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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