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Atomic Reference Data for Electronic Structure Calculations, Tungsten
Tungsten (Key to notation)
74 W [Xe] 4f14 5d4 6s2
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -15283.448822 | -15283.526874 | -16125.408433 | -16102.495405 |
| Ekin = | 15277.849307 | 15277.941422 | 18103.447545 | 17682.387769 |
| Ecoul = | 6141.634533 | 6142.349943 | 6317.991142 | 6298.016380 |
| Eenuc = | -36404.087502 | -36404.877489 | -40262.783778 | -39799.833801 |
| Exc = | -298.845160 | -298.940751 | -284.063342 | -283.065753 |
| 1s | -2341.042887 | -2341.032171 -2341.032035 | -2532.705349 | -2536.622246 |
| 2s | -384.856157 | -384.848723 -384.842020 | -437.389122 | -438.327269 |
| 2p | -369.013973 | -369.005845 -369.000497 | -418.610224 -369.525556 | -383.958990 |
| 3s | -87.867792 | -87.858701 -87.855749 | -100.764174 | -100.986497 |
| 3p | -80.502102 | -80.493015 -80.490031 | -92.339371 -81.715661 | -84.847717 |
| 3d | -66.724787 | -66.716416 -66.711913 | -67.449132 -65.125686 | -66.204146 |
| 4s | -17.570797 | -17.563574 -17.557524 | -20.754997 | -20.802034 |
| 4p | -14.495102 | -14.488087 -14.481632 | -17.251633 -14.779979 | -15.494786 |
| 4d | -8.879693 | -8.873403 -8.865505 | -9.001235 -8.543536 | -8.746637 |
| 4f | -1.550835 | -1.547565 -1.533615 | -1.281779 -1.199412 | -1.239230 |
| 5s | -2.396018 | -2.418040 -2.352476 | -2.893523 | -2.900456 |
| 5p | -1.504457 | -1.530378 -1.456728 | -1.850371 -1.489288 | -1.590365 |
| 5d | -0.220603 | -0.250477 -0.171890 | -0.189701 -0.162704 | -0.173012 |
| 6s | -0.181413 | -0.196818 -0.159200 | -0.216029 | -0.215946 |
74 W+ [Xe] 4f14 5d4 6s1
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -15283.158697 | -15283.270959 | -16125.074198 | -16102.161275 |
| Ekin = | 15277.576764 | 15277.712705 | 18103.017464 | 17682.013141 |
| Ecoul = | 6122.323571 | 6123.193534 | 6297.611578 | 6277.617737 |
| Eenuc = | -36384.395225 | -36385.382404 | -40241.835842 | -39778.922287 |
| Exc = | -298.663807 | -298.794794 | -283.867398 | -282.869866 |
| 1s | -2341.307233 | -2341.294423 -2341.293848 | -2532.985467 | -2536.902211 |
| 2s | -385.119222 | -385.110053 -385.102873 | -437.666761 | -438.605092 |
| 2p | -369.277114 | -369.267208 -369.261430 | -418.888048 -369.803213 | -384.236868 |
| 3s | -88.131037 | -88.120060 -88.116737 | -101.041921 | -101.264508 |
| 3p | -80.765350 | -80.754377 -80.751022 | -92.617114 -81.993403 | -85.125724 |
| 3d | -66.987937 | -66.977733 -66.972824 | -67.726716 -65.403279 | -66.482004 |
| 4s | -17.834085 | -17.825153 -17.818396 | -21.032801 | -21.080123 |
| 4p | -14.758376 | -14.749676 -14.742473 | -17.529424 -15.057754 | -15.772851 |
| 4d | -9.142915 | -9.135009 -9.126252 | -9.278932 -8.821221 | -9.024613 |
| 4f | -1.814001 | -1.809292 -1.794099 | -1.559405 -1.477034 | -1.517144 |
| 5s | -2.659269 | -2.680873 -2.611165 | -3.171129 | -3.178358 |
| 5p | -1.767772 | -1.793482 -1.714374 | -2.128248 -1.767304 | -1.868657 |
| 5d | -0.477025 | -0.509407 -0.413521 | -0.459050 -0.430296 | -0.441626 |
| 6s | -0.403086 | -0.426780 -0.351746 | -0.457009 | -0.457134 |
Created October 15, 2015, Updated September 3, 2024