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Table 1 Range of applied Fe(II)/Fe(III) ratios, charges and numbers of unpaired electron (NUE) for GR cluster model

From: A density functional theory study of Fe(II)/Fe(III) distribution in single layer green rust: a cluster approach

GR cluster model Fe(II)/Fe(II) ratio Charge NUE
GR2 × 6 0/7 to 7/0 − 3 to -10 35 to 28
GR3 × 6 0/19 to 19/0  + 3 to -16 95 to 76
GR4 × 6 0/37 to 37/0  + 15 to -22 185 to 148
  1. The details of all tested conditions are given in the Additional file 1: Tables S1–S11