Quantum calculation results for "Automatically Generated Model for Light Alkene Combustion"
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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.
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Zenodo创建时间：
2021-10-04
