Wilkinson catalyst, phosphine, TS for alkene complex formation, before H2 oxidative addition, =>TS oa G = -1336.252797 (-1,679.335547)
DOI: 10.14469/hpc/13584 Metadata
Created: 2024-01-09 19:08
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 |
|---|---|---|---|
| iso.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| iso.log | 117KB | chemical/x-gaussian-log | Gaussian log file |
| iso.fchk | 7MB | 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 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/13586 | IRC |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1336.252797 |
| inchi | InChI=1S/C2H4.Cl.2H3P.Rh.2H/c1-2;;;;;;/h1-2H2;;2*1H3;;; |
| inchi | InChI=1S/C2H4.ClH.2H3P.Rh.2H/c1-2;;;;;;/h1-2H2;1H;2*1H3;;;/q;;;;-1;;/p+1 |
| inchi | InChI=1S/C2H4.Cl.2H3P.Rh.2H/c1-2;;;;;;/h1-2H2;;2*1H3;;; |
| inchikey | PUVJEQROYMQGDC-UHFFFAOYSA-O |
| inchikey | OJGLJWLUWSBAPL-UHFFFAOYSA-N |