Archive Meta Data

Author(s)

Eva R. Kjærgaard, Kristian H. Møller, Torsten Berndt, and Henrik G. Kjaergaard

Title

Highly Efficient Autoxidation of Triethylamine

Description

This Archive contains the output files of all the B3LYP/6-31+G(d) (B3LYP) and wB97X-D/aug-cc-pVTZ (wB97X-D) optimizations 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:

"Highly Efficient Autoxidation of Triethyl Amine"

- The output files are sorted into directories by reaction type: hydrogen shift reactions (Hshift) or dissociation reactions. The subdirectories are sorted by level of calculation. 

- The filenames and dierectory names contain a alpha or beta refereing to the initial H-abstraction site (H-abstraction of the hydrogen on the alpha or beta position with respect the the nitrogen atom). The filename then contains a reference to which type of reaction and an indication of the nature of the structure: TS for transition state.

- Files including "-IRC" are the IRC calculations and optimized IRC endpoints. These files are found in the subdierectery "IRC".

- For the IRC end-points, the labels "-f" and "-r" refer to the endpoints of the forward and reverse IRC calculations, respectively.
These are used for tunneling, but the reactant ends should also be included as reactant, if they are a unique reactant conformer.

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

Created by Eva R. Kjaergaard