97, diaxial, d-aug-cc-pvdz on F, aug-cc-pvdz on Si
DOI: 10.14469/hpc/10273 Metadata
Created: 2022-03-25 07:12
Last modified: 2022-03-26 07:07
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 97-d-aug-cc-pvdz.gjf | 8KB | chemical/x-gaussian-input | Gaussian input file |
| 97-d-aug-cc-pvdz.log | 889KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 47MB | 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 | -1183.952524 |
| inchi | InChI=1S/C18H15F2Si/c19-21(20,16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H |
| inchikey | YYMDHMFEMAVHAL-UHFFFAOYSA-N |