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Atomic Reference Data for Electronic Structure Calculations, Sulfur
Sulfur (Key to notation)
16 S [Ne] 3s2 3p4
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -396.716081 | -396.743948 | -397.636285 | -397.635327 |
| Ekin = | 395.878143 | 395.911428 | 398.654968 | 398.411116 |
| Ecoul = | 176.687950 | 176.770628 | 177.067057 | 177.039936 |
| Eenuc = | -945.141155 | -945.250263 | -949.351433 | -949.084638 |
| Exc = | -24.141019 | -24.175741 | -24.006876 | -24.001741 |
| 1s | -87.789937 | -87.788427 -87.777576 | -87.940890 | -87.949376 |
| 2s | -7.699940 | -7.699900 -7.687782 | -7.736688 | -7.737587 |
| 2p | -5.751257 | -5.752569 -5.737522 | -5.779331 -5.733126 | -5.749477 |
| 3s | -0.630912 | -0.656166 -0.593057 | -0.634466 | -0.634502 |
| 3p | -0.261676 | -0.284309 -0.228285 | -0.263352 -0.260193 | -0.261260 |
16 S+ [Ne] 3s2 3p3
| Energy | LDA | LSD | RLDA | ScRLDA |
|---|---|---|---|---|
| Etot = | -396.279736 | -396.356540 | -397.200402 | -397.199452 |
| Ekin = | 395.467438 | 395.559430 | 398.245638 | 398.001356 |
| Ecoul = | 170.244047 | 170.428392 | 170.623164 | 170.595780 |
| Eenuc = | -938.172650 | -938.433844 | -942.384629 | -942.117167 |
| Exc = | -23.818570 | -23.910518 | -23.684575 | -23.679421 |
| 1s | -88.230067 | -88.222900 -88.204279 | -88.380919 | -88.389429 |
| 2s | -8.130689 | -8.126973 -8.106053 | -8.167433 | -8.168349 |
| 2p | -6.183084 | -6.181568 -6.155621 | -6.211169 -6.164907 | -6.181293 |
| 3s | -1.010929 | -1.050474 -0.937732 | -1.014756 | -1.014812 |
| 3p | -0.620857 | -0.657546 -0.553615 | -0.622873 -0.619140 | -0.620420 |
Created October 15, 2015, Updated September 3, 2024