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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
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Geochemical Transactions

ISSN: 1467-4866

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