The two subdirectories contain VASP input files for performing single point calculations for 
the minimum energy barrier geometry for CHD3 + Ni(111) 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 (-40 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 Ref [1])

In order to facilitate convergence, first a spin unpolarized calculation is performed (INCAR_1) 
and the resulting charge density is then employed as initial guess for the following spin polarized 
calculation (INCAR_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 0.040 eV correction) : 1.0548 eV, 101.77 kJ/mol;
              (with    0.040 eV correction) : 1.0148 eV,  97.91 kJ/mol;
30 Ang vacuum                               : 1.0004 eV,  96.51 kJ/mol.

References

[1] Nattino et al. JPCL 2016, 7 (13), 2402