C6H5CF3-THF-B3LYP/aug-cc-pcdz
DOI: 10.14469/hpc/9226 Metadata
Created: 2021-10-07 17:39
Last modified: 2021-11-10 14:03
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 | 196KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9857 | B3LYP/aug-cc-pvdz |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -569.298577 |
| inchi | InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H |
| inchikey | GETTZEONDQJALK-UHFFFAOYSA-N |