Oxetane to lactone conversion, with extra HCl .2H2O as proton transfer agent, TS, IRC
DOI: 10.14469/hpc/10837 Metadata
Created: 2022-08-10 07:05
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-35-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-35-2.log | 5MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-35-2.fchk | 2MB | 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/C5H8O3.ClH.2H2O/c6-2-4-1-5(7)8-3-4;;;/h4,6H,1-3H2;1H;2*1H2/t4-;;;/m0.../s1 |
| inchikey | MRLNQSSLWFPUOM-WJXVXWFNSA-N |