1,3,5-trifluoromethylphenyl-I, G = -1539.272696
DOI: 10.14469/hpc/7765 Metadata
Created: 2021-01-04 07:11
Last modified: 2021-01-04 09:33
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 8MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 2KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1539.272696 |
| inchi | InChI=1S/C9H2F9I/c10-7(11,12)3-1-4(8(13,14)15)6(19)5(2-3)9(16,17)18/h1-2H |
| inchikey | DNFQKGWCWSHVED-UHFFFAOYSA-N |