Key to notation
37 Rb [Kr] 5s^1
LDA LSD RLDA ScRLDA
Etot = -2936.337293 -2936.342160 -2974.774466 -2974.521260
Ekin = 2933.940454 2933.947490 3052.347490 3039.307683
Ecoul = 1239.168864 1239.258490 1250.536581 1249.631696
Eenuc = -7013.689550 -7013.783989 -7183.686413 -7169.595831
Exc = -95.757061 -95.764150 -93.972124 -93.864809
1s -540.957115 -540.954729 -549.409305 -549.629435
-540.954452
2s -71.291202 -71.288799 -73.465683 -73.505381
-71.288600
2p -64.784678 -64.782264 -66.751268 -65.286447
-64.782081 -64.534414
3s -10.513861 -10.511550 -10.882833 -10.888030
-10.511207
3p -8.165416 -8.163113 -8.463932 -8.241177
-8.162755 -8.129911
3d -3.915508 -3.913223 -3.864288 -3.832301
-3.912834 -3.807347
4s -1.135051 -1.133408 -1.172328 -1.172783
-1.132002
4p -0.592170 -0.591140 -0.611506 -0.589351
-0.588538 -0.578647
5s -0.085375 -0.092124 -0.086702 -0.086705
-0.072900
37 Rb+ [Ar] 3d^10 4s^2 4p^6
LDA LSD RLDA ScRLDA
Etot = -2936.183045 -2936.183045 -2974.617593 -2974.364385
Ekin = 2933.797002 2933.797002 3052.196018 3039.158922
Ecoul = 1231.458189 1231.458189 1242.720759 1241.814968
Eenuc = -7005.789105 -7005.789105 -7175.672031 -7161.583239
Exc = -95.649131 -95.649131 -93.862339 -93.755036
1s -541.169308 -541.169308 -549.624471 -549.844591
-541.169308
2s -71.503311 -71.503311 -73.680680 -73.720399
-71.503311
2p -64.996761 -64.996761 -66.966227 -65.501427
-64.996761 -64.749374
3s -10.725842 -10.725842 -11.097702 -11.102926
-10.725842
3p -8.377382 -8.377382 -8.678784 -8.456051
-8.377382 -8.344754
3d -4.127456 -4.127456 -4.079110 -4.047150
-4.127456 -4.022166
4s -1.345625 -1.345625 -1.385852 -1.386337
-1.345625
4p -0.800826 -0.800826 -0.823190 -0.800825
-0.800826 -0.789967
Return to periodic table