SAXITB7-1-9-1-10-1-1-1-21-1-2, G = -1075.435279

DOI: 10.14469/hpc/13493 Metadata

Created: 2023-12-15 15:08

Last modified: 2023-12-20 14:01

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
SAXITB7-1-9-1-10-1-1-1-21-1-2.gjf 2KB chemical/x-gaussian-input Gaussian input file
SAXITB7-1-9-1-10-1-1-1-21-1-2.log 342KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 118MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 201MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/177 Computation data for Henry Rzepa's blog

Subject Keywords

KeywordValue
Gibbs_Energy -1075.435279
inchi InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1
inchikey RPQXVSUAYFXFJA-HGRQIUPRSA-N

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