Quantum calculation results for "Butyl Acetate Pyrolysis and Combustion Chemistry: Mechanism Generation and Shock Tube Experiments"

This repository contains the quantum calculation results associated with the paper "Butyl Acetate Pyrolysis and Combustion Chemistry: Mechanism Generation and Shock Tube Experiments" by Xiaorui Dong, Gianmaria Pio, Farhan Arafin, Andrew Laich, Jessica Baker, Erik Ninnemann, Subith S. Vasu, and William H. Green. In the BA_QM.zip, there are five subfolders: The "BA_Habs" folder has 18 entries related to the calculations of butyl acetate H abstraction reactions The "BA_Retroene" folder has 6 entries related to the calculations of butyl acetate retro-ene reactions The "Species" folder has 606 entries related to the calculations of non-TS species included in the kinetic mechanisms. The "TS_XYZ" and "XYZ" folders contain the XYZ files of the calculated TS and non-TS geometries, respectively. For each species and TS calculation, the CBS-QB3 optimization/single point energy calculation is stored in the "composite" folder, the frequency calculation is stored in the 'freq' folder, and scan jobs for torsional modes (if available) are stored in the 'scan_XXXX' folders. For reaction and TS entries, folders are named in a user-readable way. For species, folders are named according to their SMILES representation.