Grubbs catalyst Def2-TZVPPD TS all the way from alkene to metallacyclobutane, G = -1818.911028 IRC

DOI: 10.14469/hpc/13856 Metadata

Created: 2024-02-18 20:16

Last modified: 2024-02-19 20:52

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
schrock-Rucycl 2-3-2.gjf 7KB chemical/x-gaussian-input Gaussian input file
schrock-Rucycl 2-3-2.log 6MB 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
inchi InChI=1S/C3H6.ClH.Cl.2H3P.Ru/c1-3-2;;;;;/h1-3H2;1H;;2*1H3;/q;;;;;-1/p+1
inchi InChI=1S/C2H4.CH2.2ClH.2H3P.Ru/c1-2;;;;;;/h1-2H2;1H2;2*1H;2*1H3;
inchi InChI=1S/C3H6.ClH.Cl.2H3P.Ru/c1-3-2;;;;;/h1-3H2;1H;;2*1H3;/q;;;;;-1/p+1
inchikey ROWWQZNUSZLBEY-UHFFFAOYSA-O
inchikey LZQILGRULKKXQG-UHFFFAOYSA-N
inchikey ROWWQZNUSZLBEY-UHFFFAOYSA-O

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