Wilkinson catalyst, phosphine, before alkene complex formation, after H2 oxidative addition, G = -1257.757921 (+ ethene = -1,336.261977)
DOI: 10.14469/hpc/13553 Metadata
Created: 2024-01-03 17:46
Last modified: 2024-01-04 08:04
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| W-H2.gjf | 854 | chemical/x-gaussian-input | Gaussian input file |
| W-H2.log | 804KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13538 | Wilkinson |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1257.757921 |
| inchi | InChI=1S/ClH.2H3P.Rh.2H/h1H;2*1H3;;;/q;;;-1;;/p+1 |
| inchikey | LXAZYGVLEHYYAN-UHFFFAOYSA-O |