Supplementary Research Data for "Accurate 19F NMR Chemical Shifts in Fe(II) Complexes with the LH20t Local Hybrid Functional"

OverviewThis repository contains all computational and experimental data supporting the results presented in the above publication. The dataset includes input and output files from geometry optimizations, chemical-shift calculations, and experimental spectra for the Fe(II) complexes discussed in the main text and Supporting Information. Geometry OptimizationsThis section contains all input (.inp), and Cartesian coordinate (.xyz) files from geometry optimizations and in addition output (.out) files for single-point calculations performed for spin multiplicities M = 1, 3, and 5.Scope: • Ten Fe(II) complexes discussed in the main study. • Systems from Case Study I: Isomerism and Case Study II: Conformational Flexibility. • Structure: Each subdirectory corresponds to one molecular species and contains all associated calculation files. Directory names follow the nomenclature presented in Figure 2 and Table 2 of the main manuscript. • CREST Conformers: For Case Study II, the ten conformers are labeled by their conformer numbers from the original CREST conformational sampling. Chemical Shift CalculationsThis section provides all TURBOMOLE input and output files (control, coord, and mpshift) used to compute the ¹⁹F, ¹H, and ¹³C NMR chemical shifts reported in the main text and Supporting Information.Systems included: • All unique Fe(II) isomers extracted from the CREST search. • The ten Fe(II) complexes discussed in the main study. • Reference compounds used for calibration of the experimental NMR chemical-shift scale.Processed Data: The corresponding .csv and .ods files summarize calculated and experimental chemical shifts for all combinations of density functional, basis set, and relativistic correction scheme examined in the study. Experimental SpectraThe folder also includes the experimental NMR (¹H, ¹³C, ¹⁹F), IR, UV–Vis, and mass spectra for the six Fe(II) complexes synthesized in this work: • Fe-phen-3-5-CF₃-2 • Fe-bpy-4,4-F-3 • Fe-bpy-4,4-CF₃-3 • Fe-tpy-ph-4-F-2 • Fe-tpp-F₂₀ • Fe-pc-F₁₆ReproducibilityAll files are ready to reproduce the calculations using: • TURBOMOLE v7.7 (or newer) for NMR shielding calculations. • ORCA v5.0.3 (or newer) for geometry optimizations and single-point energy calculations.Each subdirectory represents a complete and self-contained calculation. Running the provided input files under the indicated software versions will reproduce the reported results.