Key to notation
88 Ra [Rn] 7s^2
LDA LSD RLDA ScRLDA
Etot = -23088.688083 -23088.688083 -24980.062201 -24905.739724
Ekin = 23081.867528 23081.867528 29829.160514 28696.848125
Ecoul = 9045.587062 9045.587062 9435.543436 9387.182637
Eenuc = -54820.474650 -54820.474650 -63874.100552 -62620.553123
Exc = -395.668023 -395.668023 -370.665599 -369.217363
1s -3362.736563 -3362.736563 -3793.581837 -3802.484706
-3362.736563
2s -577.101208 -577.101208 -697.162810 -699.435484
-577.101208
2p -557.513214 -557.513214 -671.475213 -590.162055
-557.513214 -560.109138
3s -142.632426 -142.632426 -173.015134 -173.619418
-142.632426
3p -133.123250 -133.123250 -161.338908 -142.883978
-133.123250 -135.955553
3d -115.306476 -115.306476 -117.166082 -114.362488
-115.306476 -111.870993
4s -34.525628 -34.525628 -42.412609 -42.573968
-34.525628
4p -30.221208 -30.221208 -37.222438 -32.502039
-30.221208 -30.746448
4d -22.208125 -22.208125 -22.381087 -21.735595
-22.208125 -21.171663
4f -11.181066 -11.181066 -10.167512 -10.046721
-11.181066 -9.865421
5s -7.139137 -7.139137 -8.832818 -8.875065
-7.139137
5p -5.547203 -5.547203 -6.896142 -5.852153
-5.547203 -5.464147
5d -2.819853 -2.819853 -2.655697 -2.548961
-2.819853 -2.451623
6s -1.051350 -1.051350 -1.280047 -1.288559
-1.051350
6p -0.634674 -0.634674 -0.766500 -0.613729
-0.634674 -0.559124
7s -0.113732 -0.113732 -0.125329 -0.125440
-0.113732
88 Ra+ [Rn] 7s^1
LDA LSD RLDA ScRLDA
Etot = -23088.500536 -23088.505772 -24979.855529 -24905.532817
Ekin = 23081.693063 23081.700536 29828.913874 28696.627134
Ecoul = 9028.545232 9028.637594 9417.007094 9368.604039
Eenuc = -54803.204503 -54803.302950 -63855.258026 -62601.694046
Exc = -395.534328 -395.540953 -370.518471 -369.069944
1s -3362.932334 -3362.931324 -3793.794989 -3802.698191
-3362.931121
2s -577.296878 -577.295835 -697.375646 -699.648778
-577.295717
2p -557.708882 -557.707836 -671.688036 -590.375323
-557.707723 -560.321941
3s -142.828057 -142.827025 -173.227903 -173.832669
-142.826897
3p -133.318884 -133.317851 -161.551677 -143.097221
-133.317725 -136.168311
3d -115.502117 -115.501078 -117.378845 -114.575734
-115.500961 -112.083754
4s -34.721157 -34.720173 -42.625281 -42.787128
-34.719963
4p -30.416735 -30.415753 -37.435108 -32.715181
-30.415539 -30.959093
4d -22.403650 -22.402670 -22.593729 -21.948722
-22.402452 -21.384297
4f -11.376591 -11.375612 -10.380143 -10.259840
-11.375393 -10.078048
5s -7.334241 -7.333442 -9.045103 -9.087842
-7.332912
5p -5.742247 -5.741482 -7.108375 -6.064794
-5.740891 -5.676259
5d -3.014704 -3.014059 -2.867578 -2.761304
-3.013252 -2.663447
6s -1.244126 -1.244288 -1.490285 -1.499314
-1.242073
6p -0.825940 -0.826756 -0.975427 -0.821802
-0.823186 -0.765998
7s -0.264219 -0.272347 -0.291327 -0.291778
-0.251764
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