TrifluoroMethyl substituted oxetane to lactone conversion with two formic acids as proton transfer agent, wB97XD/Def2-TZVPP, GS, G = -1137.618400
DOI: 10.14469/hpc/10860 Metadata
Created: 2022-08-14 06:35
Last modified: 2022-08-14 09:43
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| trimer-gs 2-4-5-2-2-4.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| trimer-gs 2-4-5-2-2-4.log | 4MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 21MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | 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 | -1137.618400 |
| inchi | InChI=1S/C6H7F3O3.2CH2O2/c7-6(8,9)5-3(2-12-5)1-4(10)11;2*2-1-3/h3,5H,1-2H2,(H,10,11);2*1H,(H,2,3)/t3-,5-;;/m0../s1 |
| inchikey | JTWXKNRNVWEPMM-JPNDJORHSA-N |