C2 synthesis, IRC for TS for Ph migration
DOI: 10.14469/hpc/5697 Metadata
Created: 2019-05-28 06:28
Last modified: 2020-05-07 17:17
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 7KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 4MB | 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/5610 | Double, triple or quadruple? Does a room-temperature chemical synthesis of C2 resolve the nature of the bond? |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C8H6I/c1-2-9-8-6-4-3-5-7-8/h3-7,9H |
| inchi | InChI=1S/C8H5I/c9-7-6-8-4-2-1-3-5-8/h1-5H |
| inchikey | LJXRAVKKCFHKCU-UHFFFAOYSA-N |
| inchikey | VOHWEKIUKSUIDT-UHFFFAOYSA-N |