Oxetane dimer,, saddle=2 IRC
DOI: 10.14469/hpc/10907 Metadata
Created: 2022-08-17 15:29
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-saddle=2-840.781936=72.6.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| oxetane-dimer-saddle=2-840.781936=72.6.log | 11MB | 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/c2*1-4(3-6)2-5(7)8/h2*4,6H,1-3H2/t2*4-/m11/s1 |
| inchi | InChI=1S/2C5H8O3/c2*6-5(7)1-4-2-8-3-4/h2*4H,1-3H2,(H,6,7) |
| inchikey | KKLWUFJRTNENMZ-DGPROHSZSA-N |
| inchikey | ORDYTGUETDYMJJ-UHFFFAOYSA-N |