FUYDOT

DOI: 10.14469/hpc/10693 Metadata

Created: 2022-07-23 12:11

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 10MB 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 -1033.358661
inchi InChI=1S/C8H10BF3S/c1-13(2)8-6-4-3-5-7(8)9(10,11)12/h3-6H,1-2H3
inchikey DOBQWUSHZWMOHP-UHFFFAOYSA-N

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