Grubbs catalyst Def2-TZVPPD Ru dimethyl-cyclobutane intermediate, G= -1897.451361
DOI: 10.14469/hpc/13823 Metadata
Created: 2024-02-13 08:31
Last modified: 2024-02-15 12:57
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
schrock-Rucycle-2.gjf | 8KB | chemical/x-gaussian-input | Gaussian input file |
schrock-Rucycle-2.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 21MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Rawbinaryarray.baf | 41MB | 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 | -1897.451361 |
inchi | InChI=1S/C5H10.2Cl.2H3P.Ru/c1-5(2,3)4;;;;;/h1-2H2,3-4H3;;;2*1H3; |
inchi | InChI=1S/C5H10.2ClH.2H3P.Ru/c1-5(2,3)4;;;;;/h1-2H2,3-4H3;2*1H;2*1H3; |
inchi | InChI=1S/C5H10.2Cl.2H3P.Ru/c1-5(2,3)4;;;;;/h1-2H2,3-4H3;;;2*1H3; |
inchikey | AWPAFGSDZWVJMU-UHFFFAOYSA-N |
inchikey | HBCQPPPBOLIBNT-UHFFFAOYSA-N |