Grubbs catalyst Def2-TZVPPD Ru metallocyclobutane Cl and P transposed ==> G =-1818.944080 (-1818.939388 ) NBO7

DOI: 10.14469/hpc/13837 Metadata

Created: 2024-02-15 12:54

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-carbene-rot-TS-2-2-3.gjf 7KB chemical/x-gaussian-input Gaussian input file
schrock-carbene-rot-TS-2-2-3.log 510KB 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/C3H6.2ClH.2H3P.Ru/c1-3-2;;;;;/h1-3H2;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 SBHAIHRVHQNPSJ-UHFFFAOYSA-N
inchikey ROWWQZNUSZLBEY-UHFFFAOYSA-O

Edit