Willgerodt TS1 G = -994.444940 DG3BJ G = -994.508737 DG = 27.9
DOI: 10.14469/hpc/7279 Metadata
Created: 2020-07-17 06:34
Last modified: 2020-07-21 08:47
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 | 524KB | 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/7294 | The Willgerodt-Kindler Reaction: mechanistic reality check 1. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -994.508737 |
| inchi | InChI=1S/C12H15NOS/c15-10-12(11-4-2-1-3-5-11)13-6-8-14-9-7-13/h1-5,10,12H,6-9H2/t12-/m1/s1 |
| inchi | InChI=1S/C12H15NOS/c15-11-12(16-11,10-4-2-1-3-5-10)13-6-8-14-9-7-13/h1-5,11H,6-9H2/t11-,12+/m0/s1 |
| inchi | InChI=1S/C12H15NOS/c15-10-12(11-4-2-1-3-5-11)13-6-8-14-9-7-13/h1-5,10,12H,6-9H2/t12-/m1/s1 |
| inchikey | XZCIXJWKPDXOTO-NWDGAFQWSA-N |
| inchikey | ONRFBFZSBPZWDK-GFCCVEGCSA-N |