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Atomic Reference Data for Electronic Structure Calculations, Tin

Tin

Key to notation
50 Sn [Kr] 4d10 5s2 5p2
EnergyLDALSDRLDAScRLDA
Etot =-6019.953353-6019.972345-6165.265632-6163.492534
Ekin =6016.5124316016.5366376473.7744406417.478715
Ecoul =2438.2259872438.4711602476.2311352472.824352
Eenuc =-14319.014475-14319.277472-14964.044067-14902.872335
Exc =-155.677296-155.702670-151.227140-150.923266
1s-1026.762169-1026.757550
-1026.756295
-1059.406319-1060.145644
2s-151.523991-151.519055
-151.518556
-160.105749-160.260500
2p-141.821093-141.816346
-141.815449
-149.766139
-141.368700
-144.111626
3s-29.125969-29.121399
-29.120303
-30.891860-30.920177
3p-25.117913-25.113387
-25.112196
-26.656377
-25.122080
-25.619497
3d-17.657276-17.652681
-17.651615
-17.573124
-17.254826
-17.400975
4s-4.546335-4.542607
-4.540200
-4.892751-4.896669
4p-3.211998-3.208499
-3.205664
-3.477532
-3.198057
-3.286467
4d-1.004952-1.003200
-0.996903
-0.976190
-0.937712
-0.953808
5s-0.369349-0.382894
-0.344764
-0.395936-0.396243
5p-0.144450-0.158298
-0.120154
-0.153892
-0.136895
-0.142153
50 Sn+ [Kr] 4d10 5s2 5p1
EnergyLDALSDRLDAScRLDA
Etot =-6019.690952-6019.697098-6165.004519-6163.231923
Ekin =6016.2693306016.2771866473.5347576417.239488
Ecoul =2423.7233652423.7749752461.6293792458.229132
Eenuc =-14304.219171-14304.277136-14949.154396-14887.989970
Exc =-155.464476-155.472123-151.014260-150.710573
1s-1027.058821-1027.058072
-1027.057277
-1059.704914-1060.444077
2s-151.819114-151.818139
-151.817819
-160.402748-160.557355
2p-142.116430-142.115579
-142.115007
-150.063409
-141.665903
-144.408702
3s-29.420760-29.419999
-29.419302
-31.188544-31.216726
3p-25.412732-25.412000
-25.411242
-26.953092
-25.418779
-25.916066
3d-17.952052-17.951277
-17.950599
-17.869764
-17.551462
-17.697479
4s-4.840552-4.840283
-4.838746
-5.188963-5.192747
4p-3.506142-3.506017
-3.504204
-3.773712
-3.494210
-3.582496
4d-1.298071-1.299029
-1.295045
-1.271323
-1.232740
-1.248754
5s-0.634789-0.645119
-0.621410
-0.665778-0.666049
5p-0.387411-0.398124
-0.373385
-0.401486
-0.379742
-0.386507

 

Created October 15, 2015, Updated April 19, 2017