Difluoro-oxetane to lactone conversion, GS NMR, G
DOI: 10.14469/hpc/10815 Metadata
Created: 2022-08-06 16:23
Last modified: 2022-08-06 17:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-26.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-26.log | 765KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-26.fchk | 10MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -619.495248 |
| inchi | InChI=1S/C5H6F2O3/c6-4-2(1-3(8)9)5(7)10-4/h2,4-5H,1H2,(H,8,9)/t4-,5-/m0/s1 |
| inchikey | MADDGIXPKWLWAG-WHFBIAKZSA-N |