Acetyl chloride + HF + water, IRC
DOI: 10.14469/hpc/13172 Metadata
Created: 2023-08-28 08:58
Last modified: 2023-08-28 20:18
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| acetyl-chloride-add-elim-HF.gjf | 950 | chemical/x-gaussian-input | Gaussian input file |
| acetyl-chloride-add-elim-HF.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| acetyl-chloride-add-elim-HF.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 8MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13171 | The "double-headed" Curly arrow in mechanistic representations |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C2H3ClO.FH.H2O/c1-2(3)4;;/h1H3;1H;1H2 |
| inchikey | ODNHWSLGFXEERW-UHFFFAOYSA-N |