Oxetane dimer, isomer 1 TS, G = -840.862584, IRC, phase 1,27
DOI: 10.14469/hpc/10906 Metadata
Created: 2022-08-17 15:28
Last modified: 2022-08-18 09:23
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| oxetane-dimer-TS-840.862584-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| oxetane-dimer-TS-840.862584-2.log | 5MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | 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/2C5H8O3/c6-2-4-1-5(7)8-3-4;1-4(3-6)2-5(7)8/h2*4,6H,1-3H2/t2*4-/m11/s1 |
| inchikey | CNFAKAXKSANRKJ-DGPROHSZSA-N |