Cyclopropanone ylid + butadiene, Def2-TZVPP, DCM, TS guess(mix) biradical, Cs symmetry G = -347.732127 => uwB97Xd
DOI: 10.14469/hpc/11241 Metadata
Created: 2022-09-30 08:40
Last modified: 2022-09-30 09:05
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-8-2-11-4-6.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-8-2-11-4-6.log | 609KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 10MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11246 | A new type of bispericyclic reaction: Cyclopropanone + butadiene. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -347.739346 |
| inchi | InChI=1S/C4H6.C3H4O/c1-3-4-2;1-3(2)4/h3-4H,1-2H2;1-2H2 |
| inchikey | QHAABNPRNJQAKQ-UHFFFAOYSA-N |