Supplementary research data for "Electronic Complexity of Active Site Models for FeNC Catalysts: a Systematic Study of Truncation Effects in Molecular and Periodic Models" (J. Phys. Chem. C)

Supplementary data for the paper "Electronic Complexity of Active Site Models for FeNC Catalysts: a Systematic Study of Truncation Effects in Molecular and Periodic Models" published in the Journal of Physical Chemistry C. These files include, as discussed in the main text of the paper and the Supporting Information: Structural data of molecular models as.xyz-files, exemplary ORCA input files for calculations on molecular models as .inp files and files needed to reproduce the VASP and FHI calculations. In detail, the following information is given: Coordinate files for molecular models. The coordinate files used for calculations with molecular models are given in the .xyz format in the folder "Molecular geometries". The files are named according to the following convention:{model type A/B}(-{axial ligand Cl/2-MeHIm}) s{size 1-5} c{charge}m{2S+1} {state} {ORCA version}.xyzFor structures without axial ligands, the states are named following the "Systematic Investigation of Electronic Structures" section in the main text. For structures with the axial ligands Cl– or 2-MeHIm, low-spin (LS), intermediate-spin (IS) and high-spin (HS) are differentiated, and additionally ring-open-shell high-spin states (ROS) or intramolecular-redox states (IR) are given, if the structures differ strongly from the "true" high-spin state. Template input files for molecular calculations. Template ORCA input files for molecular calculations are given in the .inp format in the folder "Molecular input files". The files are named according to the following convention:{calculation type}-{ORCA version}.inpWithin the input files, angle brackets ("<" and ">") are used to indicate placeholders for the names of orbital input files (.gbw), geometry files (.xyz), or charge and multiplicity of the model investigated. VASP input/output files. All input/output files needed to reproduce the results for periodic models created with VASP are given in the folder "VASP input output data". The use of these files and the folder substructure is explained in the file "README.txt". FHI input files. All input files needed to reproduce the results for periodic models created with FHI are given in the folder "FHI input data". The use of these files and the folder substructure is explained in the file "README.txt".