Wilkinson catalyst, phosphine, reductive elimination final step, TS Cl anti to P, G = -1336.267289, DG = 6.02 from iso route (TSre -1,679.350031)
DOI: 10.14469/hpc/13596 Metadata
Created: 2024-01-10 16:33
Last modified: 2024-01-11 14:15
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| TSoa-iso-1336.267281.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| TSoa-iso-1336.267281.log | 143KB | chemical/x-gaussian-log | Gaussian log 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 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/13559 | Identical to original route result |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1336.267281 |
| inchi | InChI=1S/C2H5.ClH.2H3P.Rh.H/c1-2;;;;;/h1H2,2H3;1H;2*1H3;;/q;;;;-1;/p+1 |
| inchikey | DOPHTKVZVGTRMX-UHFFFAOYSA-O |