Michael 1,4 addition, G = TS2 S-C formation, wB97XD/Def2-TZVPP Tolylthio NH3 G = -994.534927 DG = 5.5
DOI: 10.14469/hpc/7107 Metadata
Created: 2020-04-08 05:22
Last modified: 2020-04-15 07:50
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 | 19MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/7027 | The mechanism of Michael 1,4 Nucleophilic addition: a computationally derived reaction pathway. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -994.534927 |
| inchi | InChI=1S/C7H7S.C3H4O.H4N.H2O/c1-6-2-4-7(8)5-3-6;1-2-3-4;;/h2-5H,1H3;2-3H,1H2;1H4;1H2 |
| inchikey | ZDFAAQRPXOIECP-UHFFFAOYSA-N |