|
|
|
Atomic: M.A.C. | Reference
|
| Atomic Reference Data for Electronic Structure Calculations | ||||
| Molybdenum; Mo [Kr] 4d5 5s1 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -3973.013235 | -3973.162595 | -4040.261934 | -4039.686653 |
| Ekin | 3970.231601 | 3970.410767 | 4178.913186 | 4154.879860 |
| Ecoul | 1638.977454 | 1640.031844 | 1657.347402 | 1655.771331 |
| Eenuc | -9465.024542 | -9466.223355 | -9761.964341 | -9735.947166 |
| Exc | -117.197748 | -117.381851 | -114.558181 | -114.390678 |
| 1s | -709.232119 | -709.204210 | -724.196036 | -724.561105 |
| -709.203595 | ||||
| 2s | -98.503638 | -98.485127 | -102.395073 | -102.465419 |
| -98.466584 | ||||
| 2p | -90.791541 | -90.770794 | -94.350509 | -91.766918 |
| -90.756601 | -90.466570 | |||
| 3s | -16.681545 | -16.661301 | -17.414330 | -17.425135 |
| -16.647983 | ||||
| 3p | -13.714810 | -13.695132 | -14.332590 | -13.903673 |
| -13.680616 | -13.692056 | |||
| 3d | -8.257721 | -8.240321 | -8.199925 | -8.132820 |
| -8.221044 | -8.078091 | |||
| 4s | -2.234824 | -2.255229 | -2.359760 | -2.360934 |
| -2.158682 | ||||
| 4p | -1.390050 | -1.413391 | -1.478879 | -1.416266 |
| -1.310620 | -1.386469 | |||
| 4d | -0.153347 | -0.180837 | -0.149561 | -0.144960 |
| -0.073378 | -0.142013 | |||
| 5s | -0.147880 | -0.165574 | -0.158219 | -0.158226 |
| -0.095752 | ||||
| Molybdenum; Mo+ [Kr] 4d5 | ||||
| LDA | LSD | RLDA | ScRLDA | |
| Etot | -3972.763544 | -3972.894262 | -4039.998874 | -4039.423620 |
| Ekin | 3969.997044 | 3970.151002 | 4178.636871 | 4154.617482 |
| Ecoul | 1628.765501 | 1629.554413 | 1646.987758 | 1645.410813 |
| Eenuc | -9454.470372 | -9455.383680 | -9751.211671 | -9725.207485 |
| Exc | -117.055717 | -117.215997 | -114.411833 | -114.244430 |
| 1s | -709.479724 | -709.457947 | -724.447919 | -724.812829 |
| -709.458018 | ||||
| 2s | -98.747758 | -98.735658 | -102.642730 | -102.713076 |
| -98.716603 | ||||
| 2p | -91.035924 | -91.021499 | -94.598493 | -92.014837 |
| -91.007021 | -90.714471 | |||
| 3s | -16.926771 | -16.912782 | -17.663046 | -17.673887 |
| -16.899540 | ||||
| 3p | -13.960011 | -13.946609 | -14.581276 | -14.152407 |
| -13.932123 | -13.940761 | |||
| 3d | -8.502621 | -8.491594 | -8.448293 | -8.381231 |
| -8.472082 | -8.326469 | |||
| 4s | -2.482726 | -2.510632 | -2.611034 | -2.612254 |
| -2.411798 | ||||
| 4p | -1.638788 | -1.669536 | -1.731048 | -1.668646 |
| -1.564870 | -1.638878 | |||
| 4d | -0.397187 | -0.430218 | -0.396820 | -0.392018 |
| -0.324502 | -0.388852 | |||