difluoroOxetane to lactone conversion, wB97XD/Def2-TZVPP, TS G =
DOI: 10.14469/hpc/10814 Metadata
Created: 2022-08-06 15:37
Last modified: 2022-08-06 16:25
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-25.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-25.log | 270KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-25.fchk | 6MB | 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 | -619.420570 |
| inchi | InChI=1S/C5H6F2O3/c6-2-3(5(7)10)1-4(8)9/h2-3,5H,1H2,(H,8,9)/t3-,5+/m1/s1 |
| inchikey | HVHZFVNDVKIPFX-WUJLRWPWSA-N |