Oxetane to lactone conversion, with extra formic acid as proton transfer agent, retention, wB97XD/Def2-TZVPP, GS G = -610.725688
DOI: 10.14469/hpc/10845 Metadata
Created: 2022-08-11 20:06
Last modified: 2022-08-12 05:57
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-28-4.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-28-4.log | 1MB | 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 | -610.725688 |
| inchi | InChI=1S/C5H8O3.CH2O2/c6-5(7)1-4-2-8-3-4;2-1-3/h4H,1-3H2,(H,6,7);1H,(H,2,3) |
| inchi | InChI=1S/C6H10O5/c7-6-1-5-2-11(3-5)13-9-4-8-12-10-6/h4-5H,1-3H2 |
| inchi | InChI=1S/C5H8O3.CH2O2/c6-5(7)1-4-2-8-3-4;2-1-3/h4H,1-3H2,(H,6,7);1H,(H,2,3) |
| inchikey | PLZREPUALFNDNB-UHFFFAOYSA-N |
| inchikey | DURXEFRGUZCXHB-UHFFFAOYSA-N |