IRUMEN

DOI: 10.14469/hpc/14307 Metadata

Created: 2024-06-01 13:49

Last modified: 2024-06-01 14:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
IRUMEN01.gjf 1KB chemical/x-gaussian-input Gaussian input file
IRUMEN01.log 4MB chemical/x-gaussian-log Gaussian log file
IRUMEN01.fchk 41MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 4KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 67MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
Gibbs_Energy -2884.702660
inchi InChI=1S/C5H5F3NO.C5H4F3NO.Cu/c2*1-3(9)2-4(10)5(6,7)8;/h2,10H,1H3;2H,1H3;/q2*-1;+3/p-1/b4-2-;;
inchikey WEKLGIXJRIHOMN-IUDDPPFWSA-M

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