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