Oxetane to lactone conversion, with extra HCl .2H2O as proton transfer agent and inversion, IRC
DOI: 10.14469/hpc/10842 Metadata
Created: 2022-08-11 06:17
Last modified: 2022-08-11 15:40
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-35-3-3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-35-3-3.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C5H9O3.Cl.2H2O/c6-2-1-5(3-7)4-8;;;/h5,7-8H,1,3-4H2;;2*1H2 |
| inchikey | BFLYLCKGNIHHEG-UHFFFAOYSA-N |