Acetyl chloride + carbon ylid, IRC
DOI: 10.14469/hpc/13175 Metadata
Created: 2023-08-30 09:13
Last modified: 2023-10-12 12:53
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| acetyl-chloride-carbon-ylid.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| acetyl-chloride-carbon-ylid.log | 696KB | chemical/x-gaussian-log | Gaussian log file |
| acetyl-chlorine-add-elim-amine.fchk | 6MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13171 | The "double-headed" Curly arrow in mechanistic representations |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -839.593131 |
| inchi | InChI=1S/C3H4N2.C2H3ClO/c1-2-5-3-4-1;1-2(3)4/h1-2,4-5H;1H3 |
| inchikey | LCISLTOZEZNKKU-UHFFFAOYSA-N |