C2 synthesis, PhICC product vinylidene => bromo,phenyl,acetylene G= -605.510814
DOI: 10.14469/hpc/5689 Metadata
Created: 2019-05-27 05:56
Last modified: 2019-05-27 06:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 6KB | 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 | 1KB | 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 | -605.510814 |
| inchi | InChI=1S/C8H5I/c9-7-6-8-4-2-1-3-5-8/h1-5H |
| inchi | InChI=1S/C8H6I/c1-7-8(9-7)5-3-2-4-6-8/h2-6,9H |
| inchi | InChI=1S/C8H5I/c9-7-6-8-4-2-1-3-5-8/h1-5H |
| inchikey | LXFPTDJCJAPEDQ-UHFFFAOYSA-N |
| inchikey | VOHWEKIUKSUIDT-UHFFFAOYSA-N |