PhBF2+acetic acid, closed G = -685.174107 (+4.2)
DOI: 10.14469/hpc/10310 Metadata
Created: 2022-03-29 12:50
Last modified: 2022-03-29 15:24
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| PhBF2-formic-3-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| PhBF2-formic-3-2.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 9MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | 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 | -685.174107 |
| inchi | InChI=1S/C8H9BF2O2/c1-7(12)13-9(10,11)8-5-3-2-4-6-8/h2-6,12H,1H3 |
| inchikey | KQWKMVBOYLUXKZ-UHFFFAOYSA-N |