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
Iron; Fe  [Ar] 3d6 4s2
LDA LSD RLDA ScRLDA
Etot -1261.093056 -1261.223291 -1269.229080 -1269.203563
Ekin 1259.553429 1259.697871 1284.299765 1281.820878
Ecoul 535.295832 535.733366 537.849537 537.639306
Eenuc -3003.082484 -3003.635009 -3039.130268 -3036.447136
Exc -52.859833 -53.019519 -52.248113 -52.216611
1s -254.225505 -254.203661 -255.897914 -255.954644
-254.202872
2s -29.564860 -29.577122 -29.990901 -29.999533
-29.501754
2p -25.551766 -25.555535 -25.920510 -25.623699
-25.498083 -25.464756
3s -3.360621 -3.415446 -3.428882 -3.429663
-3.263810
3p -2.187523 -2.241326 -2.238116 -2.200495
-2.093198 -2.181222
3d -0.295049 -0.343804 -0.289195 -0.285808
-0.213912 -0.283569
4s -0.197978 -0.209988 -0.201119 -0.201138
-0.182613
Iron; Fe+  [Ar] 3d6 4s1
LDA LSD RLDA ScRLDA
Etot -1260.768153 -1260.927746 -1268.899730 -1268.874216
Ekin 1259.247360 1259.427638 1283.980208 1281.505833
Ecoul 527.351726 527.884341 529.858286 529.647999
Eenuc -2994.703361 -2995.386226 -3030.687310 -3028.008577
Exc -52.663879 -52.853499 -52.050915 -52.019471
1s -254.541887 -254.516781 -256.216507 -256.273150
-254.514340
2s -29.874692 -29.884795 -30.302422 -30.311051
-29.808225
2p -25.862189 -25.863680 -26.232665 -25.935809
-25.805029 -25.776853
3s -3.674965 -3.726950 -3.744973 -3.745774
-3.572273
3p -2.502105 -2.553237 -2.554479 -2.516937
-2.401237 -2.497673
3d -0.606271 -0.654747 -0.602232 -0.598816
-0.512576 -0.596521
4s -0.457647 -0.481979 -0.463432 -0.463472
-0.409916