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

<p>This repository contains the quantum calculation results&nbsp;associated with the paper &quot;Automatically Generated Model for Light Alkene Combustion&quot; by Gianmaria Pio, Xiaorui Dong, Ernesto Salzano, and William H. Green.</p> <p>In the&nbsp;alkene_qm_data.zip,&nbsp;files are organized according to species. For each species, CBS-QB3 calculation is stored in the &#39;composite&#39; folder, frequency calculation is stored in the &#39;freq&#39; folder, and scan jobs for torsional modes (if available) are stored in the &#39;scan_XXXX&#39; folders.</p> <p>&nbsp;</p>