Wilkinson catalyst, ethane product, G = -79.705256 (-79.672434 for ethene + H2), DG = -20.6
DOI: 10.14469/hpc/13550 Metadata
Created: 2024-01-03 14:48
Last modified: 2024-01-03 15:04
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| W-ethane.gjf | 618 | chemical/x-gaussian-input | Gaussian input file |
| W-ethane.log | 142KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 994KB | 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 | -79.705256 |
| inchi | InChI=1S/C2H6/c1-2/h1-2H3 |
| inchikey | OTMSDBZUPAUEDD-UHFFFAOYSA-N |