Grubbs catalyst Def2-TZVPPD Ru cyclobutane intermediate ==> IRC ==> Alkene complex P and Cl transposed, G = -1818.939558 (G = -1818.930352)

DOI: 10.14469/hpc/13835 Metadata

Created: 2024-02-15 08:19

Last modified: 2024-02-15 13:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
schrock-Rucycle-2-2-3-7-2.gjf 7KB chemical/x-gaussian-input Gaussian input file
schrock-Rucycle-2-2-3-7-2.log 546KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 13MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 25MB 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 -1818.939558
inchi InChI=1S/C2H4.CH2.2Cl.2H3P.Ru/c1-2;;;;;;/h1-2H2;1H2;;;2*1H3;
inchi InChI=1S/C2H4.CH2.2ClH.2H3P.Ru/c1-2;;;;;;/h1-2H2;1H2;2*1H;2*1H3;
inchi InChI=1S/C2H4.CH2.2Cl.2H3P.Ru/c1-2;;;;;;/h1-2H2;1H2;;;2*1H3;
inchikey LZQILGRULKKXQG-UHFFFAOYSA-N
inchikey JJFNBWPNSOSTFJ-UHFFFAOYSA-N

Edit