Wilkinson catalyst, phosphine, ethene pi complex, MN15L/Def2-TZVPP, DCM, => TSins IRC ==> product ==> remove agostic interaction => pseudorotation G = 1336.256628 (-1,679.339378) IRC

DOI: 10.14469/hpc/13597 Metadata

Created: 2024-01-10 16:44

Last modified: 2024-01-11 14:15

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
pseudo-iso-1336.256628-2.gjf 1KB chemical/x-gaussian-input Gaussian input file
pseudo-iso-1336.256628-2.log 3MB 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

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/13592 TS

Subject Keywords

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

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