Oxetane to lactone conversion,wB97XD/Def2-TZVPP, GS NMR G = -420.943130
DOI: 10.14469/hpc/10807 Metadata
Created: 2022-08-06 08:56
Last modified: 2022-08-07 07:34
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| oxetane-3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| oxetane-3.log | 225KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 8MB | 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 | -420.943130 |
| inchi | InChI=1S/C5H8O3/c6-5(7)1-4-2-8-3-4/h4H,1-3H2,(H,6,7) |
| inchikey | FSJPCGQVHNWRGI-UHFFFAOYSA-N |