CFCl3 DMSO d-aug-cc-pvdz
DOI: 10.14469/hpc/10264 Metadata
Created: 2022-03-22 09:59
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 |
|---|---|---|---|
| CFCl3.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| CFCl3.log | 128KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 783 | 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 | -1518.536067 |
| inchi | InChI=1S/CCl3F/c2-1(3,4)5 |
| inchikey | CYRMSUTZVYGINF-UHFFFAOYSA-N |