|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Francium; Fr [Rn] 7s1 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -22470.319655 | -22470.323520 | -24261.181280 | -24192.530442 |
| Ekin | 22463.573810 | 22463.579489 | 28819.097006 | 27761.954723 |
| Ecoul | 8837.303934 | 8837.453898 | 9206.355254 | 9160.816665 |
| Eenuc | -53382.425806 | -53382.579676 | -61922.004994 | -60752.096807 |
| Exc | -388.771593 | -388.777231 | -364.628547 | -363.205023 |
| 1s | -3283.263399 | -3283.261687 | -3691.237709 | -3699.648866 |
| -3283.261590 | ||||
| 2s | -561.730450 | -561.728724 | -675.289255 | -677.427454 |
| -561.728668 | ||||
| 2p | -542.414240 | -542.412511 | -650.172747 | -573.443020 |
| -542.412459 | -544.812574 | |||
| 3s | -137.959632 | -137.957911 | -166.650089 | -167.214847 |
| -137.957850 | ||||
| 3p | -128.607136 | -128.605413 | -155.233928 | -137.871313 |
| -128.605354 | -131.296207 | |||
| 3d | -111.085223 | -111.083499 | -112.844554 | -110.185474 |
| -111.083444 | -107.826644 | |||
| 4s | -32.861013 | -32.859316 | -40.283439 | -40.432525 |
| -32.859215 | ||||
| 4p | -28.648131 | -28.646434 | -35.227647 | -30.812973 |
| -28.646332 | -29.158472 | |||
| 4d | -20.812462 | -20.810766 | -20.988027 | -20.380773 |
| -20.810662 | -19.852751 | |||
| 4f | -10.050648 | -10.048954 | -9.119091 | -9.005802 |
| -10.048848 | -8.839399 | |||
| 5s | -6.509516 | -6.507913 | -8.081188 | -8.119568 |
| -6.507655 | ||||
| 5p | -4.973280 | -4.971697 | -6.217936 | -5.263711 |
| -4.971404 | -4.906749 | |||
| 5d | -2.360991 | -2.359477 | -2.219772 | -2.124168 |
| -2.359062 | -2.037131 | |||
| 6s | -0.841848 | -0.840790 | -1.043095 | -1.050624 |
| -0.839629 | ||||
| 6p | -0.466197 | -0.465682 | -0.577338 | -0.453399 |
| -0.463455 | -0.409133 | |||
| 7s | -0.076176 | -0.081674 | -0.085606 | -0.085542 |
| -0.066668 | ||||
| Francium; Fr+ [Xe] 4f14 5d10 6s2 6p6 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -22470.183728 | -22470.183728 | -24261.027659 | -24192.376822 |
| Ekin | 22463.447757 | 22463.447757 | 28818.902880 | 27761.785930 |
| Ecoul | 8821.753536 | 8821.753536 | 9189.354145 | 9143.765467 |
| Eenuc | -53366.711580 | -53366.711580 | -61904.768004 | -60734.835381 |
| Exc | -388.673442 | -388.673442 | -364.516679 | -363.092839 |
| 1s | -3283.443556 | -3283.443556 | -3691.434864 | -3699.846447 |
| -3283.443556 | ||||
| 2s | -561.910592 | -561.910592 | -675.486204 | -677.624957 |
| -561.910592 | ||||
| 2p | -542.594368 | -542.594368 | -650.369660 | -573.640485 |
| -542.594368 | -545.009485 | |||
| 3s | -138.139785 | -138.139785 | -166.847037 | -167.412368 |
| -138.139785 | ||||
| 3p | -128.787287 | -128.787287 | -155.430868 | -138.068826 |
| -128.787287 | -131.493145 | |||
| 3d | -111.265376 | -111.265376 | -113.041493 | -110.382990 |
| -111.265376 | -108.023584 | |||
| 4s | -33.041123 | -33.041123 | -40.480348 | -40.630014 |
| -33.041123 | ||||
| 4p | -28.828239 | -28.828239 | -35.424554 | -31.010451 |
| -28.828239 | -29.355367 | |||
| 4d | -20.992568 | -20.992568 | -21.184919 | -20.578244 |
| -20.992568 | -20.049639 | |||
| 4f | -10.230755 | -10.230755 | -9.315978 | -9.203269 |
| -10.230755 | -9.036283 | |||
| 5s | -6.689396 | -6.689396 | -8.277887 | -8.316850 |
| -6.689396 | ||||
| 5p | -5.153124 | -5.153124 | -6.414601 | -5.460910 |
| -5.153124 | -5.103343 | |||
| 5d | -2.540721 | -2.540721 | -2.416227 | -2.321195 |
| -2.540721 | -2.233556 | |||
| 6s | -1.020428 | -1.020428 | -1.238757 | -1.246904 |
| -1.020428 | ||||
| 6p | -0.642931 | -0.642931 | -0.771603 | -0.646666 |
| -0.642931 | -0.600928 | |||