Published October 4, 2021
| Version 1.0
Dataset
Open
Quantum calculation results for "Automatically Generated Model for Light Alkene Combustion"
Authors/Creators
- 1. University of Bologna
- 2. Massachusetts Institute of Technology
Description
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.
Files
alkene_qm_data.zip
Files
(1.5 GB)
| Name | Size | Download all |
|---|---|---|
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md5:447260e87d647b9d46e40c56732db663
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1.5 GB | Preview Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.combustflame.2022.112080 (DOI)