Conformational analysis of buten-2-ol, 3 G=-233.689719
DOI: 10.14469/hpc/6356 Metadata
Created: 2019-11-29 19:48
Last modified: 2019-11-30 07:59
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 | 310KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | 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/6367 | Prediction preceding experiment in chemistry - how unlucky was John Kirkwood? |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -233.689719 |
| inchi | InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1 |
| inchikey | BTANRVKWQNVYAZ-SCSAIBSYSA-N |