Wilkinson catalyst, phosphine, Rh-alkyl intermediate, pseudorotation about 14-1-10 Cl anti to H TS G = -1336.271671 (+PH3 -1,679.354421)
DOI: 10.14469/hpc/13554 Metadata
Created: 2024-01-04 08:03
Last modified: 2024-01-06 10:56
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| W-pseudo-14.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| W-pseudo-14.log | 1MB | 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 |
| Rawbinaryarray.baf | 16MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13538 | Wilkinson |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/13562 | IRC |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1336.271671 |
| inchi | InChI=1S/C2H5.ClH.2H3P.Rh.H/c1-2;;;;;/h1H2,2H3;1H;2*1H3;;/q;;;;-1;/p+1 |
| inchikey | DOPHTKVZVGTRMX-UHFFFAOYSA-O |