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Table 4 ΔS2 values of GR2 × 6(− 8) with different DFT functionals and MP2 method. All the results were obtained with fully optimized geometry for the corresponding method

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

 

B-P

B-LYP

PBE

B3-LYP

TPSSh

PBE0

TPSS

MP2

ΔS2(GR2 × 6(− 8))

0.047

0.042

0.051

0.038

0.039

0.038

0.040

0.049

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Geochemical Transactions

ISSN: 1467-4866

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