Table 4 Mulliken spin populations of the iron ions in the two local minima at the TPSS/def2-SV(P) level of theory for the five FeS protein and the two oxidation states.
From: Two local minima for structures of [4Fe–4S] clusters obtained with density functional theory methods
Ox-L | Ox-S | Red-L | Red-S | ||
|---|---|---|---|---|---|
4Fd1 | Fe1 | − 3.5 | − 3.4 | − 3.5 | − 3.4 |
Fe2 | 3.5 | 3.4 | 3.3 | 3.3 | |
Fe3 | − 3.5 | − 3.3 | − 3.6 | − 3.5 | |
Fe4 | 3.5 | 3.4 | 3.2 | 3.0 | |
4Fd2 | Fe1 | 3.5 | 3.4 | 3.4 | 3.3 |
Fe2 | − 3.4 | − 3.3 | − 3.6 | − 3.5 | |
Fe3 | 3.5 | 3.4 | 3.1 | 2.9 | |
Fe4 | − 3.5 | − 3.4 | − 3.6 | − 3.5 | |
4Fd3 | Fe1 | − 3.5 | − 3.4 | − 3.5 | − 3.4 |
Fe2 | 3.4 | 3.3 | 3.3 | 3.2 | |
Fe3 | − 3.5 | − 3.3 | − 3.6 | − 3.5 | |
Fe4 | 3.5 | 3.4 | 3.3 | 3.1 | |
Hip1 | Fe1 | − 3.6 | − 3.1 | − 3.5 | − 3.3 |
Fe2 | 3.3 | 2.6 | 3.5 | 3.3 | |
Fe3 | − 3.5 | − 3.1 | − 3.4 | − 3.3 | |
Fe4 | 3.3 | 2.8 | 3.4 | 3.3 | |
Hip2 | Fe1 | 3.3 | 2.9 | 3.5 | 3.3 |
Fe2 | 3.3 | 2.6 | 3.5 | 3.3 | |
Fe3 | − 3.6 | − 3.1 | − 3.5 | − 3.3 | |
Fe4 | − 3.6 | − 3.1 | − 3.5 | − 3.3 |
