PhBF2 in thiophene, closed
DOI: 10.14469/hpc/10316 Metadata
Created: 2022-03-29 17:18
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-thiophene.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| PhBF2-thiophene.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 11MB | 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 | -1009.078238 |
| inchi | InChI=1S/C6H5BF2.C4H4S/c8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1/h1-5H;1-4H |
| inchi | InChI=1S/C10H9BF2S/c12-11(13,14-8-4-5-9-14)10-6-2-1-3-7-10/h1-9H |
| inchi | InChI=1S/C6H5BF2.C4H4S/c8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1/h1-5H;1-4H |
| inchikey | VXVJWPNQYBWKBT-UHFFFAOYSA-N |
| inchikey | CMALEJIQQSRQLP-UHFFFAOYSA-N |