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Atomic Reference Data for Electronic Structure Calculations, Xenon

Xenon

Key to notation
54 Xe [Kr] 4d10 5s2 5p6
EnergyLDALSDRLDAScRLDA
Etot =-7228.856107-7228.856107-7433.498065-7430.574788
Ekin =7225.0978177225.0978177874.3057217791.610919
Ecoul =2880.9193482880.9193482934.1855662929.297187
Eenuc =-17159.159426-17159.159426-18071.845782-17981.734879
Exc =-175.713845-175.713845-170.143570-169.748015
1s-1208.688993-1208.688993
-1208.688993
-1254.713974-1255.733395
2s-183.327495-183.327495
-183.327495
-195.477659-195.699538
2p-172.599583-172.599583
-172.599583
-183.896903
-172.083686
-175.890898
3s-37.415454-37.415454
-37.415454
-39.988929-40.033422
3p-32.867042-32.867042
-32.867042
-35.132640
-32.888012
-33.608877
3d-24.378230-24.378230
-24.378230
-24.271177
-23.794336
-24.016322
4s-6.678340-6.678340
-6.678340
-7.209464-7.217400
4p-5.063802-5.063802
-5.063802
-5.484117
-5.032027
-5.174908
4d-2.286666-2.286666
-2.286666
-2.228325
-2.155148
-2.187468
5s-0.672086-0.672086
-0.672086
-0.731339-0.732330
5p-0.309835-0.309835
-0.309835
-0.340204
-0.293849
-0.308113
54 Xe+ [Kr] 4d10 5s2 5p5
EnergyLDALSDRLDAScRLDA
Etot =-7228.388753-7228.394173-7433.030281-7430.108271
Ekin =7224.6564557224.6629497873.8610827791.171545
Ecoul =2861.4067152861.4340672914.5322872909.646216
Eenuc =-17139.064033-17139.096994-18051.606607-17961.504557
Exc =-175.387889-175.394194-169.817044-169.421476
1s-1209.061750-1209.061920
-1209.060363
-1255.089428-1256.108696
2s-183.698356-183.698205
-183.697322
-195.851121-196.072911
2p-172.970726-172.970781
-172.969482
-184.270715
-172.457394
-176.264543
3s-37.785274-37.785433
-37.783979
-40.361361-40.405789
3p-33.236929-33.237146
-33.235572
-35.505145
-33.260456
-33.981275
3d-24.748179-24.748340
-24.746873
-24.643669
-24.166810
-24.388738
4s-7.045852-7.046921
-7.043751
-7.579734-7.587621
4p-5.431089-5.432314
-5.428833
-5.854198
-5.401924
-5.544818
4d-2.652978-2.654909
-2.650006
-2.597207
-2.523915
-2.556249
5s-1.010265-1.020703
-0.998427
-1.074615-1.075731
5p-0.630708-0.640894
-0.619183
-0.666924
-0.614994
-0.631210

 

Created October 15, 2015, Updated April 19, 2017