Acetyl chloride + carbon P-ylid, IRC, G = -1113.737325
DOI: 10.14469/hpc/13267 Metadata
Created: 2023-09-14 18:03
Last modified: 2023-10-12 12:51
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| acetyl-chloride-P-ylid.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| acetyl-chloride-P-ylid.log | 5MB | chemical/x-gaussian-log | Gaussian log file |
| acetyl-chloride-P-ylid.fchk | 10MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 25MB | 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/C4H12P.C2H3ClO/c1-5(2,3)4;1-2(3)4/h5H,1H2,2-4H3;1H3 |
| inchi | InChI=1S/C4H11P.C2H3ClO/c1-5(2,3)4;1-2(3)4/h1H2,2-4H3;1H3 |
| inchikey | NTWLPSDBHBFYCP-UHFFFAOYSA-N |
| inchikey | PXCPEBXOLZMMQT-UHFFFAOYSA-N |