Michael 1,4 addition, G = TS2, C-C formation, wB97XD/Def2-TZVPP G = -515.542243 DG = 16.3
DOI: 10.14469/hpc/7031 Metadata
Created: 2020-03-24 08:55
Last modified: 2020-03-25 08:50
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 | 702KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 9MB | 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 | -515.542243 |
| inchi | InChI=1S/C3H3O2.C3H4O.H4N/c4-2-1-3-5;1-2-3-4;/h1-3H;2-3H,1H2;1H4 |
| inchikey | IKZFGTCAFAUWRT-UHFFFAOYSA-N |