# Folder structure explained All data for the reference DFT calculations and DFT verification calculations on GA molecules can be found in these folders ## reference Calculations on Schrock catalyst structures. ### pbe_opt Contains the pbe optimization output file for the Schrock catalyst structures, the folder names correspond to each intermediate. From the output file one can determine the input file, input structure and output structure. ### b3lyp_sp Contains the b3lyp singlepoint calculation files on the optimized structures from pbe_opt. ### xtb_vibrational_correction Contains the xTB optimization based on the pbe_opt structures to obtain the vibrational corrections. * gfn2job.out xTB output file * orca_stepsize.xyz Input structure * xtbopt.xyz Optimized structure ## candidates Calculations on GA produced molecules ### catalytic_cycles_pbe_opt PBE optimization files for 43 molecules. * orca.out Orca output file * orca_trj.xyz Optimization trajectory file * struct.xyz Input structure * orca.xyz Optimized structure * orca.input Orca input file ### catalytic_cycles_b3lyp_sp B3LYP singlepoint files for the molecules out of the 43 that had converged cycles. * orca.out Orca output file * struct.xyz Input structure * orca.xyz Optimized structure * orca.input Orca input file ### xtb_vibrational_correction_candidates Contains xTB output files for xTB optimizations of the pbe optimized structures that converged in catalytic_cycles_pbe_opt in order to obtain vibrational corrections. * gfn2job.out xTB output file * orca.xyz Input structure * xtbopt.xyz Optimized structure