C6H5CF3-THF-wb97xd/def2svpp
DOI: 10.14469/hpc/9168 Metadata
Created: 2021-10-06 10:39
Last modified: 2021-10-27 16:08
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| C6H5CF3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| C6H5CF3.log | 208KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9862 | WB97xd/def2svpp |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -568.622285 |
| inchi | InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H |
| inchikey | GETTZEONDQJALK-UHFFFAOYSA-N |