Methyl substituted Oxetane to lactone conversion with inversion, with two formic acids as proton transfer agent, wB97XD/Def2-TZVPP, TS, G = -839.762094
DOI: 10.14469/hpc/10855 Metadata
Created: 2022-08-13 07:40
Last modified: 2022-08-13 17:24
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| trimer.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| trimer.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| trimer.fchk | 18MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | 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 | -839.762094 |
| inchi | InChI=1S/C6H10O3.2CH2O2/c1-2-5(4-7)3-6(8)9;2*2-1-3/h2,5,7H,3-4H2,1H3;2*1H,(H,2,3)/t5-;;/m0../s1 |
| inchikey | WGCSFWZUCPIUPF-XRIGFGBMSA-N |