Bridge-Methyl substituted oxetane to lactone conversion with two formic acids as proton transfer agent, wB97XD/Def2-TZVPP, GS iso, G = -839.801474
DOI: 10.14469/hpc/10870 Metadata
Created: 2022-08-15 11:39
Last modified: 2022-08-15 13:52
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| trimer-gs 2-4-5-2-2-5-3-4.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| trimer-gs 2-4-5-2-2-5-3-4.log | 208KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 18MB | 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 | -839.801474 |
| inchi | InChI=1S/C6H10O3.2CH2O2/c1-6(2-5(7)8)3-9-4-6;2*2-1-3/h2-4H2,1H3,(H,7,8);2*1H,(H,2,3) |
| inchikey | JBWLKRFIRDFEKR-UHFFFAOYSA-N |