|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Terbium; Tb [Xe] 4f9 6s2 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -11222.941975 | -11223.108038 | -11691.122751 | -11681.366585 |
| Ekin | 11218.204349 | 11218.382978 | 12744.671952 | 12532.655261 |
| Ecoul | 4461.481521 | 4462.363967 | 4565.424762 | 4554.327455 |
| Eenuc | -26663.609136 | -26664.639800 | -28772.145665 | -28539.978120 |
| Exc | -239.018708 | -239.215183 | -229.073799 | -228.371181 |
| 1s | -1785.331942 | -1785.315755 | -1891.452864 | -1893.674390 |
| -1785.315745 | ||||
| 2s | -285.121013 | -285.105576 | -313.800455 | -314.313726 |
| -285.101154 | ||||
| 2p | -271.590585 | -271.574578 | -298.519600 | -279.742144 |
| -271.571898 | -271.393731 | |||
| 3s | -62.851563 | -62.875000 | -69.614117 | -69.728559 |
| -62.787923 | ||||
| 3p | -56.785113 | -56.805076 | -62.911572 | -59.032854 |
| -56.725249 | -57.308299 | |||
| 3d | -45.443863 | -45.453795 | -45.676259 | -45.019302 |
| -45.394805 | -44.447095 | |||
| 4s | -12.120486 | -12.180788 | -13.761724 | -13.784277 |
| -12.024894 | ||||
| 4p | -9.735637 | -9.795624 | -11.128417 | -10.252858 |
| -9.640917 | -9.873696 | |||
| 4d | -5.467662 | -5.526953 | -5.516153 | -5.389194 |
| -5.374971 | -5.288505 | |||
| 4f | -0.256311 | -0.309644 | -0.139876 | -0.123712 |
| -0.177029 | -0.110906 | |||
| 5s | -1.513669 | -1.541675 | -1.739497 | -1.742537 |
| -1.476851 | ||||
| 5p | -0.887230 | -0.909413 | -1.028669 | -0.914824 |
| -0.858835 | -0.867617 | |||
| 6s | -0.131677 | -0.133768 | -0.141152 | -0.141147 |
| -0.129356 | ||||
| Terbium; Tb+ [Xe] 4f9 6s1 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -11222.723412 | -11222.899249 | -11690.889131 | -11681.133026 |
| Ekin | 11218.000275 | 11218.191484 | 12744.414842 | 12532.416804 |
| Ecoul | 4446.825694 | 4447.860600 | 4550.248664 | 4539.135697 |
| Eenuc | -26648.677157 | -26649.871656 | -28756.627919 | -28524.463579 |
| Exc | -238.872225 | -239.079677 | -228.924718 | -228.221948 |
| 1s | -1785.560738 | -1785.542254 | -1891.690206 | -1893.911806 |
| -1785.541904 | ||||
| 2s | -285.349123 | -285.331441 | -314.036425 | -314.549907 |
| -285.326810 | ||||
| 2p | -271.818797 | -271.800519 | -298.755766 | -279.978442 |
| -271.797638 | -271.629791 | |||
| 3s | -63.078952 | -63.100240 | -69.848678 | -69.963382 |
| -63.013016 | ||||
| 3p | -57.012535 | -57.030345 | -63.146204 | -59.267702 |
| -56.950367 | -57.542867 | |||
| 3d | -45.671370 | -45.679141 | -45.910987 | -45.254274 |
| -45.619991 | -44.681796 | |||
| 4s | -12.348250 | -12.406339 | -13.996833 | -14.019659 |
| -12.250128 | ||||
| 4p | -9.963440 | -10.021219 | -11.363605 | -10.488434 |
| -9.866158 | -10.109052 | |||
| 4d | -5.695544 | -5.752646 | -5.751715 | -5.625060 |
| -5.600210 | -5.524125 | |||
| 4f | -0.484116 | -0.535522 | -0.375890 | -0.359955 |
| -0.401518 | -0.346863 | |||
| 5s | -1.741853 | -1.768204 | -1.977859 | -1.981130 |
| -1.701054 | ||||
| 5p | -1.114277 | -1.135542 | -1.266500 | -1.152521 |
| -1.081015 | -1.104900 | |||
| 6s | -0.309105 | -0.321192 | -0.330047 | -0.330132 |
| -0.288882 | ||||