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Atomic Reference Data for Electronic Structure Calculations, Silicon

Silicon

Key to notation
14 Si [Ne] 3s2 3p2
EnergyLDALSDRLDAScRLDA
Etot =-288.198397-288.222945-288.696925-288.696551
Ekin =287.487740287.518355288.990326288.863348
Ecoul =131.767814131.881748131.982541131.967556
Eenuc =-687.900675-688.036467-690.205114-690.065800
Exc =-19.553276-19.586581-19.464678-19.461655
1s-65.184426-65.177684
-65.171496
-65.257513-65.262441
2s-5.075056-5.069762
-5.062356
-5.093273-5.093723
2p-3.514938-3.510510
-3.501187
-3.528149
-3.504432
-3.512816
3s-0.398139-0.416774
-0.361598
-0.399512-0.399527
3p-0.153293-0.170217
-0.120916
-0.153803
-0.152602
-0.153009
14 Si+ [Ne] 3s2 3p1
EnergyLDALSDRLDAScRLDA
Etot =-287.910519-287.918773-288.409393-288.409021
Ekin =287.220374287.230682288.723990288.596667
Ecoul =127.166986127.192893127.382490127.367361
Eenuc =-682.979176-683.013304-685.285647-685.145858
Exc =-19.318703-19.329045-19.230226-19.227190
1s-65.540902-65.540452
-65.536489
-65.613849-65.618796
2s-5.424457-5.424683
-5.419930
-5.442609-5.443069
2p-3.864970-3.865781
-3.859795
-3.878128
-3.854374
-3.862780
3s-0.700199-0.715210
-0.679848
-0.701700-0.701727
3p-0.432114-0.446190
-0.412941
-0.432772
-0.431206
-0.431746

 

Created October 15, 2015, Updated April 14, 2017