88-1

DOI: 10.14469/hpc/9972 Metadata

Created: 2021-11-18 12:08

Last modified: 2022-05-20 12:14

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
input-1.gjf 1KB chemical/x-gaussian-input Gaussian input file
input-1.log 604KB 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 -944.005166
inchi InChI=1S/C7H14ClFN2/c8-7-10-1-4-11(9,5-2-10)6-3-10/h1-7H2
inchikey GYJSRGUMNAPBGQ-UHFFFAOYSA-N

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