Wilkinson pre-catalyst, RhCl℗3, RP for loss of PH3.

DOI: 10.14469/hpc/13564 Metadata

Created: 2024-01-05 08:12

Last modified: 2024-01-06 09:45

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
W-RhClP3-6.gjf 997 chemical/x-gaussian-input Gaussian input file
W-RhClP3-6.log 6MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 5MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 1KB 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

Subject Keywords

KeywordValue
inchi InChI=1S/ClH.3H3P.Rh/h1H;3*1H3;/q;;;;-1/p+1
inchi InChI=1S/ClH.3H3P.Rh/h1H;3*1H3;/q;;;;-2/p+2
inchi InChI=1S/ClH.3H3P.Rh/h1H;3*1H3;/q;;;;-1/p+1
inchikey WFCXNQWHNMGMAW-UHFFFAOYSA-O
inchikey GEQWHFNDCJCJEY-UHFFFAOYSA-P
inchikey WFCXNQWHNMGMAW-UHFFFAOYSA-O

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