Quantum calculation results for "Automatically Generated Model for Light Alkene Combustion" (Q6693387)

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.