1,2-dichloropropane conf 2 G=-1038.409198
DOI: 10.14469/hpc/6375 Metadata
Created: 2019-12-01 08:06
Last modified: 2019-12-01 09:00
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 | 209KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 4MB | 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/6367 | Prediction preceding experiment in chemistry - how unlucky was John Kirkwood? |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1038.409198 |
| inchi | InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/t3-/m1/s1 |
| inchikey | KNKRKFALVUDBJE-GSVOUGTGSA-N |