Willgerodt-Kindler TS3 Full + NH3 G = -1338.106413 DG = 58.6 IRC
DOI: 10.14469/hpc/7335 Metadata
Created: 2020-08-14 07:20
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 | 8MB | 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 |
---|---|
inchi | InChI=1S/C12H14NOS.C4H9NO.H3N/c1-2-4-12(5-3-1)6-11-15-13-7-9-14-10-8-13;1-3-6-4-2-5-1;/h1-5,11H,7-10H2;5H,1-4H2;1H3 |
inchi | InChI=1S/C12H14NOS.C4H9NO.H3N/c1-2-4-11(5-3-1)12-10-15(12)13-6-8-14-9-7-13;1-3-6-4-2-5-1;/h1-5,10H,6-9H2;5H,1-4H2;1H3 |
inchi | InChI=1S/C12H14NOS.C4H9NO.H3N/c1-2-4-12(5-3-1)6-11-15-13-7-9-14-10-8-13;1-3-6-4-2-5-1;/h1-5,11H,7-10H2;5H,1-4H2;1H3 |
inchikey | ITSZFPJWORIIBA-UHFFFAOYSA-N |
inchikey | ARWXZJJOMCLKSO-UHFFFAOYSA-N |
inchikey | ITSZFPJWORIIBA-UHFFFAOYSA-N |