Grubbs catalyst Def2-TZVPPD, Carbene rotation G = -1740.431640 IRC => Cl and P transposed G = -1740.432385
DOI: 10.14469/hpc/13836 Metadata
Created: 2024-02-15 09:59
Last modified: 2024-02-15 12:59
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| schrock-carbene-rot-TS-2-2-3.gjf | 7KB | chemical/x-gaussian-input | Gaussian input file |
| schrock-carbene-rot-TS-2-2-3.log | 359KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.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/13796 | Mechanistic templates computed for the Grubbs alkene-metathesis reaction. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1740.432385 |
| inchi | InChI=1S/CH2.2ClH.2H3P.Ru/h1H2;2*1H;2*1H3; |
| inchikey | WCWISQCOZZOEPP-UHFFFAOYSA-N |