PhBF2+formic acid, closed, G = -645.879151 19F -149.1, -154.1 = 151.6
DOI: 10.14469/hpc/10306 Metadata
Created: 2022-03-29 09:18
Last modified: 2022-03-29 15:24
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| PhBF2-formic.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| PhBF2-formic.log | 837KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 7MB | 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 | -645.879151 |
| inchi | InChI=1S/C7H7BF2O2/c9-8(10,12-6-11)7-4-2-1-3-5-7/h1-6,11H |
| inchikey | GBEGVMHGACLYRL-UHFFFAOYSA-N |