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Atomic Reference Data for Electronic Structure Calculations, Radium

Radium

Key to notation
88 Ra [Rn] 7s2
EnergyLDALSDRLDAScRLDA
Etot =-23088.688083-23088.688083-24980.062201-24905.739724
Ekin =23081.86752823081.86752829829.16051428696.848125
Ecoul =9045.5870629045.5870629435.5434369387.182637
Eenuc =-54820.474650-54820.474650-63874.100552-62620.553123
Exc =-395.668023-395.668023-370.665599-369.217363
1s-3362.736563-3362.736563
-3362.736563
-3793.581837-3802.484706
2s-577.101208-577.101208
-577.101208
-697.162810-699.435484
2p-557.513214-557.513214
-557.513214
-671.475213
-560.109138
-590.162055
3s-142.632426-142.632426
-142.632426
-173.015134-173.619418
3p-133.123250-133.123250
-133.123250
-161.338908
-135.955553
-142.883978
3d-115.306476-115.306476
-115.306476
-117.166082
-111.870993
-114.362488
4s-34.525628-34.525628
-34.525628
-42.412609-42.573968
4p-30.221208-30.221208
-30.221208
-37.222438
-30.746448
-32.502039
4d-22.208125-22.208125
-22.208125
-22.381087
-21.171663
-21.735595
4f-11.181066-11.181066
-11.181066
-10.167512
-9.865421
-10.046721
5s-7.139137-7.139137
-7.139137
-8.832818-8.875065
5p-5.547203-5.547203
-5.547203
-6.896142
-5.464147
-5.852153
5d-2.819853-2.819853
-2.819853
-2.655697
-2.451623
-2.548961
6s-1.051350-1.051350
-1.051350
-1.280047-1.288559
6p-0.634674-0.634674
-0.634674
-0.766500
-0.559124
-0.613729
7s-0.113732-0.113732
-0.113732
-0.125329-0.125440
88 Ra+ [Rn] 7s1
EnergyLDALSDRLDAScRLDA
Etot =-23088.500536-23088.505772-24979.855529-24905.532817
Ekin =23081.69306323081.70053629828.91387428696.627134
Ecoul =9028.5452329028.6375949417.0070949368.604039
Eenuc =-54803.204503-54803.302950-63855.258026-62601.694046
Exc =-395.534328-395.540953-370.518471-369.069944
1s-3362.932334-3362.931324
-3362.931121
-3793.794989-3802.698191
2s-577.296878-577.295835
-577.295717
-697.375646-699.648778
2p-557.708882-557.707836
-557.707723
-671.688036
-560.321941
-590.375323
3s-142.828057-142.827025
-142.826897
-173.227903-173.832669
3p-133.318884-133.317851
-133.317725
-161.551677
-136.168311
-143.097221
3d-115.502117-115.501078
-115.500961
-117.378845
-112.083754
-114.575734
4s-34.721157-34.720173
-34.719963
-42.625281-42.787128
4p-30.416735-30.415753
-30.415539
-37.435108
-30.959093
-32.715181
4d-22.403650-22.402670
-22.402452
-22.593729
-21.384297
-21.948722
4f-11.376591-11.375612
-11.375393
-10.380143
-10.078048
-10.259840
5s-7.334241-7.333442
-7.332912
-9.045103-9.087842
5p-5.742247-5.741482
-5.740891
-7.108375
-5.676259
-6.064794
5d-3.014704-3.014059
-3.013252
-2.867578
-2.663447
-2.761304
6s-1.244126-1.244288
-1.242073
-1.490285-1.499314
6p-0.825940-0.826756
-0.823186
-0.975427
-0.765998
-0.821802
7s-0.264219-0.272347
-0.251764
-0.291327-0.291778

 

Created October 15, 2015, Updated April 21, 2017