White City TS3, C-O cleavage, no boron, G = -1167.438205, IRC
DOI: 10.14469/hpc/12010 Metadata
Created: 2022-12-11 10:55
Last modified: 2025-03-03 04:45
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-17.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-17.log | 11MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-17.fchk | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 6KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15018 | Catalytic amidation: Miscellaneous |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C14H13NO.C7H6O2.H2O/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6;/h1-10H,11H2,(H,15,16);1-5H,(H,8,9);1H2 |
| inchikey | NNWKLWFCWCEPFG-UHFFFAOYSA-N |