Willgerodt TS3 (final 1,2-H shift) DG3BJ G = -994.485324 DG = 42.6
DOI: 10.14469/hpc/7285 Metadata
Created: 2020-07-19 10:06
Last modified: 2020-07-21 08:54
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 | 762KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 19MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | 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 | -994.485324 |
| inchi | InChI=1S/C12H15NOS/c15-12(13-6-8-14-9-7-13)10-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2/t12-/m0/s1 |
| inchikey | INIXSZFMSHJXAY-LBPRGKRZSA-N |