The two subdirectories contain VASP input files for performing single point calculations for 
the minimum energy barrier geometry for CH4 + Pt(211) as calculated with the SRP32-vdW functional.

The transition state geometry has been determined with 13 Ang vacuum space separating two periodic 
replicas of the slab.
The barrier energy calculated with this setup plus a correction for the residual interaction still 
present in the asymptotic geometry (-22 meV) is approximately equal to the energy calculated with a setup
including a significantly larger amount of vacuum space (30 Ang, for more details see Refs [1,2])

POSCAR (POSCAR_Asym) files contain the transition state (asymptotic) geometries.
KPOINTS,INCAR, and PseudoPotentials.txt files contain all the information to perform 
electronic structure calculations.
OSZICAR (OSZICAR_Asym) files contain the results of the electronic structure calculations 
for the transition state (asymptotic) geometries. The last line report the converged 
total energy ('E0') in eV.

-- Barrier energies -- 
Calculated as difference between the transition state and the asymptotic total energies.
13 Ang vacuum (without 0.022 eV correction) : 0.581 eV, 56.1 kJ/mol;
              (with    0.022 eV correction) : 0.559 eV, 53.9 kJ/mol;
30 Ang vacuum                               : 0.548 eV, 52.9 kJ/mol.

References

[1] Migliorini et al. JPCL 2017,   8, 4177
[2] Migliorini et al. JCP  2018, 149, 094701