Raw Data to "Density functional theory study of CO formation through reactions of polycyclic aromatic hydrocarbons with atomic oxygen (O(3P))"
收藏资源简介：
This data is a supplement to the publication https://doi.org/10.1016/j.fuel.2018.12.047. The data includes Turbomole input and output files. The calculations are performed using DFT/TPSSh-D3/TZVP method and Turbomole version 7.2. The equilibrium structures for the reactions of polyaromatics are named as following:<br> C<sub>X</sub>H<sub>Y</sub> (<strong>S1</strong>) + O -> C<sub>X</sub>H<sub>Y</sub>O (<strong>S2</strong>) -> C<sub>X</sub>H<sub>Y-1</sub>O (<strong>S3</strong>) + H (i) O addition and H abstraction<br> C<sub>X</sub>H<sub>Y-1</sub>O (<strong>S3</strong>) [-> <strong>S4</strong> -> <strong>S5</strong> ] -> CX-1HY-1 (<strong>S6</strong>) + CO (ii) Single, two, or three step CO elimination The transition state structures are named according to the naming of the corresponding reactant and product. For example, the transition state connecting the structure S3 to S5 is named as T35. Under some of the transition state directories, intrinsic reaction coordinate calculation output can be found under the directories named as "IRC".<br> <br> <br> The LibreOffice Calc spreadsheet "SUPPINFO.ods" includes the activation and reaction energies to the reaction steps.
