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. 2020 Nov 9;12(5):1675–1692. doi: 10.1039/d0sc05526c

Models used during validation with combinations of selected software and parameters.

ID Type Program QM Partitioning Weighting scheme
i IAM olex2.refine 1/σ2(F2)
ii HAR Tonto Tonto Tonto 1/σ(F)
iii HAR NoSpherA2 Tonto Tonto 1/σ2(F2)
iv HAR NoSpherA2 ORCA Tonto 1/σ2(F2)
v HAR NoSpherA2 ORCA Tonto Shelxl-type
vi HAR NoSpherA2 ORCA NoSpherA2 1/σ2(F2)
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