Michael 1,4 addition, TS2 wB97XD/Def2-TZVPP with one formyl group replaced by nitro IRC
DOI: 10.14469/hpc/7078 Metadata
Created: 2020-03-28 08:11
Last modified: 2020-03-29 14:49
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 | 3MB | 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 |
|---|---|
| inchi | InChI=1S/C3H4O.C2H2NO3.H4N/c1-2-3-4;4-2-1-3(5)6;/h2-3H,1H2;1-2H;1H4 |
| inchikey | QRXTYGBOTZHQKB-UHFFFAOYSA-N |