.
├──structures
│   ├── 5_membered_ring
│   │   ├── fixed_z
│   │   └── full_geometry_optimization
│   ├── 6_membered_ring
│   │   ├── fixed_z
│   │   └── full_geometry_optimization
│   ├── 14_membered_macrocyclic_Fe_complexes
│   ├── increasing_large_6_membered_ring
│   └── TMC
│   └── oxidation
 
├── readme.txt
└── energies
    ├── TMC.xlsx
    ├── reference_molecules.xlsx
    ├── Fe_oxo_hat_release_KDE_ACSCatal2020_comparison.xlsx
    ├── 14_membered_macrocyclic_Fe_complexes.xlsx 
    ├── increasing_large_6_membered_ring
    ├── 6-membered-rings.xlsx
    └── 5-membered-rings.xlsx



structures:
	This folder contains all of the optimized structures of all intermediates studied in this work. The 5_membered_ring folder contains optimized geometries for fixed z and full geometry optimizations. Each folder includes the bare SAC as well as the three other catalytic intermediates for methane to methanol: SAC=O, SAC-OH, SAC-methanol for each of the different coordinating atoms (e.g. N, O, P and S). The 6_membered_ring folder is structured in the same way as the 5_membered ring folder. The 14_membered_macrocyclic_Fe_complexes folder contains the fully optimized structures of N, O, P and S doped 14-membered macrocyclic Fe complexes. The TMC folder includes the structures of octahedral Fe(II) complexes with different ligands. The oxidation folder includes structures of metal-free SACs after oxidation


energies:
	This folder includes energies of all intermediates computed in this work, split by 5- and 6-membered rings, 14-membered macrocyclic Fe complexes and octahedral Fe TMCs. In addition, we provide oxo vs. HAT and oxo vs. release data from our prior work (e.g. Nandy and Kulik, ACS Catal. 2020)

