Oxetane to lactone conversion, CH3, wB97XD/Def2-TZVPP, TS, G = -460.180475 DG = 38.3
DOI: 10.14469/hpc/10830 Metadata
Created: 2022-08-08 09:23
Last modified: 2022-08-08 10:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-8-16-5.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-8-16-5.log | 828KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 7MB | 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 | -460.180475 |
| inchi | InChI=1S/C6H10O3/c1-2-5(4-7)3-6(8)9/h2,5,7H,3-4H2,1H3/t5-/m0/s1 |
| inchikey | UPBCAVKNQYWMKH-YFKPBYRVSA-N |