Wilkinson catalyst, phosphine, ethene pi complex, MN15L/Def2-TZVPP, DCM, G = -1336.276898

DOI: 10.14469/hpc/13537 Metadata

Created: 2024-01-01 08:54

Last modified: 2024-01-12 16:47

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
W.gjf 1KB chemical/x-gaussian-input Gaussian input file
W.log 144KB 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/13603 Def2-SVPP version for R=Ph

Subject Keywords

KeywordValue
Gibbs_Energy -1336.276898
inchi InChI=1S/C2H4.Cl.2H3P.Rh.2H/c1-2;;;;;;/h1-2H2;;2*1H3;;;/q;;;;-1;;/p+1
inchi InChI=1S/C2H4.ClH.2H3P.Rh.2H/c1-2;;;;;;/h1-2H2;1H;2*1H3;;;/q;;;;-1;;/p+1
inchi InChI=1S/C2H4.Cl.2H3P.Rh.2H/c1-2;;;;;;/h1-2H2;;2*1H3;;;/q;;;;-1;;/p+1
inchikey PUVJEQROYMQGDC-UHFFFAOYSA-O
inchikey XJLOUNBGBQDXOB-UHFFFAOYSA-O

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