Oxetane to lactone conversion, CF3, wB97XD/Def2-TZVPP, GS, G = -758.050166
DOI: 10.14469/hpc/10828 Metadata
Created: 2022-08-08 08:25
Last modified: 2022-08-08 11:08
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-29-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-29-2.log | 313KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-29.fchk | 9MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10820 | Unexpected Isomerization of Oxetane-Carboxylic Acids |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -758.050166 |
| inchi | InChI=1S/C6H7F3O3/c7-6(8,9)5-3(2-12-5)1-4(10)11/h3,5H,1-2H2,(H,10,11)/t3-,5-/m0/s1 |
| inchikey | OGABHSUSYNLCAZ-UCORVYFPSA-N |