Wilkinson catalyst, phosphine, Alkene complex, before H2 oxidative addition, Cl anti to alkene, G = -1335.123301 (-1,679.373921)
DOI: 10.14469/hpc/13585 Metadata
Created: 2024-01-09 19:15
Last modified: 2024-01-10 15:04
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| RhNH2clP2-ts-final-2-5.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| RhNH2clP2-ts-final-2-5.log | 786KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 6MB | 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 |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1335.122793 |
| inchi | InChI=1S/C2H4.Cl.2H3P.Rh/c1-2;;;;/h1-2H2;;2*1H3; |
| inchi | InChI=1S/C2H4.ClH.2H3P.Rh/c1-2;;;;/h1-2H2;1H;2*1H3;/q;;;;-1/p+1 |
| inchi | InChI=1S/C2H4.Cl.2H3P.Rh/c1-2;;;;/h1-2H2;;2*1H3; |
| inchikey | WHURUEOKIXLPMS-UHFFFAOYSA-O |
| inchikey | HMIPTFYXLKAMMG-UHFFFAOYSA-N |