Wilkinson catalyst, phosphine, before alkene complex formation, after H2 oxidative addition, Cl anti to P, G = -1257.765088 (+ PH3 + ethene = -1,679.351894)
DOI: 10.14469/hpc/13557 Metadata
Created: 2024-01-04 12:22
Last modified: 2024-01-06 09:45
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| W-H2-ClantotoP.gjf | 853 | chemical/x-gaussian-input | Gaussian input file |
| W-H2-ClantotoP.log | 522KB | 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 | -1257.765088 |
| inchi | InChI=1S/ClH.2H3P.Rh.2H/h1H;2*1H3;;;/q;;;-1;;/p+1 |
| inchikey | LXAZYGVLEHYYAN-UHFFFAOYSA-O |