Ph-cho-Stevens, 2CF3, TS for C-N cleavage, G = -1191.837246
DOI: 10.14469/hpc/7856 Metadata
Created: 2021-01-31 07:06
Last modified: 2021-02-13 07:41
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 522KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | 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 | -1191.837246 |
| inchi | InChI=1S/C7H7.C5H4F6NO/c1-7-5-3-2-4-6-7;1-3(2-13)12(4(6,7)8)5(9,10)11/h2-6H,1H2;2H,1H3 |
| inchikey | DZIXRZSBTKJUAL-UHFFFAOYSA-N |