Input and output files available for 3 geometries, in three directories and this one (general to all geometries): bth_barrier: barrier geometry for bridge-to-hollow dissociation ttb_barrier: barrier geometry for top-to-bridge dissociation asy: asymptotic geometry INCAR, KPOINTS, POSCAR: Vasp input files, POSCAR is specific to geometry only 1st lines are provided of PW91 ultrasoft vanderbilt PP provide by VASP Output files: OSZICAR, specific to geometry, E0 in last line is energy in eV Barrier energies relative to asymptotic geometry are, for SRP 48 functional: Bth: 0.6281 eV, 60.60 kJ/mol Ttb: 0.8769 eV, 84.61 kJ/mol Reference: F. Nattino et al., PRL108, 236104, 2012, for SRP48 energies, and Diaz et al., Science 326, 832, 2009, for SRP geometries used