Willgerodt-Kindler TS2 (open) Full + NH3 G = -1338.184964 DG = 9.3
DOI: 10.14469/hpc/7310 Metadata
Created: 2020-07-28 11:33
Last modified: 2020-08-14 11:15
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 46MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 6KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/7336 | The Willgerodt-Kindler Reaction: mechanistic reality check 2. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1338.184964 |
| inchi | InChI=1S/C16H23N2O2S.H3N/c1-2-4-15(5-3-1)16(17-6-10-19-11-7-17)14-21-18-8-12-20-13-9-18;/h1-5,14,17H,6-13H2;1H3/b16-14-; |
| inchikey | UCFVQBSSAGKHBQ-ULQCMBKMSA-N |