Grubbs, 2nd pseudorotationGrubbs, 2nd pseudorotation, G = -1818.921169 IRC ==> G = -1818.920832

DOI: 10.14469/hpc/13866 Metadata

Created: 2024-02-22 06:37

Last modified: 2024-02-25 08:45

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
schrock-Rucycl 2-3-2-3-3.gjf 7KB chemical/x-gaussian-input Gaussian input file
schrock-Rucycl 2-3-2-3-3.log 133KB 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

Member of collection / collaboration

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

Subject Keywords

KeywordValue
Gibbs_Energy -1818.920832
inchi InChI=1S/C3H6.2ClH.2H3P.Ru/c1-3-2;;;;;/h1-3H2;2*1H;2*1H3;
inchikey SBHAIHRVHQNPSJ-UHFFFAOYSA-N

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