Cl6Al2. TS IRC
DOI: 10.14469/hpc/7587 Metadata
Created: 2020-11-28 08:06
Last modified: 2020-11-28 13:53
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 4MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 4MB | 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/7584 | Is cyanogen chloride (fluoride) a source of CN(+)? |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C6H6.CClN.2Al.6ClH/c1-2-4-6-5-3-1;2-1-3;;;;;;;;/h1-6H;;;;6*1H/q;;2*+3;;;;;;/p-6 |
| inchi | InChI=1S/C6H6.CHClN.2Al.6ClH/c1-2-4-6-5-3-1;2-1-3;;;;;;;;/h1-6H;2H;;;6*1H/q;2*+1;+3;;;;;;/p-5 |
| inchi | InChI=1S/C6H6.CClN.2Al.6ClH/c1-2-4-6-5-3-1;2-1-3;;;;;;;;/h1-6H;;;;6*1H/q;;2*+3;;;;;;/p-6 |
| inchikey | LKYNIKPKRFTKQG-UHFFFAOYSA-H |
| inchikey | BATUTEYBAZTFFE-UHFFFAOYSA-I |
| inchikey | LKYNIKPKRFTKQG-UHFFFAOYSA-H |