Folders:
MOF = Bare MOF (E_MOF)
MOF-O = MOF with oxidized site (E_MOF-O)
MOF-O-CH4 = MOF with CH4 adsorbed at active site (E_MOF-O-CH4)
MOF-OH = MOF with OH group at metal site (E_MOF-OH)
other = gas-phase species, select TS calculations, and H-bonding with CFA-1

Each folder contains several files for each MOF. These files correspond to the final, high-accuracy single-point calculation for each MOF. The files include: CONTCAR (optimized positions in VASP format), KPOINTS (the k-point grid), OUTCAR (contains details such as the converged energy and magnetic moments), POTCAR (VASP PPs), DDEC6 files (bond orders, atomic charges, and spin densities if spin-polarized), and ACF.dat (Bader charges)