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Owner

Rasmus Vanglo Otkjær, CHEM, otkjaer@chem.ku.dk

Name

Intramolecular_Hydrogen_Shift_Chemistry_of_Hydroperoxy-Substituted_Peroxy_Radicals

Description

In here are all the wB97X-D/aug-cc-pVTZ optimizations and frequencies and the CCSD(T)-F12a/VDZ-F12 single point energy calculations that are part of the paper:

"Intramolecular Hydrogen Shift Chemistry of Hydroperoxy-substituted Peroxy Radicals".

The output files are sorted into folders by the reactant compound, stereoisomer (if applicable) and then level of theory.
The filenames contain the name of the reactant compound, r, ts or p to signify whether it is a reactant, TS or product.
The conformers are numbered according to their energies from the MMFF conformer search.
The reactant and product conformers connected by the IRC to the lowest energy TS have had irc appended to their name.

For the naming of the compounds, please refer to the theoretical section of the SI.

The data is available both as a zip-file or as individual files.

Created by Rasmus V. Otkjaer

Date

2018-12-21 15:35:31