Michael 1,4 addition TS3 (PT) wB97XD/def2tzvpp G = -515.552809
DOI: 10.14469/hpc/7030 Metadata
Created: 2020-03-24 08:54
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 | 511KB | 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 | -515.552809 |
| inchi | InChI=1S/C6H7O3.H4N/c7-3-1-2-6(4-8)5-9;/h1,3-6H,2H2;1H4 |
| inchikey | KXFDYFCTNFAMPF-UHFFFAOYSA-N |