Properties | More Info | Isotopes | Spectra
Compounds | Reactions | Production
Atomic: M.A.C. | Reference
Diagrams: Shell | Atomic Radius | Electron || Images
Atomic Reference Data for Electronic Structure Calculations
Sodium; Na  [Ne] 3s1
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
Sodium; Na+  [He] 2s2 2p6
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