Grubbs catalyst Def2-TZVPPD Ru TS, PR-P-AX2Eq G = -1740.417252

DOI: 10.14469/hpc/13826 Metadata

Created: 2024-02-14 07:38

Last modified: 2024-02-15 12:56

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
PR-P-AX2Eq-1740.417252.gjf 7KB chemical/x-gaussian-input Gaussian input file
PR-P-AX2Eq-1740.417252.log 89KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 7MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 1KB 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 -1740.417252
inchi InChI=1S/CH2.2ClH.2H3P.Ru/h1H2;2*1H;2*1H3;/q;;;;;+1/p-1
inchikey BOCKULIHFFGOMN-UHFFFAOYSA-M

Edit