1-fluoro-2-nitrobenzene-MP2-aug-cc-pvdz/OPT
DOI: 10.14469/hpc/9466 Metadata
Created: 2021-10-10 13:42
Last modified: 2022-04-04 06:14
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 992 | chemical/x-gaussian-input | Gaussian input file |
| input.log | 524KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9242 | 3.3 - PredictionSet-19FNMR |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C6H4FNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H |
| inchikey | PWKNBLFSJAVFAB-UHFFFAOYSA-N |