Table 2 Average of Fe–Fe (AvFe–Fe) and Fe–S (AvFe–S) distances, as well as the mean absolute deviations (MADs) from the corresponding crystal structures of the Fe–Fe (MADFe–Fe) and Fe–S (MADFe–S) distances for the five studied FeS clusters. The values are in Å and are from the TPSS/def2-SV(P) optimized structures. The raw data can be found in Supplementary Tables S1–S5 in the Supplementary Information.

From: Two local minima for structures of [4Fe–4S] clusters obtained with density functional theory methods

 

AvFe–Fe

AvFe–S

MADFe–Fe

MADFe–S

Crystal

Ox

Red

Crystal

Ox

Red

Ox

Red

Ox

Red

L

S

L

S

L

S

L

S

L

S

L

S

L

S

L

S

4Fd1

2.73

2.77

2.64

2.76

2.63

2.29

2.31

2.30

2.34

2.32

0.05

0.09

0.04

0.10

0.03

0.03

0.05

0.04

4Fd2

2.73

2.77

2.65

2.76

2.64

2.27

2.32

2.30

2.34

2.33

0.04

0.09

0.03

0.10

0.06

0.05

0.08

0.07

4Fd3

2.71

2.78

2.65

2.77

2.65

2.29

2.31

2.30

2.33

2.32

0.06

0.06

0.06

0.06

0.05

0.04

0.05

0.04

Hip1

2.72

2.80

2.58

2.78

2.62

2.28

2.29

2.25

2.31

2.29

0.08

0.14

0.06

0.10

0.04

0.04

0.03

0.02

Hip2

2.66

2.81

2.58

2.77

2.62

2.21

2.29

2.25

2.32

2.30

0.15

0.07

0.12

0.04

0.11

0.07

0.12

0.10

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