Oxetane to lactone conversion, IRC
DOI: 10.14469/hpc/10812 Metadata
Created: 2022-08-06 13:58
Last modified: 2022-08-06 14:48
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 | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-8.fchk | 944KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C5H8O3/c6-5(7)1-4-2-8-3-4/h4H,1-3H2,(H,6,7) |
| inchi | InChI=1S/C5H8O3/c1-4(3-6)2-5(7)8/h4,6H,1-3H2/t4-/m0/s1 |
| inchi | InChI=1S/C5H8O3/c6-5(7)1-4-2-8-3-4/h4H,1-3H2,(H,6,7) |
| inchikey | FSJPCGQVHNWRGI-UHFFFAOYSA-N |
| inchikey | KABIUZXGUVKFPX-BYPYZUCNSA-N |
| inchikey | FSJPCGQVHNWRGI-UHFFFAOYSA-N |