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Figure 2
Linear least-squares fit (a) of experimental σ as a function of experimental structure-factor magnitude (FExp) and normal distributions of slope (blue) and intercept (red) for σGauss data; and different effects in structure-factor magnitudes as a function of (b) spin state (F1 and F3) and relativistic effects against DKH/BLYP; (c) effect of different non-relativistic methods against broken-symmetry BLYP; (d) effect of periodic boundary condition on static |F| magnitudes; (e) correlation of DKH/BLYP and experimental structure-factor magnitudes, black dashed line represents the diagonal; and (f) difference of DKH/BLYP calculated and experimental structure-factor magnitudes and experimental errors σ.

IUCrJ
Volume 12| Part 4| July 2025|
ISSN: 2052-2525
https://doi.org/10.1107/S2052252525003355