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Atomic Reference Data for Electronic Structure Calculations, Sulfur

Sulfur

Key to notation
16 S [Ne] 3s2 3p4
EnergyLDALSDRLDAScRLDA
Etot =-396.716081-396.743948-397.636285-397.635327
Ekin =395.878143395.911428398.654968398.411116
Ecoul =176.687950176.770628177.067057177.039936
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
EnergyLDALSDRLDAScRLDA
Etot =-396.279736-396.356540-397.200402-397.199452
Ekin =395.467438395.559430398.245638398.001356
Ecoul =170.244047170.428392170.623164170.595780
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 April 14, 2017