|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Actinium; Ac [Rn] 6d1 7s2 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -23716.496952 | -23716.500662 | -25713.136323 | -25632.721550 |
| Ekin | 23709.594347 | 23709.599008 | 30870.784839 | 29658.268932 |
| Ecoul | 9262.611883 | 9262.673529 | 9671.364432 | 9620.065389 |
| Eenuc | -56286.016507 | -56286.081704 | -65878.529535 | -64535.768942 |
| Exc | -402.686674 | -402.691495 | -376.756059 | -375.286929 |
| 1s | -3443.110367 | -3443.109623 | -3897.960030 | -3907.380523 |
| -3443.109632 | ||||
| 2s | -592.622878 | -592.622400 | -719.545520 | -721.959963 |
| -592.621876 | ||||
| 2p | -572.762700 | -572.762168 | -693.272445 | -607.131247 |
| -572.761751 | -575.602165 | |||
| 3s | -147.320716 | -147.320128 | -179.517698 | -180.163528 |
| -147.319840 | ||||
| 3p | -137.654394 | -137.653798 | -167.576374 | -147.967919 |
| -137.653524 | -140.671853 | |||
| 3d | -119.541743 | -119.541194 | -121.542157 | -118.587738 |
| -119.540823 | -115.958328 | |||
| 4s | -36.158260 | -36.157753 | -44.571595 | -44.745643 |
| -36.157316 | ||||
| 4p | -31.761846 | -31.761351 | -39.244686 | -34.199462 |
| -31.760890 | -32.338307 | |||
| 4d | -23.570610 | -23.570149 | -23.776608 | -23.090599 |
| -23.569619 | -22.489310 | |||
| 4f | -12.278225 | -12.277773 | -11.214246 | -11.085209 |
| -12.277225 | -10.888518 | |||
| 5s | -7.713078 | -7.713073 | -9.572145 | -9.618135 |
| -7.711677 | ||||
| 5p | -6.065110 | -6.065102 | -7.560786 | -6.419988 |
| -6.063715 | -5.999442 | |||
| 5d | -3.222752 | -3.222848 | -3.068997 | -2.949987 |
| -3.221266 | -2.842064 | |||
| 6s | -1.196980 | -1.201115 | -1.485427 | -1.494579 |
| -1.191448 | ||||
| 6p | -0.744524 | -0.749893 | -0.926213 | -0.743495 |
| -0.737722 | -0.679081 | |||
| 6d | -0.137786 | -0.144561 | -0.096589 | -0.088012 |
| -0.129692 | -0.082506 | |||
| 7s | -0.126551 | -0.130647 | -0.149521 | -0.149585 |
| -0.121751 | ||||
| Actinium; Ac+ [Rn] 7s2 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -23716.244377 | -23716.244377 | -25712.941898 | -25632.526764 |
| Ekin | 23709.362677 | 23709.362677 | 30870.731985 | 29658.156791 |
| Ecoul | 9237.860477 | 9237.860477 | 9648.088322 | 9596.715329 |
| Eenuc | -56261.029709 | -56261.029709 | -65855.225932 | -64512.333114 |
| Exc | -402.437822 | -402.437822 | -376.536274 | -375.065770 |
| 1s | -3443.392570 | -3443.392570 | -3898.223580 | -3907.645259 |
| -3443.392570 | ||||
| 2s | -592.906816 | -592.906816 | -719.811181 | -722.226537 |
| -592.906816 | ||||
| 2p | -573.046549 | -573.046549 | -693.537870 | -607.397766 |
| -573.046549 | -575.867829 | |||
| 3s | -147.603910 | -147.603910 | -179.783030 | -180.429700 |
| -147.603910 | ||||
| 3p | -137.937612 | -137.937612 | -167.841721 | -148.234077 |
| -137.937612 | -140.937164 | |||
| 3d | -119.825211 | -119.825211 | -121.807683 | -118.854084 |
| -119.825211 | -116.223829 | |||
| 4s | -36.440818 | -36.440818 | -44.836549 | -45.011419 |
| -36.440818 | ||||
| 4p | -32.044406 | -32.044406 | -39.509644 | -34.465200 |
| -32.044406 | -32.603209 | |||
| 4d | -23.853213 | -23.853213 | -24.041552 | -23.356352 |
| -23.853213 | -22.754236 | |||
| 4f | -12.560817 | -12.560817 | -11.479160 | -11.350935 |
| -12.560817 | -11.153422 | |||
| 5s | -7.994355 | -7.994355 | -9.836464 | -9.883271 |
| -7.994355 | ||||
| 5p | -6.346258 | -6.346258 | -7.825028 | -6.684913 |
| -6.346258 | -6.263503 | |||
| 5d | -3.503543 | -3.503543 | -3.332861 | -3.214632 |
| -3.503543 | -3.105865 | |||
| 6s | -1.469230 | -1.469230 | -1.746064 | -1.756075 |
| -1.469230 | ||||
| 6p | -1.011062 | -1.011062 | -1.183797 | -0.998920 |
| -1.011062 | -0.932278 | |||
| 7s | -0.317047 | -0.317047 | -0.346878 | -0.347491 |
| -0.317047 | ||||