Wilkinson catalyst,(triphenylphosphine)2Cl+H2, MN15L/Def2-SVPP, DCM, ==> from crystal structure G = -3675.329569
DOI: 10.14469/hpc/13622 Metadata
Created: 2024-01-15 08:48
Last modified: 2024-01-15 14:37
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| KUYTIH.gjf | 6KB | chemical/x-gaussian-input | Gaussian input file |
| KUYTIH.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| KUYTIH.fchk | 39MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 67MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13538 | Wilkinson |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -3675.329569 |
| inchi | InChI=1S/3C18H15P.ClH.Rh.2H/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;/h3*1-15H;1H;;;/q;;;;-2;;/p+2 |
| inchikey | GQOISQGKEDCFEI-UHFFFAOYSA-P |