Oxetane to lactone conversion, with extra formic acid as proton transfer agent, wB97XD/Def2-TZVPP, TS, G = -610.649290 DG = 47.9
DOI: 10.14469/hpc/10839 Metadata
Created: 2022-08-10 07:06
Last modified: 2022-08-11 20:08
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-8-17-2-4-3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-8-17-2-4-3.log | 497KB | 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 | -610.649290 |
| inchi | InChI=1S/C5H8O3.CH2O2/c1-4(3-6)2-5(7)8;2-1-3/h4,6H,1-3H2;1H,(H,2,3)/t4-;/m0./s1 |
| inchikey | GRXDVZBPUZJPMW-WCCKRBBISA-N |