4: PhOHN-C TI OH app to N lp G = -608.594638
DOI: 10.14469/hpc/10583 Metadata
Created: 2022-06-07 04:57
Last modified: 2022-06-10 09:54
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 4-OH-app.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| 4-OH-app.log | 523KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 10MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10593 | Checking a conclusion we made in 1987: Tetrahedral intermediates formed by nitrogen and oxygen attack of aromatic hydroxylamines on acetyl cyanide |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -608.594638 |
| inchi | InChI=1S/C9H10N2O2/c1-9(12,7-10)11(13)8-5-3-2-4-6-8/h2-6,12-13H,1H3/t9-/m1/s1 |
| inchikey | LNCCGEXXSLJVQC-SECBINFHSA-N |