PhBF2+pyridine, closed, -168.2, -169.1 (-168.7) G = -704.290940
DOI: 10.14469/hpc/10322 Metadata
Created: 2022-03-29 20:30
Last modified: 2022-03-30 14:58
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| PhBF2-pyridine.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| PhBF2-pyridine.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 12MB | 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 | -704.345377 |
| inchi | InChI=1S/C11H10BF2N/c13-12(14,11-7-3-1-4-8-11)15-9-5-2-6-10-15/h1-10H |
| inchikey | CGMOJKGWEGGLEV-UHFFFAOYSA-N |