Grubbs catalyst Def2-TZVPPD Ru cyclobutane intermediate ==> TS, G = -1818.928461

DOI: 10.14469/hpc/13798 Metadata

Created: 2024-02-11 07:18

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-2-2.gjf 7KB chemical/x-gaussian-input Gaussian input file
schrock-Rucycle-2-2.log 1MB 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 -1818.928461
inchi InChI=1S/C2H4.CH2.2Cl.2H3P.Ru/c1-2;;;;;;/h1-2H2;1H2;;;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/C2H4.CH2.2Cl.2H3P.Ru/c1-2;;;;;;/h1-2H2;1H2;;;2*1H3;/q;;;;;;-1/p+1
inchikey LZQILGRULKKXQG-UHFFFAOYSA-N
inchikey JPTALIUUQCXIQH-UHFFFAOYSA-O

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