Key to notation
11      Na      [Ne] 3s^1

LDA LSD RLDA ScRLDA Etot = -161.440060 -161.447625 -161.601691 -161.601623 Ekin = 160.896571 160.907255 161.382981 161.344619 Ecoul = 79.732497 79.784904 79.804831 79.799934 Eenuc = -388.546372 -388.606022 -389.308645 -389.266444 Exc = -13.522757 -13.533763 -13.480857 -13.479731 1s -37.719975 -37.715426 -37.736829 -37.738621 -37.714108 2s -2.063401 -2.059478 -2.068484 -2.068595 -2.057467 2p -1.060636 -1.057062 -1.063876 -1.059602 -1.054327 -1.057299 3s -0.103415 -0.113205 -0.103522 -0.103523 -0.081539 11 Na+ [He] 2s^2 2p^6
LDA LSD RLDA ScRLDA Etot = -161.250340 -161.250340 -161.411745 -161.411678 Ekin = 160.718955 160.718955 161.204701 161.166592 Ecoul = 76.774839 76.774839 76.844056 76.839181 Eenuc = -385.344451 -385.344451 -386.102820 -386.060884 Exc = -13.399684 -13.399684 -13.357683 -13.356568 1s -38.005004 -38.005004 -38.022189 -38.023971 -38.005004 2s -2.347376 -2.347376 -2.352765 -2.352876 -2.347376 2p -1.343362 -1.343362 -1.346910 -1.342618 -1.343362 -1.340305
Return to periodic table