Oxetane to lactone conversion, wB97XD/Def2-TZVPP TS G = -420.863643 DG = 49.9
DOI: 10.14469/hpc/10810 Metadata
Created: 2022-08-06 13:23
Last modified: 2022-08-07 07:35
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-8.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-8.log | 245KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | 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 | -420.863643 |
| inchi | InChI=1S/C5H8O3/c1-4(3-6)2-5(7)8/h4,6H,1-3H2/t4-/m0/s1 |
| inchikey | KABIUZXGUVKFPX-BYPYZUCNSA-N |