File naming and symbols used:

aabb,abab,abba	various spin coupling schemes for pairs of (aa) and (bb) Fe sites
apical		ligand of interest located in the apical position of the square pyramidal Fe ion
basal		ligand of interest coordinated in the basal plane of the square pyramidal Fe ion
cavity		COSMO PCM definition of solvent cavity
CPCM		COSMO polarizable continuum model used
CpIHydA		models based on the holo-HydA structure from Clostridium pasteurianum I (3C8Y)
cyanide		bridging cyanide coordinated at its C-end to [2Fe]F and N-end to [4Fe-4S] clusters
Cys		ethylthiolate ligand (modelling Cysteine residue in Fe inner sphere)
DTMA		dithiomethylamine ligand bridging Fe ions
fchk		formatted Gaussian16 checkpoint file
fixedbackbone	positions of alpha carbons and adjacent carbonyl and amide groups fixed during optimization
FeSH		mononuclear model for the unique Fe-site with three sulfhydryl ligands
Glu/Asp		acetate ligand (modelling Glutamate/Aspartate residues in Fe inner sphere)
His		imidazole ligand (modeling Histidine residue bridging unique Fe-site model and [2Fe]F cluster)
ME		methanol as H-bonding model for Serine/Threonine residues
nitrile		bridging cyanide coordinated at its N-end to [2Fe]F and C-end to [4Fe-4S] clusters
PDT		propanadithiolate ligand bridging Fe ions
S=0,1		open shell singlet and triplet states for antiferro-, and ferromagnetically coupled [2Fe]F- and [4Fe-4S]+ clusters
TmHydF		models based on the HydF structure from Thermosipho melanesiensis (5KH0)
TMA		tetramethylammonium cation
xyz		XMOL style formatted file containing atomic positional coordinates



Two folders in "Model E" folders labelled fragments contain formatted checkpoint files for the GIFA merging of ionic fragments 
into the appropriate spin polarized, open shell, ferro/antiferromagnetically coupled Fe-S clusters