Acetyl chloride + carbon S-ylid, IRC, G = -1130.636481
DOI: 10.14469/hpc/13244 Metadata
Created: 2023-09-06 15:37
Last modified: 2023-09-06 17:57
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| acetyl-chloride-S-ylid.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| acetyl-chloride-S-ylid.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| acetyl-chloride-S-ylid.fchk | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 16MB | 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/C3H8S.C2H3ClO/c1-4(2)3;1-2(3)4/h1H2,2-3H3;1H3 |
| inchikey | FTMKMBRNYUGOFR-UHFFFAOYSA-N |