Oxetane to lactone conversion, wB97XD/Def2-TZVPP TS G = -420.863643 STABLE wavefunction
DOI: 10.14469/hpc/10822 Metadata
Created: 2022-08-07 10:32
Last modified: 2022-08-08 09:47
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-24-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-24-2.log | 57KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-24.fchk | 27MB | 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 |
|---|---|
| inchi | InChI=1S/C5H8O3/c1-4(3-6)2-5(7)8/h4,6H,1-3H2/t4-/m0/s1 |
| inchikey | KABIUZXGUVKFPX-BYPYZUCNSA-N |