Wilkinson catalyst, phosphine, Rh-alkyl intermediate, Cl anti to H from IRC G = -1336.278926

DOI: 10.14469/hpc/13545 Metadata

Created: 2024-01-03 12:33

Last modified: 2024-01-03 13:47

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
Rh-int.gjf 1KB chemical/x-gaussian-input Gaussian input file
Rh-int.log 430KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 7MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 16MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/13538 Wilkinson

Subject Keywords

KeywordValue
Gibbs_Energy -1336.278926
inchi InChI=1S/C2H5.Cl.2H3P.Rh.H/c1-2;;;;;/h1H2,2H3;;2*1H3;;/q;;;;-1;/p+1
inchi InChI=1S/C2H5.ClH.2H3P.Rh.H/c1-2;;;;;/h1H2,2H3;1H;2*1H3;;/q;;;;-1;/p+1
inchi InChI=1S/C2H5.Cl.2H3P.Rh.H/c1-2;;;;;/h1H2,2H3;;2*1H3;;/q;;;;-1;/p+1
inchikey DOPHTKVZVGTRMX-UHFFFAOYSA-O
inchikey MASQFEXKFBOMLN-UHFFFAOYSA-O

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