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Atomic Reference Data for Electronic Structure Calculations, Iron
Iron (Key to notation)
26 Fe [Ar] 3d6 4s2
| Energy | 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 -254.202872 | -255.897914 | -255.954644 |
| 2s | -29.564860 | -29.577122 -29.501754 | -29.990901 | -29.999533 |
| 2p | -25.551766 | -25.555535 -25.498083 | -25.920510 -25.464756 | -25.623699 |
| 3s | -3.360621 | -3.415446 -3.263810 | -3.428882 | -3.429663 |
| 3p | -2.187523 | -2.241326 -2.093198 | -2.238116 -2.181222 | -2.200495 |
| 3d | -0.295049 | -0.343804 -0.213912 | -0.289195 -0.283569 | -0.285808 |
| 4s | -0.197978 | -0.209988 -0.182613 | -0.201119 | -0.201138 |
26 Fe+ [Ar] 3d6 4s1
| Energy | 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 -254.514340 | -256.216507 | -256.273150 |
| 2s | -29.874692 | -29.884795 -29.808225 | -30.302422 | -30.311051 |
| 2p | -25.862189 | -25.863680 -25.805029 | -26.232665 -25.776853 | -25.935809 |
| 3s | -3.674965 | -3.726950 -3.572273 | -3.744973 | -3.745774 |
| 3p | -2.502105 | -2.553237 -2.401237 | -2.554479 -2.497673 | -2.516937 |
| 3d | -0.606271 | -0.654747 -0.512576 | -0.602232 -0.596521 | -0.598816 |
| 4s | -0.457647 | -0.481979 -0.409916 | -0.463432 | -0.463472 |
Created October 15, 2015, Updated August 15, 2025