Key to notation
31      Ga      [Ar] 3d^10 4s^2 4p^1 

LDA LSD RLDA ScRLDA Etot = -1921.846456 -1921.851924 -1939.453568 -1939.373561 Ekin = 1919.894783 1919.901853 1973.731946 1968.130697 Ecoul = 833.754978 833.827780 838.823760 838.406098 Eenuc = -4603.576824 -4603.654197 -4681.147880 -4675.106069 Exc = -71.919393 -71.927360 -70.861393 -70.804286 1s -370.170639 -370.168538 -373.967124 -374.076649 -370.167766 2s -45.200869 -45.198492 -46.182210 -46.200012 -45.198361 2p -40.093339 -40.091119 -40.966245 -40.303964 -40.090664 -39.956917 3s -5.241645 -5.239570 -5.403079 -5.404759 -5.238913 3p -3.584666 -3.582704 -3.710005 -3.621332 -3.581826 -3.576816 3d -0.736204 -0.735030 -0.724702 -0.714634 -0.732588 -0.707694 4s -0.328019 -0.336369 -0.336354 -0.336407 -0.314666 4p -0.101634 -0.110200 -0.103490 -0.100475 -0.088291 -0.099023 31 Ga+ [Ar] 3d^10 4s^2
LDA LSD RLDA ScRLDA Etot = -1921.629140 -1921.629140 -1939.237290 -1939.157347 Ekin = 1919.695296 1919.695296 1973.535556 1967.933458 Ecoul = 824.445451 824.445451 829.494635 829.077072 Eenuc = -4594.040819 -4594.040819 -4671.596090 -4665.553576 Exc = -71.729068 -71.729068 -70.671391 -70.614302 1s -370.479900 -370.479900 -374.276929 -374.386453 -370.479900 2s -45.507206 -45.507206 -46.489075 -46.506871 -45.507206 2p -40.400085 -40.400085 -41.273560 -40.611241 -40.400085 -40.264186 3s -5.548636 -5.548636 -5.710621 -5.712300 -5.548636 3p -3.891719 -3.891719 -4.017625 -3.928972 -3.891719 -3.884469 3d -1.042431 -1.042431 -1.031543 -1.021454 -1.042431 -1.014502 4s -0.601070 -0.601070 -0.611228 -0.611291 -0.601070
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