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This is the public archive with unique ID YXJjaGl2ZS1JX1ZJSHA= .The user-supplied meta data and files are available below.
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Owner: /C=DK/ST=NA/L=NA/O=CHEM/OU=NA/CN=Rasmus Vanglo Otkjær/emailAddress=otkjaer@chem.ku.dkName: Atmospheric_Autoxidation_2-hexanol
Description: Output files from the wB97X-D/aVTZ and CCSD(T)-F12a/VDZ-F12 calculations. Only unique conformers are included. Folders are divided by reactant compound. The reactant and product conformers connected to the lowest energy TS have irc in their name. As an example of the naming the file: 25-RO2-sr-avtz-mmffc-16-ts46.log is Transition state conformer no. 46 (arbitrary numbering) for the 1,6 H-shift of the S,R isomer of the 2,5 RO2. avtz shows that it is calculated at the wB97X-D/aVTZ level of theory. Created by Rasmus V. Otkjær
Date: 2017-09-06 22:27:30.465045
