PhBF2 in acetonitrile, as separated 3-coordinate supermolecule G = -588.858360 DG = 1.2 compared to closed form.
DOI: 10.14469/hpc/10294 Metadata
Created: 2022-03-27 16:08
Last modified: 2022-04-26 08:35
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| PhBF2-thf-5-2-3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| PhBF2-thf-5-2-3.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| PhBF2-thf.fchk | 8MB | 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 | -588.858360 |
| inchi | InChI=1S/C6H5BF2.C2H3N/c8-7(9)6-4-2-1-3-5-6;1-2-3/h1-5H;1H3 |
| inchikey | RAVOUDZNNLMTGX-UHFFFAOYSA-N |