Wilkinson catalyst, RhCl℗2 catalyst, Cl anti to Lp, G = -1256.568785 (+ H2 + ethene = -1,336.241219)
DOI: 10.14469/hpc/13551 Metadata
Created: 2024-01-03 15:14
Last modified: 2024-01-04 12:34
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| W-RhClP2.gjf | 735 | chemical/x-gaussian-input | Gaussian input file |
| W-RhClP2.log | 896KB | 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 | -1256.568785 |
| inchi | InChI=1S/ClH.2H3P.Rh/h1H;2*1H3;/q;;;-1/p+1 |
| inchikey | YJIVMFUUAHOARH-UHFFFAOYSA-O |