CsF8(-) and CsF8(+)
DOI: 10.14469/hpc/10383 Metadata
Created: 2022-04-20 08:47
Last modified: 2022-04-20 09:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations using wB97XF/Def2-TZVPPD/SCRF=water
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| CsF8.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file, anion |
| CsF8+.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file, cation |
| CsF8+.log | 205KB | chemical/x-gaussian-log | Gaussian log file cation |
| CsF8-.log | 68KB | chemical/x-gaussian-log | Gaussian log file anion |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/Cs.8FH/h;8*1H/q+8;;;;;;;;/p-8 |
| inchi | InChI=1S/Cs.FH.7F/h;1H;;;;;;;/q+1;;;;;;;;/p-1 |
| inchikey | BYVLSDCBFMZRAW-UHFFFAOYSA-M |
| inchikey | FREZUXCWMJCUSA-UHFFFAOYSA-F |
| inchikey | BYVLSDCBFMZRAW-UHFFFAOYSA-M |
| inchikey | FREZUXCWMJCUSA-UHFFFAOYSA-F |