Wilkinson catalyst, phosphine, ethene pi complex, MN15L/Def2-TZVPP, DCM, => TSins IRC ==> product ==> remove agostic interaction TS = -1336.254415 (-1,679.337165) IRC =>product G = -1336.251295

DOI: 10.14469/hpc/13595 Metadata

Created: 2024-01-10 14:43

Last modified: 2024-01-10 15:04

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
remove-agostic-1336.254415-2-9.gjf 1KB chemical/x-gaussian-input Gaussian input file
remove-agostic-1336.254415-2-9.log 1MB 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/13593 Lower energy conformer

Subject Keywords

KeywordValue
Gibbs_Energy -1336.251295
inchi InChI=1S/C2H6Cl.2H3P.Rh.H/c1-2-4-3;;;;/h3H,1-2H2;2*1H3;;/q+1;;;-3;/p+2
inchi InChI=1S/C2H5.ClH.2H3P.Rh.H/c1-2;;;;;/h1H2,2H3;1H;2*1H3;;/q;;;;-1;/p+1
inchikey QHQJTXWXNGZOKF-UHFFFAOYSA-P
inchikey DOPHTKVZVGTRMX-UHFFFAOYSA-O

Edit