Wilkinson pre-catalyst, RhCl℗3 G = -1599.709347 (+H2 + ethene =-1,679.381781)
DOI: 10.14469/hpc/13555 Metadata
Created: 2024-01-04 08:11
Last modified: 2024-01-04 09:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| W-RhClP3.gjf | 971 | chemical/x-gaussian-input | Gaussian input file |
| W-RhClP3.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13538 | Wilkinson |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1599.709347 |
| inchi | InChI=1S/ClH.3H3P.Rh/h1H;3*1H3;/q;;;;-2/p+2 |
| inchikey | GEQWHFNDCJCJEY-UHFFFAOYSA-P |