Wilkinson catalyst, phosphine, TS for alkene complex formation, after H2 oxidative addition, G = -1336.252761 ( -1,679.335511)

DOI: 10.14469/hpc/13569 Metadata

Created: 2024-01-06 08:03

Last modified: 2024-01-06 11:46

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
W-pi--1336.252761.gjf 1KB chemical/x-gaussian-input Gaussian input file
W-pi--1336.252761.log 293KB 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/13575 IRC

Subject Keywords

KeywordValue
Gibbs_Energy -1336.252761
inchi InChI=1S/C2H4.ClH.2H3P.Rh.2H/c1-2;;;;;;/h1-2H2;1H;2*1H3;;;/q;;;;-1;;/p+1
inchikey PUVJEQROYMQGDC-UHFFFAOYSA-O

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