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:
CXHY + H -> CXHY-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).