Raw Data to "Can Small Polyaromatics Describe Their Larger Counterparts for Local Reactions? A Computational Study on the H-Abstraction Reaction by an H-Atom from Polyaromatics"

This data includes the Turbomole input files (without molecular orbitals) and output files (under DFT_and_CC_*tar) as well as the output of the xTB calculations (under xtb*tar) for different reactive sites of the polyaromatics (PAHs) studied in the related publication, for the reaction:
C_XH_Y + H -> C_XH_Y-1 + H₂

File structure:

• The xtb*tar contains the xTB (xTB version 6.3.1) optimized structures for the parameterizations GFN0, GFN1 and GFN2. The parameter set is indicated by the folder name "BACK_XTB_NATIVE_GFN0", "BACK_XTB_NATIVE_GFN1" and "BACK_XTB_NATIVE_GFN2"
   
• The DFT calculations are carried out at the TPSSh-D3/TZVP level and they are directly under the subdirectories of dft*tar folders (C*H*) and are used to calculate the data under Figure 3 and 4 of the related publication, as well as to calculate partition functions which are listed under freeh.out, the output of the freeh program of Turbomole.
   
• The coupled cluster calculations are always located under the subdirectories of the DFT calculations.
   
• The subdirectories PNO-CC.tz are PNO-CCSD/cc-pVTZ calculations and the output files are named as 'pnoccsd.out.tpno.7' or 'pnoccsd.out.tpno.8', where 7 and 8 stands for the PNO selection thresholds of 10^-7 and 10^-8, which are used to produce the data under Table 11 of the related publication.
   
• The subdirectories CC.atz.f12, CC.dz, and CC.tz under C6H6* and C10H8* correspond to R(O)HF-CCSD(F12*)(T)/aug-cc-pVTZ, R(O)HF-CCSD(T)/cc-pvDZ and R(O)HF-CCSD(T)/cc-pvTZ calculations respectively, which is used for the calculation of the data under Table 10 of the related publication.
   
• The subdirectories UHF-CC.atz.f12 under C6H6-* and C10H8-* include UHF-CCSD(F12*)(T)/aug-cc-pVTZ calculations for the transition states and the products. The subdirectories CC.atz.f12 under C6H6 and C10H8 include RHF-CCSD(F12*)(T)/aug-cc-pVTZ calculations for the reactants benzene and naphthalene. These are used to calculate the data under Table 9 in the related publication
   
• The subdirectories rij.grid_m3.scfconv_7 under C14H10* includes the DFT calculations with m3 integration grid and RI-J approximation. Under these, the subfolders (UHF-)PNO-CC.atz.f12 include the PNO-(UHF-)CCSD(F12*)(T)/aug-cc-pVTZ calculations which are used to produce the data under Table 9 in the related publication.
   
• The subdirectories (UHF-)PNO-CC.atz.f12 under C6H6* and C10H8* include PNO-(UHF-)CCSD(F12*)(T)/aug-cc-pVTZ calculations which are used for PNO threshold selection for the UHF-CCSD(F12*)(T) calculations (Table S2 of the Supporting Information of the related publication).