| |
0
|
− 1
|
− 2
|
− 3
|
− 4
|
− 5
|
− 6
|
− 7
|
− 8
|
− 9
|
− 10
|
− 11
|
− 12
|
Ave
|
|---|
|
Δ1O-I
|
0.012
|
0.071
|
0.101
|
0.102
|
0.097
|
0.094
|
0.085
|
0.087
|
0.071
|
0.065
|
0.081
|
0.068
|
0.051
|
0.076
|
|
Δ2O-I
|
0.046
|
0.107
|
0.134
|
0.137
|
0.137
|
0.136
|
0.132
|
0.136
|
0.119
|
0.117
|
0.116
|
0.112
|
0.135
|
0.132
|
|
Δ1I-C
|
0.077
|
0.072
|
0.048
|
0.033
|
0.054
|
0.055
|
0.054
|
0.041
|
0.043
|
0.030
|
0.017
|
-0.016
|
-0.020
|
0.048
|
|
Δ2I-C
|
0.081
|
0.078
|
0.067
|
0.043
|
0.061
|
0.059
|
0.059
|
0.056
|
0.052
|
0.042
|
0.030
|
0.010
|
0.044
|
0.052
|
- The cluster charges are differing from 0 to − 12 (GR3 × 6(0) to GR3 × 6(− 12)), i.e. Fe(II)/Fe(III) ratios from 3/16 to 15/4. Δ1O-I denotes the difference between minimum and maximum NUE of outer and inner Fe, respectively; Δ2O-I denotes the difference between average NUEs of outer and inner Fe atoms, respectively; Δ1I-C denotes the difference between minimum and maximum NUE of inner and central Fe atoms, respectively; Δ2I-C denotes the difference between average NUEs of inner and central Fe atoms, respectively. The NUE details of GR3×6 models can be seen in the Additional file 1: Table S3
