Quantum calculation results for "Automatically Generated Model for Light Alkene Combustion"

This repository contains the quantum calculation results associated with the paper "Automatically Generated Model for Light Alkene Combustion" by Gianmaria Pio, Xiaorui Dong, Ernesto Salzano, and William H. Green. In the alkene_qm_data.zip, files are organized according to species. For each species, CBS-QB3 calculation is stored in the 'composite' folder, frequency calculation is stored in the 'freq' folder, and scan jobs for torsional modes (if available) are stored in the 'scan_XXXX' folders.本仓库收录了由Gianmaria Pio、Xiaorui Dong、Ernesto Salzano与William H. Green共同撰写的论文《Automatically Generated Model for Light Alkene Combustion》配套的量子化学计算结果。在alkene_qm_data.zip压缩包内，文件按照化学物种进行分类存储。针对每个化学物种，CBS-QB3计算结果存放于'composite'文件夹中，频率计算结果存放于'freq'文件夹内，若存在扭转模式扫描作业，则其相关文件将存储于以'scan_XXXX'命名的文件夹中。