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This is the public archive with ID bfad8e9ca7cf171e6d225371b36c3372 created on 2019-09-19 09:43:08 by Kristian Holten Møller, CHEM, khm@chem.ku.dk.
Stereoselectivity in Atmospheric Autoxidation
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
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