PhBF2-sulfolane in sulfolane, G = -1161.844527 ( = +0.34)
DOI: 10.14469/hpc/10340 Metadata
Created: 2022-04-07 06:31
Last modified: 2022-04-07 07:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| PhBF2-sulfolane.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| PhBF2-sulfolane.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| sulfolane.fchk | 16MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | 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 | -1161.844528 |
| inchi | InChI=1S/C10H13BF2O2S/c12-11(13,10-6-2-1-3-7-10)15-16(14)8-4-5-9-16/h1-3,6-7H,4-5,8-9H2 |
| inchikey | RNDWFQAMXIUBLH-UHFFFAOYSA-N |