s | -639.778728 | -639.773150 | -789.489782 | -792.373880 |
| -639.771224 | ||||
| 2p | -619.108550 | -619.102646 | -761.374476 | -659.140870 |
| -619.101401 | -622.848095 | |||
| 3s | -161.118073 | -161.118493 | -199.429806 | -200.210831 |
| -161.104628 | ||||
| 3p | -150.978980 | -150.978905 | -186.663713 | -163.188263 |
| -150.966024 | -154.701027 | |||
| 3d | -131.977358 | -131.975819 | -134.541180 | -131.090673 |
| -131.965827 | -128.016657 | |||
| 4s | -40.528084 | -40.525805 | -50.788948 | -51.001789 |
| -40.517810 | ||||
| 4p | -35.853321 | -35.851213 | -45.037171 | -38.892032 |
| -35.842871 | -36.688610 | |||
| 4d | -27.123212 | -27.121607 | -27.529306 | -26.705640 |
| -27.112235 | -25.985429 | |||
| 4f | -15.027460 | -15.027524 | -13.889514 | -13.729240 |
| -15.014744 | -13.485470 | |||
| 5s | -8.824089 | -8.844331 | -11.295587 | -11.350493 |
| -8.790934 | ||||
| 5p | -7.018092 | -7.039793 | -9.057964 | -7.590528 |
| -6.983416 | -7.069296 | |||
| 5d | -3.866175 | -3.890848 | -3.797416 | -3.638317 |
| -3.828446 | -3.501217 | |||
| 5f | -0.366543 | -0.393347 | -0.146788 | -0.133390 |
| -0.327947 | -0.116047 | |||
| 6s | -1.325976 | -1.349418 | -1.748040 | -1.757867 |
| -1.292516 | ||||
| 6p | -0.822538 | -0.843401 | -1.101119 | -0.856604 |
| -0.792875 | -0.775784 | |||
| 6d | -0.143190 | -0.156101 | -0.103041 | -0.091405 |
| -0.125558 | -0.084802 | |||
| 7s | -0.130948 | -0.136573 | -0.160947 | -0.160828 |
| -0.123603 | ||||
| Uranium; U+ [Rn] 5f3 7s2 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -25658.153042 | -25658.198714 | -28000.926344 | -27899.436008 |
| Ekin | 25650.988058 | 25651.038965 | 34199.322938 | 32712.671085 |
| Ecoul | 9964.899746 | 9965.253819 | 10430.317571 | 10369.493390 |
| Eenuc | -60849.267679 | -60849.664698 | -72234.786579 | -70587.325656 |
| Exc | -424.773168 | -424.826799 | -395.780275 | -394.274828 |
| 1s | -3689.649443 | -3689.645053 | -4223.691330 | -4234.831299 |
| -3689.645072 | ||||
| 2s | -640.074421 | -640.070506 | -789.763593 | -792.648916 |
| -640.069161 | ||||
| 2p | -619.404248 | -619.400085 | -761.648217 | -659.415915 |
| -619.399311 | -623.121938 | |||
| 3s | -161.412560 | -161.414712 | -199.702290 | -200.484529 |
| -161.400998 | ||||
| 3p | -151.273505 | -151.275169 | -186.936274 | -163.461950 |
| -151.262435 | -154.973479 | |||
| 3d | -132.272181 | -132.272324 | -134.813955 | -131.364612 |
| -132.262629 | -128.289368 | |||
| 4s | -40.822208 | -40.821581 | -51.061309 | -51.275354 |
| -40.813981 | ||||
| 4p | -36.147450 | -36.146984 | -45.309540 | -39.165605 |
| -36.139060 | -36.960981 | |||
| 4d | -27.417386 | -27.417393 | -27.801714 | -26.979247 |
| -27.408499 | -26.257833 | |||
| 4f | -15.321563 | -9.139405 | -14.161790 | -14.002720 |
| -9.086852 | -13.757746 | |||
| 5s | -9.117639 | -7.334913 | -11.567882 | -11.623985 |
| -7.279366 | ||||
| 5p | -7.311657 | -15.323241 | -9.330313 | -7.864179 |
| -15.310900 | -7.341819 | |||
| 5d | -4.159809 | -4.186019 | -4.070365 | -3.912510 |
| -4.124634 | -3.774286 | |||
| 5f | -0.657179 | -1.634817 | -0.417416 | -0.404847 |
| -1.587609 | -0.386017 | |||
| 6s | -1.613582 | -1.122123 | -2.022141 | -2.033074 |
| -1.083489 | ||||
| 6p | -1.104612 | -0.684097 | -1.373296 | -1.127244 |
| -0.623140 | -1.044119 | |||
| 7s | -0.330153 | -0.332744 | -0.371570 | -0.371982 |
| -0.327184 | ||||