Wilkinson, OA of H2, G = -1257.756800 ( PH3 + ethene = -1,679.343606) IRC ==> sigma complex, G = -1257.765214
DOI: 10.14469/hpc/13566 Metadata
Created: 2024-01-05 12:31
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 |
|---|---|---|---|
| Rh-OA-2-4.gjf | 883 | chemical/x-gaussian-input | Gaussian input file |
| Rh-OA-2-4.log | 213KB | 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 | -1257.765214 |
| inchi | InChI=1S/Cl.2H3P.Rh.2H/h;2*1H3;;; |
| inchi | InChI=1S/ClH.2H3P.Rh.H2/h1H;2*1H3;;1H/q;;;-1;/p+1 |
| inchi | InChI=1S/Cl.2H3P.Rh.2H/h;2*1H3;;; |
| inchikey | DLITXNNXQVYPOR-UHFFFAOYSA-O |
| inchikey | ZZYWRFVELZSGFP-UHFFFAOYSA-N |