Archive Meta Data

Author(s)

Josefine E. Borcher, Vili-Taneli Salo, Thomas Golin Almeida, Henrik G. Kjaergaard

Title

Hydrogen Shift Reactions in Non-Hydrocarbon Peroxy Radicals

Description

This archive contains the output files of all the B3LYP/6-31+G(d) (B3LYP), ωB97X-D/aug-cc-pVTZ (ωB97X-D) and M06-2X/aug-cc-pVTZ (M06-2X) optimizations and frequency calculations and the ROCCSD(T)-F12a/VDZ-F12//wB97X-D/aug-cc-pVTZ (F12) single point energy calculations. These calculations are a part of the paper:

"Hydrogen Shift Reactions in Non-Hydrocarbon Peroxy Radicals"

- The output files are organized in directories following the naming system described in the paper, with subdirectories for each heteroatom and, subsequently, the level of calculation. Example folder structure: "archive-ONSP/A/O/TS/B3LYP/..." output files for system A with X = O, transition states at the B3LYP level.
- Filenames use the label R for reactant, TS for transition state and P for product
- Filenames including "-IRC" are the IRC calculations and optimized IRC endpoints. The suffixes "-f" and "-r" refer to the endpoints of the forward and reverse IRCs, respectively.
- The conformers are numbered according to their energies from the MMFF conformer search.
- The folders "BDE" (Bond-dissociation enthalpies), "NBO" (Natural bond orbital) and "ELECTROPHILICITY" each include a separate ReadME file.

The code used for removal of duplicate conformers are found within the folder "scripts".

The complete archive is also available as a .zip-file for easier download.

Created by Josefine E. Borcher