Willgerodt-Kindler TS4 Full + NH3 G = -1338.138833 => Opt G = -1338.137787
DOI: 10.14469/hpc/7392 Metadata
Created: 2020-09-09 06:56
Last modified: 2020-09-18 12:41
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 | 467KB | 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/7385 | The Willgerodt-Kindler reaction. Completing the Box set. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1338.137787 |
| 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;/h1-5,14,16H,6-13H2;1H3/t16-;/m1./s1 |
| inchikey | NBEZJYKMEHOBDZ-PKLMIRHRSA-N |