Michael 1,4 addition, G =TS2 S-C formation, imino S-C TS G = -994.533884 IRC
DOI: 10.14469/hpc/7177 Metadata
Created: 2020-05-09 10:05
Last modified: 2020-05-11 20:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 19MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/7172 | Choreographing a chemical ballet: what happens if you change one of the actors? |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C7H7S.C3H6N.2H2O/c1-6-2-4-7(8)5-3-6;1-2-3-4;;/h2-5H,1H3;2-3H,1,4H2;2*1H2 |
| inchikey | QTNXAQDDDURXOS-UHFFFAOYSA-N |