Wilkinson catalyst dimer, G = -2513.242381 (no sym)

DOI: 10.14469/hpc/13602 Metadata

Created: 2024-01-12 09:19

Last modified: 2024-01-13 07:49

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
FEMWUQ.gjf 1KB chemical/x-gaussian-input Gaussian input file
FEMWUQ.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 11MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 25MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/13538 Wilkinson

Subject Keywords

KeywordValue
Gibbs_Energy -2513.242381
inchi InChI=1S/2ClH.4H3P.2Rh/h2*1H;4*1H3;;/q;;;;;;2*-1/p+2
inchi InChI=1S/2ClH.4H3P.2Rh/h2*1H;4*1H3;;/q;;;;;;2*-2/p+4
inchi InChI=1S/2ClH.4H3P.2Rh/h2*1H;4*1H3;;/q;;;;;;2*-1/p+2
inchikey DWMGVJZJLCZHIT-UHFFFAOYSA-R
inchikey ZBTLAMSMDRAVBQ-UHFFFAOYSA-P

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