Oxetane to lactone conversion, CF3, wB97XD/Def2-TZVPP, TS, G =-757.954007, DG = 60.3
DOI: 10.14469/hpc/10824 Metadata
Created: 2022-08-07 19:32
Last modified: 2022-08-08 11:09
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-8-16.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-8-16.log | 490KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.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 | -757.954007 |
| inchi | InChI=1S/C6H7F3O3/c7-6(8,9)2-4(3-10)1-5(11)12/h2,4,10H,1,3H2/t4-/m1/s1 |
| inchikey | CIVIKQKMTTWFIN-SCSAIBSYSA-N |