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Atomic Reference Data for Electronic Structure Calculations, Rhenium

Rhenium

Key to notation
75 Re [Xe] 4f14 5d5 6s2
EnergyLDALSDRLDAScRLDA
Etot =-15780.236024-15780.360135-16675.634410-16650.577607
Ekin =15774.54395915774.68919118790.42164418337.336418
Ecoul =6337.5358786338.5039356524.7064196503.419447
Eenuc =-37586.722924-37587.811500-41700.558486-41202.161483
Exc =-305.592936-305.741761-290.203987-289.171990
1s-2407.665572-2407.651047
-2407.650789
-2611.526957-2615.689247
2s-397.087707-397.077881
-397.068254
-453.033221-454.034449
2p-380.982869-380.972058
-380.964349
-433.826740
-381.594940
-396.870146
3s-91.149193-91.137179
-91.132614
-104.920058-105.159090
3p-83.634578-83.622550
-83.617973
-96.287771
-84.933989
-88.264454
3d-69.576760-69.565707
-69.559044
-70.360195
-67.881601
-69.032405
4s-18.454325-18.445046
-18.436079
-21.863441-21.914597
4p-15.295495-15.286513
-15.276965
-18.252810
-15.594105
-16.359352
4d-9.516816-9.508827
-9.497294
-9.642318
-9.148599
-9.367961
4f-1.925080-1.920556
-1.902036
-1.623025
-1.530594
-1.575737
5s-2.567348-2.596129
-2.509082
-3.119929-3.127489
5p-1.631227-1.664362
-1.568199
-2.022011
-1.618117
-1.730506
5d-0.258639-0.295729
-0.195596
-0.226049
-0.193387
-0.205868
6s-0.186859-0.204682
-0.160962
-0.225224-0.225105
75 Re+ [Xe] 4f14 5d5 6s1
EnergyLDALSDRLDAScRLDA
Etot =-15779.936901-15780.100114-16675.286178-16650.229516
Ekin =15774.26298815774.45777818789.96377418336.941160
Ecoul =6317.3674366318.5618546503.3093106482.001108
Eenuc =-37566.163035-37567.525875-41678.561554-41180.206025
Exc =-305.404290-305.593870-289.997708-288.965758
1s-2407.937841-2407.920306
-2407.919597
-2611.817040-2615.979155
2s-397.358629-397.346210
-397.336087
-453.320622-454.322049
2p-381.253867-381.240416
-381.232259
-434.114336
-381.882354
-397.157800
3s-91.420361-91.405580
-91.400620
-105.207650-105.446970
3p-83.905745-83.890952
-83.885980
-96.575354
-85.221576
-88.552329
3d-69.847814-69.834056
-69.826964
-70.647596
-68.169015
-69.320107
4s-18.725559-18.713680
-18.703972
-22.151128-22.202594
4p-15.566716-15.555157
-15.544827
-18.540483
-15.881763
-16.647328
4d-9.787986-9.777486
-9.765065
-9.929898
-9.436170
-9.655848
4f-2.196219-2.189321
-2.169590
-1.910567
-1.818136
-1.863596
5s-2.838745-2.866007
-2.774893
-3.407616-3.415501
5p-1.902751-1.934495
-1.833043
-2.310034
-1.906368
-2.019037
5d-0.524397-0.562461
-0.445628
-0.507034
-0.472731
-0.486217
6s-0.415789-0.441235
-0.357791
-0.475854-0.475956

 

Created October 15, 2015, Updated April 21, 2017