Michael 1,4 addition Final product wB97XD/Def2-TZVPP after TS3 G = -515.589136
DOI: 10.14469/hpc/7034 Metadata
Created: 2020-03-25 05:58
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 | 1MB | 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 | -515.589136 |
| inchi | InChI=1S/C6H8O3.H3N/c7-3-1-2-6(4-8)5-9;/h3-6H,1-2H2;1H3 |
| inchi | InChI=1S/C6H11NO3/c7-11-10-5-6(4-9)2-1-3-8/h3-6H,1-2,7H2/t6-/m0/s1 |
| inchikey | GEMJOHHOWXFIID-UHFFFAOYSA-N |
| inchikey | UWHFBPCVTGFOLY-LURJTMIESA-N |
| inchikey | GEMJOHHOWXFIID-UHFFFAOYSA-N |