Ph-cho-Stevens, Reactant, 1,2 G = -596.831863
DOI: 10.14469/hpc/7840 Metadata
Created: 2021-01-27 10:50
Last modified: 2021-01-29 19:21
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/7855 | The Stevens rearrangement: how history gives us new insights. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -596.831863 |
| inchi | InChI=1S/C12H17NO/c1-11(10-14)13(2,3)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3 |
| inchikey | XKEQNXQMMRFAMW-UHFFFAOYSA-N |