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Atomic Reference Data for Electronic Structure Calculations, Thulium
Thulium (Key to notation)
69 Tm [Xe] 4f13 6s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -12936.786494 | -12936.793549 | -13549.258539 | -13534.832864 |
| Ekin = | 12931.649735 | 12931.657274 | 14952.782514 | 14663.344745 |
| Ecoul = | 5196.611124 | 5196.639086 | 5325.995668 | 5311.599603 |
| Eenuc = | -30799.515253 | -30799.549658 | -33574.513283 | -33257.081306 |
| Exc = | -265.532099 | -265.540251 | -253.523438 | -252.695905 |
| 1s | -2022.471608 | -2022.471100 -2022.471098 | -2161.695703 | -2164.566898 |
| 2s | -327.057120 | -327.057174 -327.055961 | -364.972056 | -365.644921 |
| 2p | -312.510608 | -312.510436 -312.509693 | -348.208317 -312.615471 | -323.356963 |
| 3s | -72.873753 | -72.883376 -72.862853 | -82.043390 | -82.196460 |
| 3p | -66.239338 | -66.248091 -66.229322 | -74.605801 -67.084276 | -69.355355 |
| 3d | -53.835494 | -53.841782 -53.827974 | -54.309585 -52.656666 | -53.423051 |
| 4s | -13.865665 | -13.881551 -13.848680 | -16.131024 | -16.161007 |
| 4p | -11.187151 | -11.202899 -11.170322 | -13.131685 -11.425675 | -11.929997 |
| 4d | -6.350307 | -6.365772 -6.333799 | -6.467966 -6.156136 | -6.292904 |
| 4f | -0.283120 | -0.296820 -0.268602 | -1.954274 | -0.126951 |
| 5s | -1.649990 | -1.655951 -1.643809 | -1.141668 -0.931971 | -1.958059 |
| 5p | -0.950748 | -0.955349 -0.946002 | -0.151744 -0.107642 | -0.991646 |
| 6s | -0.135953 | -0.136311 -0.135592 | -0.147784 | -0.147723 |
69 Tm+ [Xe] 4f13 6s1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -12936.560508 | -12936.575112 | -13549.013746 | -13534.588204 |
| Ekin = | 12931.438594 | 12931.456466 | 14952.503484 | 14663.090044 |
| Ecoul = | 5180.450824 | 5180.595005 | 5309.117998 | 5294.696188 |
| Eenuc = | -30783.068255 | -30783.227386 | -33557.265752 | -33239.832796 |
| Exc = | -265.381672 | -265.399197 | -253.369476 | -252.541641 |
| 1s | -2022.709046 | -2022.706921 -2022.706573 | -2161.944181 | -2164.815544 |
| 2s | -327.293851 | -327.292248 -327.290830 | -365.219042 | -365.892244 |
| 2p | -312.747446 | -312.745609 -312.744667 | -348.455520 -312.862542 | -323.604403 |
| 3s | -73.109762 | -73.117675 -73.097108 | -82.288887 | -82.442362 |
| 3p | -66.475381 | -66.482429 -66.463602 | -74.851376 -67.329775 | -69.601281 |
| 3d | -54.071622 | -54.076219 -54.062319 | -54.555254 -52.902303 | -53.669105 |
| 4s | -14.102106 | -14.116333 -14.083300 | -16.377080 | -16.407485 |
| 4p | -11.423630 | -11.437734 -11.404963 | -13.377814 -11.672011 | -12.176688 |
| 4d | -6.586861 | -6.600726 -6.568472 | -6.714496 -6.402740 | -6.539893 |
| 4f | -0.519677 | -0.532111 -0.502949 | -0.398882 -0.354729 | -0.374457 |
| 5s | -1.887056 | -1.892492 -1.878079 | -2.204175 | -2.208298 |
| 5p | -1.186671 | -1.191540 -1.178293 | -1.391161 -1.180877 | -1.241081 |
| 6s | -0.319884 | -0.331064 -0.301963 | -0.346056 | -0.346089 |
Created October 15, 2015, Updated September 3, 2024