Wilkinson catalyst, phosphine, reductive elimination final step, TS Cl anti to P, G = -1336.267289, IRC

DOI: 10.14469/hpc/13556 Metadata

Created: 2024-01-04 08:20

Last modified: 2024-01-06 11:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-5.gjf 1KB chemical/x-gaussian-input Gaussian input file
checkpoint-5.log 5MB 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/13549 TS

Subject Keywords

KeywordValue
inchi InChI=1S/C2H6.ClH.2H3P.Rh/c1-2;;;;/h1-2H3;1H;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/C2H6.ClH.2H3P.Rh/c1-2;;;;/h1-2H3;1H;2*1H3;/q;;;;-1/p+1
inchikey ZEOMTZKJPVXLAQ-UHFFFAOYSA-O
inchikey DOPHTKVZVGTRMX-UHFFFAOYSA-O
inchikey ZEOMTZKJPVXLAQ-UHFFFAOYSA-O

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