Archive DOI Data
Show/hide all DOI meta data registered with DataCite.
This is the public archive with ID 05c0c3962a7d8c3f01977adb0e694bd1 created on 2020-12-10 11:21:20 by Jing Chen, CHEM <email@example.com>.
Jing Chen, Kristian H. Møller, Paul O. Wennberg, Henrik G. Kjaergaard
Unimolecular Reactions Following Indoor and Outdoor Limonene Ozonolysis
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: "Unimolecular Reactions Following Indoor and Outdoor Limonene Ozonolysis". - The output files are sorted into directories by oxidants (Oznolysis, NO3, Cl) and the subdirectories are sorted by radicals 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, TS for transition state. For the transition states, also the type of transition state is given, as defined in the SI of the paper. - Files including "-IRC" are the IRC calculations and 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 reactant conformer. The entire archive is also available as a .zip-file for easier download Created by Jing Chen
|Name||Date||Size||MD5 Checksum||SHA1 Checksum||SHA256 Checksum||SHA512 Checksum|
Privacy and Rights