Initial geometries, gas-phase optimized geometries, and solvent-phase optimized geometries of isomers of active site intermediates for all three halides, i.e., fluoride, chloride, and bromide; initial and optimized geometries along isomerization reaction coordinates for axial and equatorial oxo isomerization as well as axial and equatorial halide isomerization for fluoride, chloride, and bromide intermediates (ZIP)