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

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
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

DOIDescription
10.14469/hpc/13796 Mechanistic templates computed for the Grubbs alkene-metathesis reaction.

Subject Keywords

KeywordValue
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

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