Grubbs catalyst Def2-TZVPPD ethene, G = -78.502983
DOI: 10.14469/hpc/13799 Metadata
Created: 2024-02-11 08:30
Last modified: 2024-02-15 12:56
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| schrock-Rucycle-ethene.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| schrock-Rucycle-ethene.log | 143KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 927KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 931 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13796 | Mechanistic templates computed for the Grubbs alkene-metathesis reaction. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -78.502983 |
| inchi | InChI=1S/C2H4/c1-2/h1-2H2 |
| inchikey | VGGSQFUCUMXWEO-UHFFFAOYSA-N |