Supporting Information for Simulation data from: "Proton-Controlled Orbital Reorganization Switches Magnetic Coupling in a Heterobimetallic CoIII-FeIII Core"

This archive contains the input files for geometry optimisations, harmonic vibrational frequency, TDDFT low energy valence, TDDFT XAS, and FDMNES calculations performed for the optimized hydrixido and oxido complexes reported in the accompanying manuscript. Additionally, the optimised geometries are also included for both the complexes. The naming conventions are given below: Complex 1 (Hydroxido Complex) Filename prefix: poatFe-OH-Co-LS-geom Complex 2 (Oxido Complex) Filename prefix: poatFe-O-Co-BS-geom For frequency calculations: Complex 1 (Hydroxido Complex) Filename prefix: poatFe-OH-Co-LS-geomfreq Complex 2 (Oxido Complex) Filename prefix: poatFe-O-Co-BS-geomfreq For TDDFT valence calculations: Complex 1 (Hydroxido Complex) Filename prefix: poatFe-OH-Co-LS-tddft Complex 2 (Oxido Complex) Filename prefix: poatFe-O-Co-BS-tddft-NTO-sol For TDDFT XAS calculations: Hydroxido complex: Filename prefix: poatFe-OH-Co-xasFe Filename prefix: poatFe-OH-Co-xasCo-2 Oxido complex: Filename prefix: poatFe-O-Co-xas-BS-2-NTO Filename prefix: poatFe-O-Co-xas-BS-NTO Complex 1 (Hydroxido Complex) input file For Co: Co-OH_inp.txt For Fe: Fe-OH_inp.txtOutputfile For Co: Co-OH_out_conv.txt For Fe: Fe-OH_out_conv.txt Complex 2 (oxido Complex) input file: For Co: Co-O_inp.txt For Fe: Fe-O_inp.txtOutputfile For Co: Co-O_out_conv.txt For Fe: Fe-O_out_conv.txt