| Multiplicity | Embedded Cluster (MOLPRO RO-MP2) | Isolated Cluster (MOLPRO RO-MP2) | ||
| Ba4Fe5As8 | Energy (a.u.) | S2 (h2) | Energy (a.u.) | S2 (h2) |
| 2 | −24288.8038001 | 0.75 (0.75) | −24286.86140 | 0.75 (0.75) |
| 4 | −24288.1955127 | 3.75 (3.75) | −24287.14783 | 3.75 (3.75) |
| 6 | −24287.9551222 | 8.75 (8.75) | −24287.72156 | 8.75 (8.75) |
| 8 | −24288.0924433 | 15.75 (15.75) | −24286.57866 | 15.75 (15.75) |
| Ba4Fe4RhAs8 |
|
| ||
| 1 | −23135.7686462 | 0 (0) | −23134.14784 | 0 (0) |
| 3 | −23137.1645838 | 2 (2) | −23133.63805 | 2 (2) |
| 5 | −23136.6737546 | 6 (6) | −23135.19875 | 6 (6) |
| 7 | −23136.4913259 | 12 (12) | −23134.03125 | 12 (12) |
| Ba4Fe4PdAs8 |
|
| ||
| 2 | −23154.8427642 | 0.75 (0.75) | −23150.69902 | 0.75 (0.75) |
| 4 | −23153.1261771 | 3.75 (3.75) | −23152.54293 | 3.75 (3.75) |
| 6 | −23153.7146883 | 8.75 (8.75) | −23151.60083 | 8.75 (8.77) |
| 8 | −23153.2263467 | 15.75 (15.75) | −23151.78103 | 15.75 (15.87) |