ZUCPOP

DOI: 10.14469/hpc/10688 Metadata

Created: 2022-07-23 11:47

Last modified: 2022-07-30 16:01

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
input.gjf 1KB chemical/x-gaussian-input Gaussian input file
input.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 11MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/9242 3.3 - PredictionSet-19FNMR

Subject Keywords

KeywordValue
Gibbs_Energy -1306.284996
inchi InChI=1S/C7H7BF3O2S.Na/c1-14(12,13)7-4-2-3-6(5-7)8(9,10)11;/h2-5H,1H3;
inchi InChI=1S/C7H7BF3O2S.Na/c1-14(12,13)7-4-2-3-6(5-7)8(9,10)11;/h2-5H,1H3;/q-1;+1
inchi InChI=1S/C7H7BF3O2S.Na/c1-14(12,13)7-4-2-3-6(5-7)8(9,10)11;/h2-5H,1H3;
inchikey RDVHIQVDZAXBEK-UHFFFAOYSA-N
inchikey CLICOLDLZVXDFJ-UHFFFAOYSA-N

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