Dataset for the journal article "Gas-Phase Formation of Trioxy Acid via OH-Initiated Aldehyde Oxidation under Atmospheric Conditions"

Here are the quantum chemistry datasets for the manuscript mentioned in the title. This was dominantly an experimental paper, herein we specifically published the DFT and dlpno-CCSD(T) files for heptanaldehyde derived acyl peroxy radical files and benzaldehyde derived acyl peroxy radicals, alkoxy radicals, and trioxy acid files. MESMER output file for the benzaldehyde derived trioxy acid dissociating via alkoxy channel is attached, as well. Experimental raw files and related images can be provided over reasonable request from the contact person.