Diazonium formate, G = -298.364750 => -374.802111

DOI: 10.14469/hpc/14276 Metadata

Created: 2024-05-19 17:21

Last modified: 2024-05-21 07:16

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
diazonium-formate.gjf 476 chemical/x-gaussian-input Gaussian input file
diazonium-formate.log 355KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 906 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
Gibbs_Energy -298.364750
inchi InChI=1S/CHO2.N2/c2-1-3;1-2/h2H;
inchi InChI=1S/CHN2O2/c2-3-1(4)5/h(H,4,5)
inchi InChI=1S/CHO2.N2/c2-1-3;1-2/h2H;
inchikey OPJULXGBLLCDBC-UHFFFAOYSA-N
inchikey GASZVDOYPVYGNE-UHFFFAOYSA-N

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