Archive Meta Data

Title

Stereoselectivity in Atmospheric Autoxidation

Description

This archive contains the output files of all the wB97X-D/aug-cc-pVTZ (wB) optimization and frequency calculations and the ROCCSD(T)-F12a/VDZ-F12//wB97X-D/aug-cc-pVTZ (F12) single point energy calculations that are part of the paper:

"Stereoselectivity in Atmospheric Autoxidation".

- The output files are sorted into folders by parent molecule and subsequently level of calculation.
- The filenames contain the name of the peroxy radical, an indication of the nature of the structure: R for reactant and TS for transition state. For the transition states, also the type of transition state is given. 
- For the crotonaldehyde hydroxy peroxy radicals, the name of the peroxy radical is followed by an indication of the stereochemistry RR or RS. 
- Files including "-IRC" are the optimized IRC endpoints.
- For the IRC end-points, the labels "-f" and "-r" refer to the endpoints of the forward and reverse IRCs, respectively. These are used for tunneling, but the reactant ends should also be included as reactant, if they are a unique conformer.
- "-F12" is appended to the ROCCSD(T)-F12a/VDZ-F12 output files.
- The conformers are numbered according to their energies from the MMFF conformer search.
The entire archive is also available as a .zip-file for easier download.

Created by Kristian H. Møller