Properties | More Info | Isotopes | Allotropes | Spectra
Compounds | Reactions | Production
Atomic: M.A.C. | Reference
Diagrams: Shell | Atomic Radius | Electron || Images
Atomic Reference Data for Electronic Structure Calculations
Sulfur; S  [Ne] 3s2 3p4
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 -87.940890 -87.949376
-87.777576
2s -7.699940 -7.699900 -7.736688 -7.737587
-7.687782
2p -5.751257 -5.752569 -5.779331 -5.749477
-5.737522 -5.733126
3s -0.630912 -0.656166 -0.634466 -0.634502
-0.593057
3p -0.261676 -0.284309 -0.263352 -0.261260
-0.228285 -0.260193
Sulfur; S+  [Ne] 3s2 3p3
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 -88.380919 -88.389429
-88.204279
2s -8.130689 -8.126973 -8.167433 -8.168349
-8.106053
2p -6.183084 -6.181568 -6.211169 -6.181293
-6.155621 -6.164907
3s -1.010929 -1.050474 -1.014756 -1.014812
-0.937732
3p -0.620857 -0.657546 -0.622873 -0.620420
-0.553615 -0.619140