trifluoro(4-fluorophenyl)borate-B3LYP+GD3BJ/aug-cc-pvdz
DOI: 10.14469/hpc/9955 Metadata
Created: 2021-11-10 15:26
Last modified: 2022-04-04 06:15
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| input.log | 198KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | 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 |
|---|---|
| Gibbs_Energy | -655.659554 |
| inchi | InChI=1S/C6H4BF4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H |
| inchikey | NCPORBKOIHTMBK-UHFFFAOYSA-N |