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

DOI10.5281/zenodo.5546782Zenodo5546782MaRDI QIDQ6693387FDOQ6693387

Dataset published at Zenodo repository.

Giamaria Pio, Xiaorui Dong, William H. Green, Ernesto Salzano

Publication date: 4 October 2021

Copyright license: Creative Commons Attribution 4.0 International

Description

This repository contains the quantum calculation resultsassociated with the paper Automatically Generated Model for Light Alkene Combustion by Gianmaria Pio, Xiaorui Dong, Ernesto Salzano, and William H. Green. In thealkene_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.

This page was built for dataset: Quantum calculation results for "Automatically Generated Model for Light Alkene Combustion"