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. 2023 Jun 29;19(20):6859–6890. doi: 10.1021/acs.jctc.3c00347

Figure 3.

Figure 3

Impact of the current-dependent generalization of τ for various density functional approximations on the isotropic Δg-shift of [MoNCl4]2–, [MoOF4]−, [MoOCl4]−, [MoOF5]2–, [MoOBr5]2–, [TcNF4]−, [TcNCl4]−, and [TcNBr4]−. Results with the well-known field-dependent generalization serve as reference.150 We list the mean signed percentwise deviation (MSPD), the mean absolute percentwise deviation (MAPD), and the root-mean-square deviation (RMSD). Reprinted from ref (118) under a CC BY license. Copyright 2022 the Authors.