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Atomic Reference Data for Electronic Structure Calculations, Rhenium
Rhenium (Key to notation)
75 Re [Xe] 4f14 5d5 6s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -15780.236024 | -15780.360135 | -16675.634410 | -16650.577607 |
| Ekin = | 15774.543959 | 15774.689191 | 18790.421644 | 18337.336418 |
| Ecoul = | 6337.535878 | 6338.503935 | 6524.706419 | 6503.419447 |
| Eenuc = | -37586.722924 | -37587.811500 | -41700.558486 | -41202.161483 |
| Exc = | -305.592936 | -305.741761 | -290.203987 | -289.171990 |
| 1s | -2407.665572 | -2407.651047 -2407.650789 | -2611.526957 | -2615.689247 |
| 2s | -397.087707 | -397.077881 -397.068254 | -453.033221 | -454.034449 |
| 2p | -380.982869 | -380.972058 -380.964349 | -433.826740 -381.594940 | -396.870146 |
| 3s | -91.149193 | -91.137179 -91.132614 | -104.920058 | -105.159090 |
| 3p | -83.634578 | -83.622550 -83.617973 | -96.287771 -84.933989 | -88.264454 |
| 3d | -69.576760 | -69.565707 -69.559044 | -70.360195 -67.881601 | -69.032405 |
| 4s | -18.454325 | -18.445046 -18.436079 | -21.863441 | -21.914597 |
| 4p | -15.295495 | -15.286513 -15.276965 | -18.252810 -15.594105 | -16.359352 |
| 4d | -9.516816 | -9.508827 -9.497294 | -9.642318 -9.148599 | -9.367961 |
| 4f | -1.925080 | -1.920556 -1.902036 | -1.623025 -1.530594 | -1.575737 |
| 5s | -2.567348 | -2.596129 -2.509082 | -3.119929 | -3.127489 |
| 5p | -1.631227 | -1.664362 -1.568199 | -2.022011 -1.618117 | -1.730506 |
| 5d | -0.258639 | -0.295729 -0.195596 | -0.226049 -0.193387 | -0.205868 |
| 6s | -0.186859 | -0.204682 -0.160962 | -0.225224 | -0.225105 |
75 Re+ [Xe] 4f14 5d5 6s1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -15779.936901 | -15780.100114 | -16675.286178 | -16650.229516 |
| Ekin = | 15774.262988 | 15774.457778 | 18789.963774 | 18336.941160 |
| Ecoul = | 6317.367436 | 6318.561854 | 6503.309310 | 6482.001108 |
| Eenuc = | -37566.163035 | -37567.525875 | -41678.561554 | -41180.206025 |
| Exc = | -305.404290 | -305.593870 | -289.997708 | -288.965758 |
| 1s | -2407.937841 | -2407.920306 -2407.919597 | -2611.817040 | -2615.979155 |
| 2s | -397.358629 | -397.346210 -397.336087 | -453.320622 | -454.322049 |
| 2p | -381.253867 | -381.240416 -381.232259 | -434.114336 -381.882354 | -397.157800 |
| 3s | -91.420361 | -91.405580 -91.400620 | -105.207650 | -105.446970 |
| 3p | -83.905745 | -83.890952 -83.885980 | -96.575354 -85.221576 | -88.552329 |
| 3d | -69.847814 | -69.834056 -69.826964 | -70.647596 -68.169015 | -69.320107 |
| 4s | -18.725559 | -18.713680 -18.703972 | -22.151128 | -22.202594 |
| 4p | -15.566716 | -15.555157 -15.544827 | -18.540483 -15.881763 | -16.647328 |
| 4d | -9.787986 | -9.777486 -9.765065 | -9.929898 -9.436170 | -9.655848 |
| 4f | -2.196219 | -2.189321 -2.169590 | -1.910567 -1.818136 | -1.863596 |
| 5s | -2.838745 | -2.866007 -2.774893 | -3.407616 | -3.415501 |
| 5p | -1.902751 | -1.934495 -1.833043 | -2.310034 -1.906368 | -2.019037 |
| 5d | -0.524397 | -0.562461 -0.445628 | -0.507034 -0.472731 | -0.486217 |
| 6s | -0.415789 | -0.441235 -0.357791 | -0.475854 | -0.475956 |
Created October 15, 2015, Updated September 4, 2024