Wilkinson catalyst, phosphine, ethene pi complex, MN15L/Def2-TZVPP, DCM, => TSins IRC ==> product ==> remove agostic interaction TS = -1336.254415 (-1,679.337165)
DOI: 10.14469/hpc/13589 Metadata
Created: 2024-01-10 10:52
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 |
|---|---|---|---|
| remove-agostic-1336.254415-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| remove-agostic-1336.254415-2.log | 142KB | chemical/x-gaussian-log | Gaussian log file |
| Gau-86647.fchk | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint 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/13594 | IRC |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1336.254415 |
| inchi | InChI=1S/C2H5.ClH.2H3P.Rh.H/c1-2;;;;;/h1H2,2H3;1H;2*1H3;;/q;;;;-1;/p+1 |
| inchikey | DOPHTKVZVGTRMX-UHFFFAOYSA-O |