ClMe5 WFN 6-311++(2d,2p) WFN
DOI: 10.14469/hpc/3257 Metadata
Created: 2017-11-13 08:06
Last modified: 2019-02-05 16:48
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 | 435KB | 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 | 240KB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| ClMe5_bas.gjf | 3KB | chemical/x-gaussian-input | ELF analysis |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/CH3Cl.4CH3/c1-2;;;;/h1H3;4*1H3 |
| inchi | InChI=1S/C5H15Cl/c1-6(2,3)4-7-8-5-6/h4-5H2,1-3H3 |
| inchi | InChI=1S/CH3Cl.4CH3/c1-2;;;;/h1H3;4*1H3 |
| inchikey | IFKHFBYOHCSIBQ-UHFFFAOYSA-N |
| inchikey | QDRJUNUMUIHAKR-UHFFFAOYSA-N |
| inchikey | IFKHFBYOHCSIBQ-UHFFFAOYSA-N |