Michael 1,4 addition, G = TS2, C-C formation, wB97XD/Def2-TZVPP with cyano replacing formyl G = -494.464414 DG
DOI: 10.14469/hpc/7079 Metadata
Created: 2020-03-29 06:23
Last modified: 2020-04-04 05:57
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 | 125KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 8MB | 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/7027 | The mechanism of Michael 1,4 Nucleophilic addition: a computationally derived reaction pathway. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -494.464414 |
| inchi | InChI=1S/C3H2NO.C3H4O.H4N/c4-2-1-3-5;1-2-3-4;/h1,3H;2-3H,1H2;1H4 |
| inchikey | UMNVVHWHEKKUOP-UHFFFAOYSA-N |