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.

本仓库包含与Xiaorui Dong、Gianmaria Pio、Farhan Arafin、Andrew Laich、Jessica Baker、Erik Ninnemann、Subith S. Vasu及William H. Green合著的论文《乙酸丁酯热解与燃烧化学：机理生成与激波管实验》相关的量子化学计算结果。

在BA_QM.zip压缩包中，共包含五个子文件夹：
- "BA_Habs"文件夹：包含18条与乙酸丁酯夺氢反应计算相关的条目；
- "BA_Retroene"文件夹：包含6条与乙酸丁酯逆烯反应计算相关的条目；
- "Species"文件夹：包含606条与动力学机理中纳入的非过渡态（Transition State，TS）物种计算相关的条目；
- "TS_XYZ"与"XYZ"文件夹分别存储已计算得到的过渡态与非过渡态几何结构的XYZ文件。

针对每一个物种与过渡态计算任务，CBS-QB3优化/单点能计算结果存储于"composite"文件夹中，频率计算结果存储于"freq"文件夹中，而扭转模式扫描任务（若有）则存储于"scan_XXXX"系列文件夹中。对于反应与过渡态类条目，文件夹采用用户友好的可读命名方式；对于物种类条目，文件夹则按照其简化分子线性输入规范（Simplified Molecular Input Line Entry System，SMILES）表示进行命名。