Wilkinson catalyst, phosphine, TS , MN15L/Def2-TZVPP, DCM, Cl anti to alkene G = -1336.271811

DOI: 10.14469/hpc/13541 Metadata

Created: 2024-01-01 16:53

Last modified: 2024-01-02 15:07

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
W-TS-iso-4.gjf 1KB chemical/x-gaussian-input Gaussian input file
W-TS-iso-4.log 689KB 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 -1336.271811
inchi InChI=1S/C2H5.Cl.2H3P.Rh.H/c1-2;;;;;/h1H2,2H3;;2*1H3;;/q;;;;-2;/p+2
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;;;;-2;/p+2
inchikey DOPHTKVZVGTRMX-UHFFFAOYSA-O
inchikey WBVOZZBSANRLEK-UHFFFAOYSA-P

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