PhBF2-acetonitrile in acetonitrile, bound 4-coordinate form, G = -588.860266 (separated -588.865732) DG = +3.4
DOI: 10.14469/hpc/10281 Metadata
Created: 2022-03-26 17:30
Last modified: 2022-04-26 08:33
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.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| PhBF2-thf-5-2.log | 591KB | 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 | -588.860266 |
| inchi | InChI=1S/C8H8BF2N/c1-2-12-9(10,11)8-6-4-3-5-7-8/h3-7H,1H3 |
| inchikey | AVTTUISFASNFSM-UHFFFAOYSA-N |