TAKWIO, -61.6, -52.8 C6D6 (open form only) calc -56.5, -60.8 and -13.1
DOI: 10.14469/hpc/10290 Metadata
Created: 2022-03-27 09:12
Last modified: 2022-03-28 07:04
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| TAKWIO01-3-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| TAKWIO01-3-2.log | 796KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 36MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | 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 | -1935.765254 |
| inchi | InChI=1S/C16H6BF13/c18-13(19,20)7-3-1-4-8(14(21,22)23)11(7)17(30)12-9(15(24,25)26)5-2-6-10(12)16(27,28)29/h1-6H |
| inchikey | NMMHKFXRKCHTND-UHFFFAOYSA-N |