DOI: 10.5281/zenodo.4122032
title: 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"

description: This data includes the Turbomole input files (without molecular orbitals) and output files (under <strong> DFT_and_CC_*tar</strong>) as well as the output of the xTB calculations (under <strong>xtb*tar</strong>) for different reactive sites of the polyaromatics (PAHs) studied in the related publication, for the reaction:<br> C<sub>X</sub>H<sub>Y</sub> + H -&gt; C<sub>X</sub>H<sub>Y-1</sub> + H<sub>2</sub><br> <br> <strong>File structure:</strong> The xtb*tar contains the xTB (xTB version 6.3.1) optimized structures for the parameterizations <strong>GFN0</strong>, <strong>GFN1</strong> and <strong>GFN2</strong>. The parameter set is indicated by the folder name "<strong>BACK_XTB_NATIVE_GFN0</strong>", "<strong>BACK_XTB_NATIVE_GFN1</strong>" and "<strong>BACK_XTB_NATIVE_GFN2</strong>"<br> The DFT calculations are carried out at the <strong>TPSSh-D3/TZVP </strong>level and they are directly under the subdirectories of dft*tar folders (C*H*) and are used to calculate the data under <strong>Figure 3</strong> and <strong>4</strong> of the related publication, as well as to calculate partition functions which are listed under <strong>freeh.out</strong>,<strong> </strong>the output of the freeh program of Turbomole.<br> The coupled cluster calculations are always located under the subdirectories of the DFT calculations.<br> The subdirectories <strong>PNO-CC.tz</strong> are <strong>PNO-CCSD/cc-pVTZ</strong> 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<sup>-7 </sup>and 10<sup>-8</sup>, which are used to produce the data under <strong>Table 11</strong> of the related publication.<br> The subdirectories <strong>CC.atz.f12</strong>, <strong>CC.dz</strong>, and <strong>CC.tz</strong> under<strong> </strong>C6H6* and C10H8* correspond to <strong>R(O)HF-CCSD(F12*)(T)/aug-cc-pVTZ</strong>, <strong>R(O)HF-CCSD(T)/cc-pvDZ </strong>and <strong>R(O)HF-CCSD(T)/cc-pvTZ </strong>calculations respectively, which is used for the calculation of the data under <strong>Table</strong> <strong>10</strong> of the related publication.<br> The subdirectories <strong>UHF-CC.atz.f12</strong> under C6H6-* and C10H8-* include <strong>UHF-CCSD(F12*)(T)/aug-cc-pVTZ </strong>calculations for the transition states and the products. The subdirectories <strong>CC.atz.f12 </strong>under C6H6 and C10H8 include <strong>RHF-CCSD(F12*)(T)/aug-cc-pVTZ</strong> calculations for the reactants benzene and naphthalene.<strong> </strong>These are used to calculate the data under <strong>Table 9</strong> in the related publication<br> The subdirectories <strong>rij.grid_m3.scfconv_7</strong> under C14H10* includes the DFT calculations with m3 integration grid and RI-J approximation. Under these, the subfolders <strong>(UHF-)PNO-CC.atz.f12</strong> include the <strong>PNO-(UHF-)CCSD(F12*)(T)/aug-cc-pVTZ</strong> calculations which are used to produce the data under <strong>Table 9</strong> in the related publication.<br> The subdirectories <strong>(UHF-)PNO-CC.atz.f12</strong> under C6H6* and C10H8* include<strong> PNO-(UHF-)CCSD(F12*)(T)/aug-cc-pVTZ</strong> calculations which are used for<strong> PNO threshold selection</strong> for the UHF-CCSD(F12*)(T) calculations (<strong>Table S2 </strong>of the Supporting Information of the related publication).