p-F-Ph-BF3 (-) 90.0 Cs d-aug-cc-pvdz
DOI: 10.14469/hpc/10263 Metadata
Created: 2022-03-22 09:58
Last modified: 2022-03-26 07:07
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| p-F-phenyltrifluoroborate-90.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| p-F-phenyltrifluoroborate-90.log | 319KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 10MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10261 | 4.2. Dissociative equilibria between 3- and 4-coordinate boron probed using 19F NMR shifts |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -655.429655 |
| inchi | InChI=1S/C6H4BF4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H |
| inchikey | NCPORBKOIHTMBK-UHFFFAOYSA-N |